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CASTEP Scientific References - 2018

  1. Yishang Wu et al.,
    Electron density modulation of NiCo2S4 nanowires by nitrogen incorporation for highly efficient hydrogen evolution catalysis,
    Nature Communications 9 (2018) 1425 ( abstract )
  2. Claire L. Hobday et al.,
    Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling,
    Nature Communications 9 (2018) 1429 ( abstract )
  3. Yurui Xue et al.,
    Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution,
    Nature Communications 9 (2018) 1460 ( abstract )
  4. Edgar A. Engel, Andrea Anelli, Michele Ceriotti, Chris J. Pickard & Richard J. Needs,
    Mapping uncharted territory in ice from zeolite networks to ice structures,
    Nature Communications 9 (2018) 2173 ( abstract )
  5. Jian Jiang et al.,
    Atomic-level insight into super-efficient electrocatalytic oxygen evolution on iron and vanadium co-doped nickel (oxy)hydroxide,
    Nature Communications 9 (2018) 2885 ( abstract )
  6. Ka. H. Hong, Angel M. Arevalo-Lopez, James Cumby, Clemens Ritter & J. Paul Attfield,
    Long range electronic phase separation in CaFe3O5,
    Nature Communications 9 (2018) 2975 ( abstract )
  7. Miriding Mutailipu et al.,
    Ba3Mg3(BO3)3F3 polymorphs with reversible phase transition and high performances as ultraviolet nonlinear optical materials,
    Nature Communications 9 (2018) 3089 ( abstract )
  8. Xiaoyan Yang et al.,
    Cooperative mechanisms of oxygen vacancy stabilization and migration in the isolated tetrahedral anion Scheelite structure,
    Nature Communications 9 (2018) 4484 ( abstract )
  9. Robin Turnbull et al.,
    Unusually complex phase of dense nitrogen at extreme conditions,
    Nature Communications 9 (2018) 4717 ( abstract )
  10. Pawan Kumar et al.,
    Polymer morphology and interfacial charge transfer dominate over energy-dependent scattering in organic-inorganic thermoelectrics,
    Nature Communications 9 (2018) 5347 ( abstract )
  11. Lauren N. McHugh et al.,
    Hydrolytic stability in hemilabile metal-organic frameworks,
    Nature Chemistry 10 (2018) 1096-1102 ( abstract )
  12. N. Mortazavi et al.,
    Interplay of water and reactive elements in oxidation of alumina-forming alloys,
    Nature Materials 17 (2018) 610-617 ( abstract )
  13. Xue Han et al.,
    Reversible adsorption of nitrogen dioxide within a robust porous metal-organic framework,
    Nature Materials 17 (2018) 691-696 ( abstract )
  14. Aravind Puthirath Balan et al.,
    Exfoliation of a non-van der Waals material from iron ore hematite,
    Nature Nanotechnology 13 (2018) 602-609 ( abstract )
  15. Diego Carnevale, Benoit Grosjean & Geoffrey Bodenhausen,
    Dipolar couplings in solid polypeptides probed by 14N NMR spectroscopy,
    Communications Chemistry 1 (2018) 73 ( abstract )
  16. Xiaolei Feng et al.,
    Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure,
    Communications Chemistry 1 (2018) 85 ( abstract )
  17. Chunfei Zhang et al.,
    Catalytic mechanism of graphene-nickel interface dipole layer for binder free electrochemical sensor applications,
    Communications Chemistry 1 (2018) 94 ( abstract )
  18. Panpan Zhang et al.,
    Exposed high-energy facets in ultradispersed sub-10 nm SnO2 nanocrystals anchored on graphene for pseudocapacitive sodium storage and high-performance quasi-solid-state sodium-ion capacitors,
    NPG Asia Materials 10 (2018) 429-440 ( abstract )
  19. Fredrik S. Hage et al.,
    Nanoscale momentum-resolved vibrational spectroscopy,
    Science Advances 4 (2018) eaar7495 ( abstract )
  20. Yongtao Zou et al.,
    Thermoelasticity and anomalies in the pressure dependence of phonon velocities in niobium,
    Applied Physics Letters 112 (2018) 011901 ( abstract )
  21. Mamoru Kitaura et al.,
    Shallow electron traps formed by Gd2+ ions adjacent to oxygen vacancies in cerium-doped Gd3Al2Ga3O12 crystals,
    Applied Physics Letters 112 (2018) 041906 ( abstract )
  22. Haichang Lu, Yuzheng Guo, and John Robertson,
    Band edge states, intrinsic defects, and dopants in monolayer HfS2 and SnS2,
    Applied Physics Letters 112 (2018) 062105 ( abstract )
  23. J. E. Beevers et al.,
    Enhanced magnetoelectric effect in M-type hexaferrites by Co substitution into trigonal bi-pyramidal sites,
    Applied Physics Letters 112 (2018) 082401 ( abstract )
  24. Chang-In Park, Zhenlan Jin, In-Hui Hwang, Eun-Suk Jeong, and Sang-Wook Han,
    Linear defects and electrical properties of ZnO nanorods,
    Applied Physics Letters 112 (2018) 253101 ( abstract )
  25. Kuilong Li et al.,
    Investigation of CHF3 treatment on the energy band at the MoS2/HfZrO4 heterostructure,
    Applied Physics Letters 113 (2018) 143506 ( abstract )
  26. Yuta Saito and John Robertson,
    Direct transition of a HfGeTe4 ternary transition-metal chalcogenide monolayer with a zigzag van der Waals gap,
    APL Materials 6 (2018) 046104 ( abstract )
  27. Haichang Lu, Andrew Kummel, and John Robertson,
    Passivating the sulfur vacancy in monolayer MoS2,
    APL Materials 6 (2018) 066104 ( abstract )
  28. Xiao Dong, Yongyong Wang and Xiaohui Song,
    Engineering intermediate-band photovoltaic material by heavily co-doping selenium and nitrogen in silicon,
    Applied Physics Express 11 (2018) 011303 ( abstract )
  29. Xiao Dong, Yongyong Wang, Xiaohui Song and Feng Yang,
    First-principles studies of a photovoltaic material based on silicon heavily codoped with sulfur and nitrogen,
    Applied Physics Express 11 (2018) 031303 ( abstract )
  30. Xiao Dong, Xiuxiu Fang, Yongyong Wang, Xiaohui Song and Zhansheng Lu,
    Modulating the band structure and sub-bandgap absorption of Co-hyperdoped silicon by co-doping with shallow-level elements,
    Applied Physics Express 11 (2018) 061301 ( abstract )
  31. Mengfei Lu et al.,
    Effects of (C, N, S, P)/V co-doping on the electronic structures of InNbO4 from first principle calculations,
    Materials Research Express 5 (2018) 025515 ( abstract )
  32. Han-Yu Xue et al.,
    Studying the properties of a predicted tetragonal silicon by first principles,
    Materials Research Express 5 (2018) 035910 ( abstract )
  33. Senlin Li, Jinliang Huang, Xiangmei Ning, Yongcha Chen and Qingkui Shi,
    First-principles study of Mn-S codoped anatase TiO2,
    Materials Research Express 5 (2018) 045005 ( abstract )
  34. Renhui Zhang, Yingchang Yang, Senlin Leng and Qing Wang,
    Photocatalytic activity of Ti3+ self-doped dark TiO2 ultrafine nanorods, grey SiO2 nanotwin crystalline, and their composite under visible light,
    Materials Research Express 5 (2018) 045044 ( abstract )
  35. Toshihiro Okajima, Junjun Jia and Yuzo Shigesato,
    Geometric structure of Sn dopants in sputtered TiO2 film revealed by x-ray absorption spectroscopy and first-principles DFT calculations,
    Materials Research Express 5 (2018) 046412 ( abstract )
  36. Zhan-Ju Jia, Yu-An Wang, Zong-Yan Zhao and Qing-Ju Liu,
    Structural and electronic properties of low-index stoichiometric Cu2ZnSnS4 surfaces,
    Materials Research Express 5 (2018) 055902 ( abstract )
  37. Yu Diao and Lei Liu,
    Optical properties of Cs adsorbed wurtzite GaAs nanowires by first-principles study,
    Materials Research Express 5 (2018) 065047 ( abstract )
  38. Cheng He, Ming Cheng and WenXue Zhang,
    Tunable electronic and magnetic properties of transition metals doped antimonene: a first-principles study,
    Materials Research Express 5 (2018) 065059 ( abstract )
  39. Xu He et al.,
    Simulation of high-efficiency CdTe solar cells with Zn1-xMgxO window layer by SCAPS software,
    Materials Research Express 5 (2018) 065907 ( abstract )
  40. ZiCheng Ling et al.,
    Effects of cobalt content on the microstructural and mechanical/electrical properties of graphene reinforced copper matrix composites,
    Materials Research Express 5 (2018) 076511 ( abstract )
  41. Wang Jingqin, Zhang Ying and Kang Huiling,
    Study on properties of AgSnO2 contact materials doped with rare earth Y,
    Materials Research Express 5 (2018) 085902 ( abstract )
  42. Jinyu Hu, Jing Wei, Yongfan Zhang, Qiaohong Li and Kechen Wu,
    Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation,
    Materials Research Express 5 (2018) 096204 ( abstract )
  43. Kingsley O Obodo et al.,
    Influence of Tm, Ho and Er dopants on the properties of Yb activated ZnTiO3 perovskite: a density functional theory insight,
    Materials Research Express 5 (2018) 106202 ( abstract )
  44. Bixia Yao et al.,
    Phase stability, electronic structure and mechanical properties of Cr and Ti doped Pt3Al: first-principles calculations,
    Materials Research Express 5 (2018) 106517 ( abstract )
  45. Dongrui Li, Zhengjun Liu and Yunhai Su,
    Effect of TiN on microstructure and wear resistance of Fe-Cr-C hardfacing alloy: experimental research and first-principles calculation,
    Materials Research Express 5 (2018) 116513 ( abstract )
  46. S.-R. G. Christopoulos et al.,
    Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases,
    Journal of Applied Physics 123 (2018) 025103 ( abstract )
  47. A. Kordatos, N. Kelaidis, and A. Chroneos,
    Defect pair formation in fluorine and nitrogen codoped TiO2,
    Journal of Applied Physics 123 (2018) 161510 ( abstract )
  48. E. M. Benecha and E. B. Lombardi,
    Cu doped diamond: Effect of charge state and defect aggregation on spin interactions in a 3d transition metal doped wide band-gap semiconductor,
    Journal of Applied Physics 123 (2018) 185706 ( abstract )
  49. Santosh Singh and Madhvendra Nath Tripathi,
    Sr-doped LaMoN3 and LaWN3: New degenerate p-type nitrides,
    Journal of Applied Physics 124 (2018) 065109 ( abstract )
  50. Xintong Qi, Nao Cai, Ting Chen, Siheng Wang, and Baosheng Li,
    Experimental and theoretical studies on the elasticity of tungsten to 13 GPa,
    Journal of Applied Physics 124 (2018) 075902 ( abstract )
  51. Ying Wang, Xiong Yang, Yanhong Xue, and Yifei Chen,
    Exploration of magnetic shape memory alloys in Ga2MoX (X=Cr, Mn, Fe, Co, and Ni) systems: A first-principles study,
    Journal of Applied Physics 124 (2018) 085112 ( abstract )
  52. Qiyan Xu et al.,
    Cs0.33WO3 as a high-performance transparent solar radiation shielding material for windows,
    Journal of Applied Physics 124 (2018) 193102 ( abstract )
  53. Y. Cui et al.,
    First principles study on ferromagnetism of diluted magnetic semiconductor Li(Zn, Mn)N,
    Journal of Applied Physics 124 (2018) 203901 ( abstract )
  54. Prutthipong Tsuppayakorn-aek et al.,
    The ideal commensurate value of Sc and the superconducting phase under high pressure,
    Journal of Applied Physics 124 (2018) 225901 ( abstract )
  55. Lingyu Liu et al.,
    3D hybrid carbon composed of multigraphene bridged by carbon chains,
    AIP Advances 8 (2018) 015019 ( abstract )
  56. Y. D. Zhang and J. Feng,
    CH3NH3Pb1−xMgxI3 perovskites as environmentally friendly photovoltaic materials,
    AIP Advances 8 (2018) 015218 ( abstract )
  57. Guiping Liu et al.,
    Crystal structure and elasticity of Al-bearing phase H under high pressure,
    AIP Advances 8 (2018) 055219 ( abstract )
  58. Sihao Deng et al.,
    Strain-assisted band gap modulation in intrinsic and aluminum doped p-type SiC,
    AIP Advances 8 (2018) 075216 ( abstract )
  59. Hongxia Bu et al.,
    Electronic and mechanical properties of C/Si phases with sp2 and sp3 hybridization: A first-principles study,
    AIP Advances 8 (2018) 075326 ( abstract )
  60. YunXuan Zhou, Pei Yan, XiaoYu Chong, and Jing Feng,
    Revealing the stability, elastic properties and electronic structures of Pd-V intermetallics via first principle calculations,
    AIP Advances 8 (2018) 105132 ( abstract )
  61. Si Zhou, Cheng-Cheng Liu, Jijun Zhao & Yugui Yao,
    Monolayer group-III monochalcogenides by oxygen functionalization: a promising class of two-dimensional topological insulators,
    npj Quantum Materials 3 (2018) 16 ( abstract )
  62. Prutthipong Tsuppayakorn-aek, Wei Luo, Rajeev Ahuja & Thiti Bovornratanaraks,
    The High-Pressure Superconducting Phase of Arsenic,
    Scientific Reports 8 (2018) 3026 ( abstract )
  63. T. J. Willis et al.,
    Diffusion mechanism in the sodium-ion battery material sodium cobaltate,
    Scientific Reports 8 (2018) 3210 ( abstract )
  64. Jamie L. Manson et al.,
    Implications of bond disorder in a S=1 kagome lattice,
    Scientific Reports 8 (2018) 4745 ( abstract )
  65. Yi Wen, Yun Xu, Kyle S. Brinkman & Lindsay Shuller-Nickles,
    Atomistic scale investigation of cation ordering and phase stability in Cs-substituted Ba1.33Zn1.33Ti6.67O16, Ba1.33Ga2.66Ti5.67O16 and Ba1.33Al2.66Ti5.33O16 hollandite,
    Scientific Reports 8 (2018) 5003 ( abstract )
  66. Prutthipong Tsuppayakorn-aek, Wei Luo, Teeraphat Watcharatharapong, Rajeev Ahuja & Thiti Bovornratanaraks,
    Structural prediction of host-guest structure in lithium at high pressure,
    Scientific Reports 8 (2018) 5278 ( abstract )
  67. Weiwei Xu, Chongyang Chen, Chao Tang, Youyong Li & Lai Xu,
    Design of Boron Doped C2N-C3N Coplanar Conjugated Heterostructure for Efficient HER Electrocatalysis,
    Scientific Reports 8 (2018) 5661 ( abstract )
  68. Weiguang Ran et al.,
    Break the Interacting Bridge between Eu3+ Ions in the 3D Network Structure of CdMoO4: Eu3+ Bright Red Emission Phosphor,
    Scientific Reports 8 (2018) 5936 ( abstract )
  69. Apostolos Kordatos, Navaratnarajah Kuganathan, Nikolaos Kelaidis, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Defects and lithium migration in Li2CuO2,
    Scientific Reports 8 (2018) 6754 ( abstract )
  70. Huanglong Li et al.,
    Native point defects of semiconducting layered Bi2O2Se,
    Scientific Reports 8 (2018) 10920 ( abstract )
  71. Liu Lei et al.,
    First principles calculation of the nonhydrostatic effects on structure and Raman frequency of 3C-SiC,
    Scientific Reports 8 (2018) 11279 ( abstract )
  72. Denghui Ji et al.,
    Role of an external electric field on hybrid halide perovskite CH3NH3PbI3 band gaps,
    Scientific Reports 8 (2018) 12492 ( abstract )
  73. Navaratnarajah Kuganathan, Apostolos Kordatos & Alexander Chroneos,
    Li2SnO3 as a Cathode Material for Lithium-ion Batteries: Defects, Lithium Ion Diffusion and Dopants,
    Scientific Reports 8 (2018) 12621 ( abstract )
  74. Nihar R. Pradhan et al.,
    Phase Modulators Based on High Mobility Ambipolar ReSe2 Field-Effect Transistors,
    Scientific Reports 8 (2018) 12745 ( abstract )
  75. N. Kelaidis, A. Kordatos, S.-R. G. Christopoulos & A. Chroneos,
    A roadmap of strain in doped anatase TiO2,
    Scientific Reports 8 (2018) 12790 ( abstract )
  76. Shin Kiyohara, Tomohiro Miyata, Koji Tsuda & Teruyasu Mizoguchi,
    Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy,
    Scientific Reports 8 (2018) 13548 ( abstract )
  77. Xuhan Shi et al.,
    Polymeric Nitrogen A7 Layers Stabilized in the Confinement of a Multilayer BN Matrix at Ambient Conditions,
    Scientific Reports 8 (2018) 13758 ( abstract )
  78. Letif Mones, Christoph Ortner & Gabor Csanyi,
    Preconditioners for the geometry optimisation and saddle point search of molecular systems,
    Scientific Reports 8 (2018) 13991 ( abstract )
  79. Huimin Xiang, Zhihai Feng, Zhongping Li & Yanchun Zhou,
    Theoretical predicted high-thermal-conductivity cubic Si3N4 and Ge3N4: promising substrate materials for high-power electronic devices,
    Scientific Reports 8 (2018) 14374 ( abstract )
  80. M. R. Calvo et al.,
    Influence of Relativistic Effects on the Contact Formation of Transition Metals,
    Physical Review Letters 120 (2018) 076802 ( abstract )
  81. Volker L. Deringer, Chris J. Pickard, and Gabor Csanyi,
    Data-Driven Learning of Total and Local Energies in Elemental Boron,
    Physical Review Letters 120 (2018) 156001 ( abstract )
  82. Bartomeu Monserrat et al.,
    Structure and Metallicity of Phase V of Hydrogen,
    Physical Review Letters 120 (2018) 255701 ( abstract )
  83. Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs, and Chris J. Pickard,
    Helium-Iron Compounds at Terapascal Pressures,
    Physical Review Letters 121 (2018) 015301 ( abstract )
  84. Chaoyu He et al.,
    Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles,
    Physical Review Letters 121 (2018) 175701 ( abstract )
  85. Christian Gosweiner et al.,
    Tuning Nuclear Quadrupole Resonance: A Novel Approach for the Design of Frequency-Selective MRI Contrast Agents,
    Physical Review X 8 (2018) 021076 ( abstract )
  86. Albert P. Bartok, James Kermode, Noam Bernstein, and Gabor Csanyi,
    Machine Learning a General-Purpose Interatomic Potential for Silicon,
    Physical Review X 8 (2018) 041048 ( abstract )
  87. Dean Smith et al.,
    Postaragonite phases of CaCO3 at lower mantle pressures,
    Physical Review Materials 2 (2018) 013605 ( abstract )
  88. Chris J. Pickard,
    Real-space pairwise electrostatic summation in a uniform neutralizing background,
    Physical Review Materials 2 (2018) 013806 ( abstract )
  89. Thomas Malcherek and Michael Fischer,
    Phase transitions of titanite CaTiSiO5 from density functional perturbation theory,
    Physical Review Materials 2 (2018) 023602 ( abstract )
  90. Gavin Woolman et al.,
    Structural and electronic properties of the alkali metal incommensurate phases,
    Physical Review Materials 2 (2018) 053604 ( abstract )
  91. Hongfei Li, Yuzheng Guo, and John Robertson,
    Oxygen vacancies and hydrogen in amorphous In-Ga-Zn-O and ZnO,
    Physical Review Materials 2 (2018) 074601 ( abstract )
  92. Graeme J. Ackland, Jack Binns, Ross Howie, and Miguel Martinez-Canales,
    Icosahedral (H2)13 supermolecule,
    Physical Review Materials 2 (2018) 093601 ( abstract )
  93. Jack Binns et al.,
    Formation of H2-rich iodine-hydrogen compounds at high pressure,
    Physical Review B 97 (2018) 024111 ( abstract )
  94. Pablo Lopez Rios, Bartomeu Monserrat, and Richard J. Needs,
    Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values,
    Physical Review B 97 (2018) 054104 ( abstract )
  95. Edgar A. Engel, Yuting Li, and Richard J. Needs,
    First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice,
    Physical Review B 97 (2018) 054312 ( abstract )
  96. V. Rajaji et al.,
    Structural, vibrational, and electrical properties of 1T−TiTe2 under hydrostatic pressure: Experiments and theory,
    Physical Review B 97 (2018) 085107 ( abstract )
  97. Yuanyuan He et al.,
    Tuning the electronic transport anisotropy in α-phase phosphorene through superlattice design,
    Physical Review B 97 (2018) 085119 ( abstract )
  98. Alexander P. Litvinchuk et al.,
    Lattice dynamical probe of phase transformations in niobium oxyfluoride Nb2O2F3,
    Physical Review B 97 (2018) 094306 ( abstract )
  99. Xin-Ling He et al.,
    Predicting the ground-state structure of sodium boride,
    Physical Review B 97 (2018) 100102 ( abstract )
  100. D. Zimmer et al.,
    Pressure-induced changes of the structure and properties of monoclinic α-chalcocite Cu2S,
    Physical Review B 97 (2018) 134111 ( abstract )
  101. Kunkun Li, Duanduan Yuan, Jiangang Guo, and Xiaolong Chen,
    Observation of direct evolution from antiferromagnetism to superconductivity in Cu1−xLixFeAs (0≤x≤1.0),
    Physical Review B 97 (2018) 134503 ( abstract )
  102. V. Chang, T. C. Q. Noakes, and N. M. Harrison,
    Work function and quantum efficiency study of metal oxide thin films on Ag(100),
    Physical Review B 97 (2018) 155436 ( abstract )
  103. Yi Lin et al.,
    Excitation and characterization of image potential state electrons on quasi-free-standing graphene,
    Physical Review B 97 (2018) 165413 ( abstract )
  104. Renato Cunha et al.,
    Probing the interaction of noble gases with pristine and nitrogen-doped graphene through Raman spectroscopy,
    Physical Review B 97 (2018) 195419 ( abstract )
  105. Mahdieh Yousefi, Monireh Faraji, Reza Asgari, and Alireza Z. Moshfegh,
    Effect of boron and phosphorus codoping on the electronic and optical properties of graphitic carbon nitride monolayers: First-principle simulations,
    Physical Review B 97 (2018) 195428 ( abstract )
  106. Sam Azadi and T. D. Kuhne,
    Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings,
    Physical Review B 97 (2018) 205428 ( abstract )
  107. Kevin J. A. Franke et al.,
    Magnetic phases of skyrmion-hosting GaV4S8−ySey (y=0,2,4,8) probed with muon spectroscopy,
    Physical Review B 98 (2018) 054428 ( abstract )
  108. Y. J. Fan et al.,
    Quantum superconductor-insulator transition in titanium monoxide thin films with a wide range of oxygen contents,
    Physical Review B 98 (2018) 064501 ( abstract )
  109. R. J. Hunt, M. Szyniszewski, G. I. Prayogo, R. Maezono, and N. D. Drummond,
    Quantum Monte Carlo calculations of energy gaps from first principles,
    Physical Review B 98 (2018) 075122 ( abstract )
  110. Evgeny Plekhanov et al.,
    Many-body renormalization of forces in f-electron materials,
    Physical Review B 98 (2018) 075129 ( abstract )
  111. Mario Santoro et al.,
    High-pressure vibrational properties of dense rubidium,
    Physical Review B 98 (2018) 104107 ( abstract )
  112. B. Kuerbanjiang et al.,
    Correlation between spin transport signal and Heusler/semiconductor interface quality in lateral spin-valve devices,
    Physical Review B 98 (2018) 115304 ( abstract )
  113. L. E. Ratcliff, G. J. Conduit, N. D. M. Hine, and P. D. Haynes,
    Band structure interpolation using optimized local orbitals from linear-scaling density functional theory,
    Physical Review B 98 (2018) 125123 ( abstract )
  114. A. Girard et al.,
    Competing structural instabilities in Bi2SiO5,
    Physical Review B 98 (2018) 134102 ( abstract )
  115. R. Dutta, C. E. White, E. Greenberg, V. B. Prakapenka, and T. S. Duffy,
    Equation of state of the α−PbO2 and Pa-3 -type phases of GeO2 to 120 GPa,
    Physical Review B 98 (2018) 144106 ( abstract )
  116. Andrew J. Morris and Bartomeu Monserrat,
    Optical absorption driven by dynamical symmetry breaking in indium oxide,
    Physical Review B 98 (2018) 161203 ( abstract )
  117. A. Gerbi et al.,
    Accurate ab initio determination of ballistic electron emission spectroscopy: Application to Au/Ge,
    Physical Review B 98 (2018) 205416 ( abstract )
  118. Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard,
    High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity,
    Physical Review B 98 (2018) 224105 ( abstract )
  119. Stewart F. Parker, Lisha Zhong,
    Vibrational spectroscopy of metal methanesulfonates: M = Na, Cs, Cu, Ag, Cd,
    Royal Society Open Science 5 (2018) 171574 ( abstract )
  120. Xing Liu, Hui-Qing Fan,
    Electronic structure, elasticity, Debye temperature and anisotropy of cubic WO3 from first-principles calculation,
    Royal Society Open Science 5 (2018) 171921 ( abstract )
  121. Bin Wang, Benyuan Ma, Wei Song, Zhe Fu, Zhansheng Lu,
    First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure,
    Royal Society Open Science 5 (2018) 172247 ( abstract )
  122. Tao Yu et al.,
    Roads to pentazolate anion: a theoretical insight,
    Royal Society Open Science 5 (2018) 172269 ( abstract )
  123. Jing Chang, Xiaolin Zhou, Ke Liu, Nina Ge,
    Structural, elastic, mechanical and thermodynamic properties of HfB4 under high pressure,
    Royal Society Open Science 5 (2018) 180701 ( abstract )
  124. Lisha Zhong and Stewart F. Parker,
    Structure and vibrational spectroscopy of methanesulfonic acid,
    Royal Society Open Science 5 (2018) 181363 ( abstract )
  125. Devendra Tiwari et al.,
    Mapping Shunting Paths at the Surface of Cu2ZnSn(S,Se)4 Films via Energy-Filtered Photoemission Microscopy,
    iScience 9 (2018) 36-46 ( abstract )
  126. Fengjiao Guo et al.,
    Insights of BO3-PO4 replacement for the design and synthesis of a new borate-phosphate with unique 1[Zn4BO11] chains and two new phosphates,
    Inorganic Chemistry Frontiers 5 (2018) 327-334 ( abstract )
  127. Min Luo, Yunxia Song, Fei Liang, Ning Ye and Zheshuai Lin,
    Pb2BO3Br: a novel nonlinear optical lead borate bromine with a KBBF-type structure exhibiting strong nonlinear optical response,
    Inorganic Chemistry Frontiers 5 (2018) 916-921 ( abstract )
  128. Zong-You Jiang and Zong-Yan Zhao,
    Comparison studies of interfacial energetic and electronic properties of bimetallic AuCu/TiO2 hetero-structures from DFT calculations,
    Inorganic Chemistry Frontiers 5 (2018) 1062-1075 ( abstract )
  129. Zhao Pan et al.,
    Large spontaneous polarization in polar perovskites of PbTiO3-Bi(Zn1/2Ti1/2)O3,
    Inorganic Chemistry Frontiers 5 (2018) 1277-1281 ( abstract )
  130. Ailijiang Abudurusuli, Kui Wu, Yilimiranmu Rouzhahong, Zhihua Yang and Shilie Pan,
    Na6Zn3MIII2Q9 (MIII = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T3-clusters and desirable photoluminescence performances,
    Inorganic Chemistry Frontiers 5 (2018) 1415-1422 ( abstract )
  131. Yanna Chen, Min Zhang, Cong Hu, Zhihua Yang and Shilie Pan,
    Ba2ZnSc(BO3)3 and Ba4Zn5Sc2(BO3)8: first examples of borates in the Zn-Sc-B-O system featuring special structure configurations,
    Inorganic Chemistry Frontiers 5 (2018) 1787-1794 ( abstract )
  132. Nan Ma et al.,
    Micro-structure studies of the molten binary K3AlF6-Al2O3 system by in situ high temperature Raman spectroscopy and theoretical simulation,
    Inorganic Chemistry Frontiers 5 (2018) 1861-1868 ( abstract )
  133. Qiaoling Li et al.,
    Removal of Cr(III)/Cr(VI) from wastewater using defective porous boron nitride: a DFT study,
    Inorganic Chemistry Frontiers 5 (2018) 1933-1940 ( abstract )
  134. Liming Sun et al.,
    Understanding the facet-dependent catalytic performance of hematite microcrystals in a CO oxidation reaction,
    Inorganic Chemistry Frontiers 5 (2018) 2332-2339 ( abstract )
  135. Yuyin Wang et al.,
    (1,4-Butyldiammonium)CdBr4: a layered organic-inorganic hybrid perovskite with a visible-blind ultraviolet photoelectric response,
    Inorganic Chemistry Frontiers 5 (2018) 2450-2455 ( abstract )
  136. Yun Yang and Shilie Pan,
    Ion-induced structural and optical performance evolution in LBO-like crystals: experimental and theoretical investigation,
    Inorganic Chemistry Frontiers 5 (2018) 2955-2963 ( abstract )
  137. Hong-Jun Zhou, Li-Xian Chang, Yan-Hui Zhang, Li Wang, Mohamedally Kurmoo,
    A new alkaline-earth metal borate SrB3O4(OH)3.H2O with UV cutoff edge below 190 nm,
    Inorganic Chemistry Communications 92 (2018) 35-39 ( abstract )
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  150. Francisco Colmenero, Ana Maria Fernandez, Vicente Timon and Joaquin Cobos,
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  151. Shuanglun Wang, Yong Pan, Yuanpeng Wu and Yuanhua Lin,
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  152. M. A. Basith, Nilufar Yesmin and Rana Hossain,
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    Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure,
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    Transition metal attenuated mechanism for protective alumina formation from first principles,
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    Data-driven learning and prediction of inorganic crystal structures,
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    Adventures in boron chemistry - the prediction of novel ultra-flexible boron oxide frameworks,
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    New Journal of Chemistry 42 (2018) 10791-10797 ( abstract )
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    Four alkali metal molybdates with two types of Mo-O chains, ABMo3O10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties,
    New Journal of Chemistry 42 (2018) 10879-10884 ( abstract )
  169. Chunmei Huang, Fangfang Zhang, Bingbing Zhang, Zhihua Yang and Shilie Pan,
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    New Journal of Chemistry 42 (2018) 12091-12097 ( abstract )
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    A(VO2F)(SeO3) (A = Sr, Ba) and Ba(MOF2)(TeO4) (M = Mo, W): first examples of alkali-earth selenites/tellurites with a fluorinated d0-TM octahedron,
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  182. Hong Xiao, Jian Zhou and Xing Liu,
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  193. Yang Chi, Huai-Guo Xue and Sheng-Ping Guo,
    The first investigation of europium silicate melilite for second-order nonlinear optical application: experimental and theoretical studies,
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    A series of new hybrid selenidostannates with metal complexes prepared in alkylol amines,
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  196. Ruijiao Chen, Xiaowen Wu and Zhi Su,
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    Na3Ca4(TeO3)(PO4)3: a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance,
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  199. Jun Hu, Jian Zhou and Shumei Cao,
    An unusual cuprous iodide polymer incorporating I, I2 and I3 structural units,
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    Journal of the American Chemical Society 140 (2018) 636-641 ( abstract )
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    Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14,
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    Narrow Gap Semiconducting Germanium Allotrope from the Oxidation of a Layered Zintl Phase in Ionic Liquids,
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    Sodiation and Desodiation via Helical Phosphorus Intermediates in High-Capacity Anodes for Sodium-Ion Batteries,
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    Achieving Large Volumetric Gas Storage Capacity in Metal-Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4,
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    Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials,
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    Designing an Excellent Deep-Ultraviolet Birefringent Material for Light Polarization,
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  212. Guopeng Han, Bing‐Hua Lei, Zhihua Yang, Ying Wang, Shilie Pan,
    A Fluorooxosilicophosphate with an Unprecedented SiO2F4 Species,
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    Angewandte Chemie-International Edition 57 (2018) 12950-12955 ( abstract )
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    Quantum mechanical tunneling in the automerization of cyclobutadiene,
    The Journal of Chemical Physics 148 (2018) 104109 ( abstract )
  216. Leandro Liborio, Simone Sturniolo, and Dominik Jochym,
    Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS),
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  217. Edgar A. Engel,
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    The Journal of Chemical Physics 148 (2018) 144708 ( abstract )
  218. Xiaopeng Wang, Xingyu Liu, Cameron Cook, Bohdan Schatschneider, and Noa Marom,
    On the possibility of singlet fission in crystalline quaterrylene,
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    Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditionss,
    The Journal of Chemical Physics 149 (2018) 024103 ( abstract )
  221. Filip Formalik, Michael Fischer, Justyna Rogacka, Lucyna Firlej, and Bogdan Kuchta,
    Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs,
    The Journal of Chemical Physics 149 (2018) 064110 ( abstract )
  222. Ehsan Hosseini, Mohammad Zakertabrizi, Asghar Habibnejad Korayem, and Zhenyue Chang,
    Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study,
    The Journal of Chemical Physics 149 (2018) 114701 ( abstract )
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    The stability of Cu clusters and their adsorption for CH4 and CH3 by first principle calculations,
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    Novel phases in ammonia-water mixtures under pressure,
    The Journal of Chemical Physics 149 (2018) 234501 ( abstract )
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    CaP3: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility,
    Journal of Physical Chemistry Letters 9 (2018) 1728-1733 ( abstract )
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    Surface Instability of Sn-Based Hybrid Perovskite Thin Film, CH3NH3SnI3: The Origin of Its Material Instability,
    Journal of Physical Chemistry Letters 9 (2018) 2293-2297 ( abstract )
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    Local Environment Sensitivity of the Cu K-Edge XANES Features in Cu-SSZ-13: Analysis from First-Principles,
    Journal of Physical Chemistry Letters 9 (2018) 3035-3042 ( abstract )
  228. Cang-Lang Yao, Jian-Chen Li, Wang Gao, and Qing Jiang,
    Long-Term Stability of Perovskite Solar Cells under Different Growth Conditions: A Defect-Controlled Water Diffusion Mechanism,
    Journal of Physical Chemistry Letters 9 (2018) 5386-5391 ( abstract )
  229. M. Bezerra da Silva, R. C. R. Santos, P. T. C. Freire, E. W. S. Caetano, and V. N. Freire,
    Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations,
    Journal of Physical Chemistry A 122 (2018) 1312-1325 ( abstract )
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    Quantification of Impact Sensitivity Based on Solid-State Derived Criteria,
    Journal of Physical Chemistry A 122 (2018) 5455-5463 ( abstract )
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    Enhancing the Sensitivity of Solid-State NMR Experiments with Very Low Gyromagnetic Ratio Nuclei with Fast Magic Angle Spinning and Proton Detection,
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    Phase Diagram of Methane Hydrates and Discovery of MH-VI Hydrate,
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    New High Pressure Phases of Energetic Material TEX: Evidence from Raman Spectroscopy, X-ray Diffraction, and First-Principles Calculations,
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    Investigations of Uranyl Fluoride Sesquihydrate (UO2F2·1.57H2O): Combining 19F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations,
    Journal of Physical Chemistry A 122 (2018) 6873-6878 ( abstract )
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    Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals,
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    Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework,
    Journal of Physical Chemistry A 122 (2018) 7628-7645 ( abstract )
  237. Rosario C. Sausa, Iskander G. Batyrev, Rose A. Pesce-Rodriguez, and Edward F. C. Byrd,
    Density Functional Theory and Experimental Studies of the Molecular, Vibrational, and Crystal Structure of Bis-Oxadiazole-Bis-Methylene Dinitrate (BODN),
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    Structure and Chemical Order in S-Se Binary Glasses,
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    Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110},
    Journal of Physical Chemistry C 122 (2018) 782-797 ( abstract )
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    Journal of Physical Chemistry C 122 (2018) 1513-1521 ( abstract )
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    Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory,
    Journal of Physical Chemistry C 122 (2018) 1809-1820 ( abstract )
  244. Yongfeng Tong et al.,
    ZnO Functionalization: Metal-Dithiol Superstructures on ZnO(0001) by Self-Assembly,
    Journal of Physical Chemistry C 122 (2018) 2880-2889 ( abstract )
  245. Wen-Dan Cheng, Chen-Sheng Lin, Hao Zhang, and Guo-Liang Chai,
    Theoretical Evaluation on Terahertz Source Generators from Ternary Metal Chalcogenides of PbM6Te10 (M = Ga, In),
    Journal of Physical Chemistry C 122 (2018) 4557-4564 ( abstract )
  246. Francisco Colmenero, Ana Maria Fernandez, Joaquin Cobos, and Vicente Timon,
    Thermodynamic Properties of Uranyl-Containing Materials Based on Density Functional Theory,
    Journal of Physical Chemistry C 122 (2018) 5254-5267 ( abstract )
  247. Liujian Qi, Shanping Liu, Wang Gao, and Qing Jiang,
    Mechanistic Understanding of CO2 Electroreduction on Cu2O,
    Journal of Physical Chemistry C 122 (2018) 5472-5480 ( abstract )
  248. Hiroki Takahashi, Itaru Oikawa, and Hitoshi Takamura,
    Atomistic Insight into the Correlation among Oxygen Vacancies, Protonic Defects, and the Acceptor Dopants in Sc-Doped BaZrO3 Using First-Principles Calculations,
    Journal of Physical Chemistry C 122 (2018) 6501-6507 ( abstract )
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    Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition,
    Journal of Physical Chemistry C 122 (2018) 6704-6712 ( abstract )
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    Single-Crystal Electrospun Plasmonic Perovskite Nanofibers,
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    Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90,
    Journal of Physical Chemistry C 122 (2018) 7203-7209 ( abstract )
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    Inspecting the Structure and Formation of Molecular Sieve SAPO-34 via 17O Solid-State NMR Spectroscopy,
    Journal of Physical Chemistry C 122 (2018) 7260-7277 ( abstract )
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    Exploring Optical and Vibrational Properties of the Uranium Carbonate Andersonite with Spectroscopy and First-Principles Calculations,
    Journal of Physical Chemistry C 122 (2018) 7410-7420 ( abstract )
  254. Yuelin Wang, Yu Tian, Likai Yan, and Zhongmin Su,
    DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction,
    Journal of Physical Chemistry C 122 (2018) 7712-7719 ( abstract )
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    Journal of Physical Chemistry C 122 (2018) 7720-7730 ( abstract )
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    Hydrogen bond induced high performance ternary fullerene-free organic solar cells with increased current density and enhanced stability,
    Journal of Materials Chemistry C 6 (2018) 9691-9702 ( abstract )
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    K2MnGe3S8: a new multifunctional semiconductor featuring [MnGe3S8]2− layers and demonstrating interesting nonlinear optical response and antiferromagnetic properties,
    Journal of Materials Chemistry C 6 (2018) 10042-10049 ( abstract )
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    Narrow-band red-emitting KZnF3:Mn4+ fluoroperovskites: insights into electronic/vibronic transition and thermal quenching behavior,
    Journal of Materials Chemistry C 6 (2018) 10845-10854 ( abstract )
  381. Yanqiang Li et al.,
    Li8NaRb3(SO4)6·2H2O as a new sulfate deep-ultraviolet nonlinear optical material,
    Journal of Materials Chemistry C 6 (2018) 12240-12244 ( abstract )
  382. Xiaohui Li et al.,
    Broad-band emission of A3B'B''2O9 complex perovskites (A = Ba, Sr; B' = Zn; B'' = Ta, Nb) realized by structural variations of the B site order-disorder,
    Journal of Materials Chemistry C 6 (2018) 12566-12574 ( abstract )
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    Ba2M(C3N3O3)2 (M = Mg, Ca): potential UV birefringent materials with strengthened optical anisotropy originating from the (C3N3O3)3− group,
    Journal of Materials Chemistry C 6 (2018) 12879-12887 ( abstract )
  384. Xinghong Zhang et al.,
    Transition from antiferromagnetic ground state to robust ferrimagnetic order with Curie temperatures above 420 K in manganese-based antiperovskite-type structures,
    Journal of Materials Chemistry C 6 (2018) 13336-13344 ( abstract )
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    Large-scale controlled synthesis of porous two-dimensional nanosheets for the hydrogen evolution reaction through a chemical pathway,
    Nanoscale 10 (2018) 6168-6176 ( abstract )
  386. Ye Tao et al.,
    Bright monolayer tungsten disulfide via exciton and trion chemical modulations,
    Nanoscale 10 (2018) 6294-6299 ( abstract )
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    Sonication-assisted liquid-phase exfoliated α-GeTe: a two-dimensional material with high Fe3+ sensitivity,
    Nanoscale 10 (2018) 15989-15997 ( abstract )
  388. Simone Dell'Elce et al.,
    3D to 2D reorganization of silver-thiol nanostructures, triggered by solvent vapor annealing,
    Nanoscale 10 (2018) 23018-23026 ( abstract )
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    High-Performance Silicon-Compatible Large-Area UV-to-Visible Broadband Photodetector Based on Integrated Lattice-Matched Type II Se/n-Si Heterojunctions,
    Nano Letters 18 (2018) 4697-4703 ( abstract )
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    Comparison of experimental and first-principle results of band-gap narrowing of MgO nanostructures and their dependence on crystal structural parameters,
    Applied Nanoscience 8 (2018) 1621-1628 ( abstract )
  391. Lixin Wang et al.,
    Study of Electronic Band Structure and Optical Properties Al-F co-doped ZnO,
    Current Nanoscience 14 (2018) 520-527 ( abstract )
  392. Ning Ma et al.,
    Novel 2D Layered Molybdenum Ditelluride Encapsulated in Few‐Layer Graphene as High‐Performance Anode for Lithium‐Ion Batteries,
    Small 14 (2018) 1703680 ( abstract )
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    Highly Active, Durable Ultrathin MoTe2 Layers for the Electroreduction of CO2 to CH4,
    Small 14 (2018) 1704049 ( abstract )
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    Strain Tunable Bandgap and High Carrier Mobility in SiAs and SiAs2 Monolayers from First-Principles Studies,
    Nanoscale Research Letters 13 (2018) 404 ( abstract )
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    Investigation of the Energy Band at the Molybdenum Disulfide and ZrO2 Heterojunctions,
    Nanoscale Research Letters 13 (2018) 405 ( abstract )
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    Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)4 Containing Isolated Planar π-Conjugated (C3N3O3)3- Groups,
    Inorganic Chemistry 57 (2018) 32-36 ( abstract )
  397. Rory Campbell, Sumit Konar, Steven Hunter, Colin Pulham, and Peter Portius,
    Labile Low-Valent Tin Azides: Syntheses, Structural Characterization, and Thermal Properties,
    Inorganic Chemistry 57 (2018) 400-411 ( abstract )
  398. Toyoto Sato, Anibal J. Ramirez-Cuesta, Luke L. Daemen, Yongqiang Cheng, and Shin-ichi Orimo,
    Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride,
    Inorganic Chemistry 57 (2018) 867-872 ( abstract )
  399. Shujuan Han, Ying Wang, Bingbing Zhang, Zhihua Yang, and Shilie Pan,
    A Member of Fluorooxoborates: Li2Na0.9K0.1B5O8F2 with the Fundamental Building Block B5O10F2 and a Short Cutoff Edge,
    Inorganic Chemistry 57 (2018) 873-878 ( abstract )
  400. Pei Wang et al.,
    Vanadium Diboride (VB2) Synthesized at High Pressure: Elastic, Mechanical, Electronic, and Magnetic Properties and Thermal Stability,
    Inorganic Chemistry 57 (2018) 1096-1105 ( abstract )
  401. Aydar Rakhmatullin et al.,
    Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations,
    Inorganic Chemistry 57 (2018) 1184-1195 ( abstract )
  402. Qun Jing, Guang Yang, Zhaohui Chen, Xiaoyu Dong, and Yunjing Shi,
    A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds,
    Inorganic Chemistry 57 (2018) 1251-1258 ( abstract )
  403. Yaxing Wang et al.,
    Facile and Efficient Decontamination of Thorium from Rare Earths Based on Selective Selenite Crystallization,
    Inorganic Chemistry 57 (2018) 1880-1887 ( abstract )
  404. Lingbiao Meng et al.,
    Unique Zigzag-Shaped Buckling Zn2C Monolayer with Strain-Tunable Band Gap and Negative Poisson Ratio,
    Inorganic Chemistry 57 (2018) 1958-1963 ( abstract )
  405. Lila Bouessel Du Bourg et al.,
    Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses,
    Inorganic Chemistry 57 (2018) 2517-2528 ( abstract )
  406. Yun Yang, Qingrong Kong, Zhihua Yang, and Shilie Pan,
    LiNa4B15O25: Featuring Unprecedented B15O30 Fundamental Building Block and Deep-UV Cutoff Edge,
    Inorganic Chemistry 57 (2018) 2876-2882 ( abstract )
  407. Leyan Nian, Kui Wu, Guijie He, Zhihua Yang, and Shilie Pan,
    Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se),
    Inorganic Chemistry 57 (2018) 3434-3442 ( abstract )
  408. Fei Yu, Jing Li, Zi-Heng Cao, Mohamedally Kurmoo, and Jing-Lin Zuo,
    Electrical Conductivity of Copper Hexamers Tuned by their Ground-State Valences,
    Inorganic Chemistry 57 (2018) 3443-3450 ( abstract )
  409. Francisco Colmenero, Joaquin Cobos, and Vicente Timon,
    Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral,
    Inorganic Chemistry 57 (2018) 4470-4481 ( abstract )
  410. Zhizhong Zhang, Ying Wang, Bingbing Zhang, Zhihua Yang, and Shilie Pan,
    CaB5O7F3: A Beryllium-Free Alkaline-Earth Fluorooxoborate Exhibiting Excellent Nonlinear Optical Performances,
    Inorganic Chemistry 57 (2018) 4820-4823 ( abstract )
  411. Kenta Hongo et al.,
    Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal,
    Inorganic Chemistry 57 (2018) 5413-5419 ( abstract )
  412. Xianghe Meng, Fei Liang, Mingjun Xia, and Zheshuai Lin,
    Beryllium-Free Nonlinear-Optical Crystals A3Ba3Li2Ga4B6O20F (A = K and Rb): Members of the Sr2Be2(BO3)2O Family with a Strong Covalent Connection between the ∞2[Li2Ga4B6O20F]9- Double Layers,
    Inorganic Chemistry 57 (2018) 5669-5676 ( abstract )
  413. Y. Pan and W. M. Guan,
    Prediction of New Phase and Electrochemical Properties of Li2S2 for the Application of Li-S Batteries,
    Inorganic Chemistry 57 (2018) 6617-6623 ( abstract )
  414. Shu-Fang Li et al.,
    Strong Infrared Nonlinear Optical Efficiency and High Laser Damage Threshold Realized in Quaternary Alkali Metal Sulfides Na2Ga2MS6 (M = Ge, Sn) Containing Mixed Nonlinear Optically Active Motifs,
    Inorganic Chemistry 57 (2018) 6783-6786 ( abstract )
  415. Maierhaba Abudoureheman et al.,
    MIMIIP3O9 (MI = Rb, MII = Cd, Mg, Ca; MI = Cs, MIIxI = Pb, Sr; MI = K, MII = Mg): Cation Substitution Application in Cyclophosphate Family and Nonlinear Optical Properties,
    Inorganic Chemistry 57 (2018) 7372-7379 ( abstract )
  416. Yanyong Song, Zhebin Sun, Yuhang Wu, Zhanli Chai, and Xiaojing Wang,
    Investigation of the Preferential Doping Site and Regulating on the Visible Light Response and Redox Performance for Fe- and/or La-Doped InNbO4,
    Inorganic Chemistry 57 (2018) 8558-8567 ( abstract )
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    Mo6+ Cation Enrichment of the Structure Chemistry of Iodates: Syntheses, Structures, and Calculations of Ba(MoO2)2(IO3)4O, Ba3[(MoO2)2(IO3)4O(OH)4]·2H2O, and Sr[(MoO2)6(IO4)2O4]·H2O,
    Inorganic Chemistry 57 (2018) 9376-9384 ( abstract )
  418. Ning Gong et al.,
    Structural Diversity and Electronic Properties of 3d Transition Metal Tetraphosphides, TMP4 (TM = V, Cr, Mn, and Fe),
    Inorganic Chemistry 57 (2018) 9385-9392 ( abstract )
  419. Xiaoyu Luo et al.,
    K2ZnGe3S8: A Congruent-Melting Infrared Nonlinear-Optical Material with a Large Band Gap,
    Inorganic Chemistry 57 (2018) 9446-9452 ( abstract )
  420. Benedikt Petermuller et al.,
    High-Pressure Synthesis of β-Ir4B5 and Determination of the Compressibility of Various Iridium Borides,
    Inorganic Chemistry 57 (2018) 10341-10351 ( abstract )
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    ALiZnP2O7 (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20]14- Anionic Skeleton,
    Inorganic Chemistry 57 (2018) 10568-10575 ( abstract )
  422. Lei Kang, Zheshuai Lin, Feng Liu, and Bing Huang,
    Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability,
    Inorganic Chemistry 57 (2018) 11146-11156 ( abstract )
  423. Sheng-Ping Guo, Zong-Dong Sun, Yang Chi, and Huai-Guo Xue,
    Adduct-Type IR Nonlinear-Optical Crystal SbI3·(S8)3 with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold,
    Inorganic Chemistry 57 (2018) 11282-11288 ( abstract )
  424. Bhuvanesh Srinivasan et al.,
    Effect of the Processing Route on the Thermoelectric Performance of Nanostructured CuPb18SbTe20,
    Inorganic Chemistry 57 (2018) 12976-12986 ( abstract )
  425. Yaoguo Shen et al.,
    A Langbeinite-Type Yttrium Phosphate LiCs2Y2(PO4)3,
    Inorganic Chemistry 57 (2018) 13087-13091 ( abstract )
  426. Yun Yang, Xiaoyu Dong, Shilie Pan, and Hongping Wu,
    The Rubidium Barium Borate Resulting from B7O15 Fundamental Building Block Exhibits DUV Cutoff Edge,
    Inorganic Chemistry 57 (2018) 13380-13385 ( abstract )
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    Synthesis, Crystal Structure, and Liquid Exfoliation of Layered Lanthanide Sulfides KLn2CuS6 (Ln = La, Ce, Pr, Nd, Sm),
    Inorganic Chemistry 57 (2018) 13594-13605 ( abstract )
  428. Frantisek Simko et al.,
    Oxo- and Oxofluoroaluminates in the RbF-Al2O3 System: Synthesis and Structural Characterization,
    Inorganic Chemistry 57 (2018) 13702-13712 ( abstract )
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    Luminescence and Cationic-Size-Driven Site Selection of Eu3+ and Ce3+ Ions in Ca8Mg(SiO4)4Cl2,
    Inorganic Chemistry 57 (2018) 14872-14881 ( abstract )
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    Two Lanthanide Borate Chlorides LnB4O6(OH)2Cl (Ln = La, Ce) with Wide Ultraviolet Transmission Windows and Large Second-Harmonic Generation Responses,
    Inorganic Chemistry 57 (2018) 14953-14960 ( abstract )
  431. Lei Kang, Fei Liang, Zheshuai Lin, Feng Liu, and Bing Huang,
    Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect,
    Inorganic Chemistry 57 (2018) 15001-15008 ( abstract )
  432. Laura Martel et al.,
    Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations,
    Inorganic Chemistry 57 (2018) 15350-15360 ( abstract )
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    Covalency is Frustrating: La2Sn2O7 and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions,
    Inorganic Chemistry 57 (2018) 15051-15061 ( abstract )
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    An Iron Oxychloride/Reduced Graphene Oxide Heterojunction with Enhanced Catalytic Performance as a Photo‐Fenton Catalyst,
    European Journal of Inorganic Chemistry (2018) 3080-3087 ( abstract )
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    A structural investigation of the interaction of oxalic acid with Cu(110),
    Surface Science 668 (2018) 134-143 ( abstract )
  436. Na Jin, Yanqing Yang, Xian Luo, Shuai Liu, Pengtao Li,
    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
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    Stability enhancement and electronic tunability of two-dimensional SbIV compounds via surface functionalization,
    Applied Surface Science 427 (2018) 363-368 ( abstract )
  438. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender,
    Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study,
    Applied Surface Science 427 (2018) 487-498 ( abstract )
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    Novel GaN-based nanocomposites: Effective band structure and optical property tuning by tensile strain or external field,
    Applied Surface Science 427 (2018) 554-562 ( abstract )
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    The defects regulating for the electronic structure and optical properties of 4H-SiC with (0001) surface,
    Applied Surface Science 427 (2018) 851-856 ( abstract )
  441. Ming-Chung Wu, Po-Yeh Wu, Ting-Han Lin, Tz-Feng Lin,
    Photocatalytic performance of Cu-doped TiO2 nanofibers treated by the hydrothermal synthesis and air-thermal treatment,
    Applied Surface Science 430 (2018) 390-398 ( abstract )
  442. Pei Liu, Xiuli Han, Dongli Sun, Qing Wang,
    First-principles investigation on the structures, energies, electronic and defective properties of Ti2AlN surfaces,
    Applied Surface Science 433 (2018) 1056-1066 ( abstract )
  443. Tong Tong, Bicheng Zhu, Chuanjia Jiang, Bei Cheng, Jiaguo Yu,
    Mechanistic insight into the enhanced photocatalytic activity of single-atom Pt, Pd or Au-embedded g-C3N4,
    Applied Surface Science 433 (2018) 1175-1183 ( abstract )
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    Atomic structure and potential energy of β-Si3N4/diamond interface in the process of detachment: A first-principles study,
    Applied Surface Science 434 (2018) 211-214 ( abstract )
  445. Pan Zhang, Yanqing Shen, Wenjing Wu, Jun Li, Zhongxiang Zhou,
    Enhanced photocatalytic performance of KNbO3(100)/reduced graphene oxide nanocomposites investigated using first-principles calculations: RGO reductivity effect,
    Applied Surface Science 434 (2018) 932-939 ( abstract )
  446. Yanan Zhou et al.,
    Adsorption of acetylene on ordered NixAg1-x/Ni (111) and effect of Ag-dopant: A DFT study,
    Applied Surface Science 435 (2018) 521-528 ( abstract )
  447. Zongyi Yang, Wenli Liu, He Zhang, Xinli Jiang, Fanfei Min,
    DFT study of the adsorption of 3-chloro-2-hydroxypropyl trimethylammonium chloride on montmorillonite surfaces in solution,
    Applied Surface Science 436 (2018) 58-65 ( abstract )
  448. Lei Huo et al.,
    Exploring the low friction of diamond-like carbon films in carbon dioxide atmosphere by experiments and first-principles calculations,
    Applied Surface Science 436 (2018) 893-899 ( abstract )
  449. Fengzhou Jiang et al.,
    First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling,
    Applied Surface Science 436 (2018) 989-994 ( abstract )
  450. Xin-Yu Xu et al.,
    Effects of Ti, Si, Mg and Cu additions on interfacial properties and electronic structure of Al(111)/4H-SiC(0001) interface: A first-principles study,
    Applied Surface Science 437 (2018) 103-109 ( abstract )
  451. Yuanli Suo, Hongxian Liu, Shuping Huang, Yongfan Zhang, Kaining Ding,
    The functionalization effect of benzoic acid and anisole on the photocatalytic activity of monolayer MoS2,
    Applied Surface Science 437 (2018) 314-320 ( abstract )
  452. T.T. Li, C.He, W.X. Zhang,
    Structural complexity and wide application of two-dimensional S/O type antimonene,
    Applied Surface Science 441 (2018) 77-84 ( abstract )
  453. Ilmira Rozahun et al.,
    GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect,
    Applied Surface Science 441 (2018) 401-407 ( abstract )
  454. Lei Zhang, Fengxi Yu, Lihong Chen, Jingfa Li,
    Adsorption of molecular additive onto lead halide perovskite surfaces: A computational study on Lewis base thiophene additive passivation,
    Applied Surface Science 443 (2018) 176-183 ( abstract )
  455. Jun Xie et al.,
    Effects of structure of fatty acid collectors on the adsorption of fluorapatite (001) surface: A first-principles calculations,
    Applied Surface Science 444 (2018) 699-709 ( abstract )
  456. Fang Wang et al.,
    The role of electric field in enhancing separation of gas molecules (H2S, CO2, H2O) on VIB modified g-C3N4 (001),
    Applied Surface Science 445 (2018) 568-574 ( abstract )
  457. Yong-dong Zhou, Qing-Lu Liu, Chen Yang, Zong-Yan Zhao,
    Interfacial micro-structure and properties of TiO2/SnO2 heterostructures with rutile phase: A DFT calculation investigation,
    Applied Surface Science 451 (2018) 258-271 ( abstract )
  458. Yuelin Wang et al.,
    The electronic and optical properties of carbon nitride derivatives: A first principles study,
    Applied Surface Science 453 (2018) 442-448 ( abstract )
  459. Ziming Zhuo, Hongkui Mao, Hong Xu, Yizheng Fu,
    Density functional theory study of Al/NbB2 heterogeneous nucleation interface,
    Applied Surface Science 456 (2018) 37-42 ( abstract )
  460. Bao Li, Shengyu Liu, Jianying Guo, Lei Zhang,
    Interaction between low rank coal and kaolinite particles: A DFT simulation,
    Applied Surface Science 456 (2018) 215-220 ( abstract )
  461. Qingbo Li et al.,
    Facile fabrication of a BiOI/TiO2 p-n junction via a surface charge-induced electrostatic self-assembly method,
    Applied Surface Science 457 (2018) 59-68 ( abstract )
  462. Huanhuan Li et al.,
    Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single-metal atom: Density functional theory,
    Applied Surface Science 457 (2018) 735-744 ( abstract )
  463. Ruiqin Hu, Jianqiu Zhou,
    A DFT study of Li adsorption on surface of Si clusters anchored N-doped defective graphene composite,
    Applied Surface Science 457 (2018) 789-796 ( abstract )
  464. Yu Chen, Xin Guo, Fan Wu, Yu Huang, Zhanchi Yin,
    Experimental and theoretical studies for the mechanism of mercury oxidation over chlorine and cupric impregnated activated carbon,
    Applied Surface Science 458 (2018) 790-799 ( abstract )
  465. Tong Tong, Bowen He, Bicheng Zhu, Bei Cheng, Liuyang Zhang,
    First-principle investigation on charge carrier transfer in transition-metal single atoms loaded g-C3N4,
    Applied Surface Science 459 (2018) 385-392 ( abstract )
  466. Jian Yang, Zheng Ye, Jihua Huang, Shuhai Chen, Yue Zhao,
    First-principles calculations on wetting interface between Ag-Cu-Ti filler metal and SiC ceramic: Ag (111)/SiC (111) interface and Ag (111)/TiC (111) interface,
    Applied Surface Science 462 (2018) 55-64 ( abstract )
  467. Qun Wang et al.,
    Experimental and simulation studies of strontium/zinc-codoped hydroxyapatite porous scaffolds with excellent osteoinductivity and antibacterial activity,
    Applied Surface Science 462 (2018) 118-126 ( abstract )
  468. Xiangmiao Zhao et al.,
    Heterojunction bond relaxation and electronic reconfiguration of WS2- and MoS2-based 2D materials using BOLS and DFT,
    Applied Surface Science 462 (2018) 508-516 ( abstract )
  469. Xiao-Le Yang, Xiao-Juan Ye, Chun-Sheng Liu and Xiao-Hong Yan,
    Monolayer CS as a metal-free photocatalyst with high carrier mobility and tunable band structure: a first-principles study,
    Journal of Physics: Condensed Matter 30 (2018) 065701 ( abstract )
  470. Takuya Okugawa, Kaoru Ohno, Yusuke Noda and Shinichiro Nakamura,
    Weakly spin-dependent band structures of antiferromagnetic perovskite LaMO3 (M=Cr, Mn, Fe),
    Journal of Physics: Condensed Matter 30 (2018) 075502 ( abstract )
  471. Abdul Jalil, Zhongti Sun, Dayong Wang and Xiaojun Wu,
    Magnetic and electronic properties of single-walled Mo2C nanotube: a first-principles study,
    Journal of Physics: Condensed Matter 30 (2018) 155305 ( abstract )
  472. Tsubasa Aoki and Kaoru Ohno,
    Accurate quasiparticle calculation of x-ray photoelectron spectra of solids,
    Journal of Physics: Condensed Matter 30 (2018) 21LT01 ( abstract )
  473. Michael C James, Alex Croot, Paul W May and Neil L Allan,
    Negative electron affinity from aluminium on the diamond (100) surface: a theoretical study,
    Journal of Physics: Condensed Matter 30 (2018) 235002 ( abstract )
  474. A S Oreshonkov, E M Roginskii, A S Krylov, A A Ershov and V N Voronov,
    Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy,
    Journal of Physics: Condensed Matter 30 (2018) 255901 ( abstract )
  475. Xue Wu et al.,
    Medium-sized Sin- (n=14-20) clusters: a combined study of photoelectron spectroscopy and DFT calculations,
    Journal of Physics: Condensed Matter 30 (2018) 354002 ( abstract )
  476. V G Hadjiev et al.,
    Phonon fingerprints of CsPb2Br5,
    Journal of Physics: Condensed Matter 30 (2018) 405703 ( abstract )
  477. Alex Croot, M Zamir Othman, Sergio Conejeros, Neil A Fox and Neil L Allan,
    A theoretical study of substitutional boron-nitrogen clusters in diamond,
    Journal of Physics: Condensed Matter 30 (2018) 425501 ( abstract )
  478. Prathap Kumar Jharapla, Elaprolu Narsimha Rao and G Vaitheeswaran,
    Unusual optical isotropy in anisotropic alkali metal perchlorates MClO4 (M=Li, Na, K, Rb, Cs),
    Journal of Physics: Condensed Matter 30 (2018) 457402 ( abstract )
  479. M Smirnov et al.,
    Raman spectra and structural peculiarities of TeO2-TeO3 mixed oxides,
    Journal of Physics: Condensed Matter 30 (2018) 475403 ( abstract )
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    Deviatoric stresses promoted metallization in rhenium disulfide,
    Journal of Physics D: Applied Physics 51 (2018) 165101 ( abstract )
  481. T Lancaster et al.,
    Quantum magnetism in molecular spin ladders probed with muon-spin spectroscopy,
    New Journal of Physics 20 (2018) 103002 ( abstract )
  482. Peng Zhang, Qichen Zhao, Jingjun Liu, Bolun Yang,
    Research on inhibitors and hindered groups in ultra-deep hydrodesulfurization based on density functional theory,
    Catalysis Today 314 (2018) 170-178 ( abstract )
  483. Chu-Ya Wang et al.,
    Enhanced photocatalytic degradation of bisphenol A by Co-doped BiOCl nanosheets under visible light irradiation,
    Applied Catalysis B: Environmental 221 (2018) 320-328 ( abstract )
  484. Gone Rajender, Jitendra Kumar, P.K. Giri,
    Interfacial charge transfer in oxygen deficient TiO2-graphene quantum dot hybrid and its influence on the enhanced visible light photocatalysis,
    Applied Catalysis B: Environmental 224 (2018) 960-972 ( abstract )
  485. Pavleta Knutsson, Valentina Cantatore, Martin Seemann, Pui Lam Tam, Itai Panas,
    Role of potassium in the enhancement of the catalytic activity of calcium oxide towards tar reduction,
    Applied Catalysis B: Environmental 229 (2018) 88-95 ( abstract )
  486. Fan Ye et al.,
    Crystalline phase engineering on cocatalysts: A promising approach to enhancement on photocatalytic conversion of carbon dioxide to fuels,
    Applied Catalysis B: Environmental 230 (2018) 145-153 ( abstract )
  487. Xiaona Liu,
    Immobilization of uranium(VI) by niobate/titanate nanoflakes heterojunction through combined adsorption and solar-light-driven photocatalytic reduction,
    Applied Catalysis B: Environmental 231 (2018) 11-22 ( abstract )
  488. Meiping Zhu et al.,
    Enhanced interfacial contact of dopamine bridged melamine-graphene/TiO2 nano-capsules for efficient photocatalytic degradation of gaseous formaldehyde,
    Applied Catalysis B: Environmental 232 (2018) 182-193 ( abstract )
  489. Yu Huang et al.,
    Synthesis of a Bi2O2CO3ZnFe2O4 heterojunction with enhanced photocatalytic activity for visible light irradiation-induced NO removal,
    Applied Catalysis B: Environmental 234 (2018) 70-78 ( abstract )
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    Direct generation of hydroxyl radicals over bismuth oxybromide nanobelts with tuned band structure for photocatalytic pollutant degradation under visible light irradiation,
    Applied Catalysis B: Environmental 237 (2018) 464-472 ( abstract )
  491. Zhenyu Wang et al.,
    Self-assembly synthesis of boron-doped graphitic carbon nitride hollow tubes for enhanced photocatalytic NOx removal under visible light,
    Applied Catalysis B: Environmental 239 (2018) 352-361 ( abstract )
  492. Hao Li et al.,
    Oxygen Vacancies Mediated Complete Visible Light NO Oxidation via Side-On Bridging Superoxide Radicals,
    Environmental Science & Technology 52 (2018) 8659-8665 ( abstract )
  493. Yaowen Gao et al.,
    Electronic Structure Modulation of Graphitic Carbon Nitride by Oxygen Doping for Enhanced Catalytic Degradation of Organic Pollutants through Peroxymonosulfate Activation,
    Environmental Science & Technology 52 (2018) 14371-14380 ( abstract )
  494. Han Wei, Qiu-rong Long, Wen-bo Dong, Jian-hua Chen, Yu-qiong Li,
    Heterogeneous ozone catalytic degradation of butyl xanthate with γ-Al2O3 loaded with Pt, Au and Pd,
    Desalination and Water Treatment 121 (2018) 166-171 ( abstract )
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    Magnesium doped Gallium Phosphonates Ga1-xMgx[H3+x(O3PCH2)3N] (x = 0, 0.20) and the Influence on Proton Conductivity,
    Zeitschrift fur anorganische und allgemeine Chemie 644 (2018) 86-91 ( abstract )
  496. Ruike Yang, Shaowei Ma, Qun Wei, Dongyun Zhang,
    Mechanical, Electronic and Optical Properties of Two Phases of NbB4: First-Principles Calculations,
    Zeitschrift fur Naturforschung A 73 (2018) 453-460 ( abstract )
  497. Chenyang Zhao et al.,
    Pressure and Strain Effects on the Structural, Electronic, and Optical Properties of K4 Phosphorus,
    Zeitschrift fur Naturforschung A 73 (2018) 661-668 ( abstract )
  498. Nadhira Bioud, Xiao-Wei Sun, Nadir Bouarissa, Salah Daoud,
    Elastic Constants and Related Properties of Compressed Rocksalt CuX (X =Cl, Br): Ab Initio Study,
    Zeitschrift fur Naturforschung A 73 (2018) 767-773 ( abstract )
  499. Ali Reza Farhadizadeh, Ahmad Ali Amadeh, Hamidreza Ghomi,
    The effect of metal transition dopant on electronic and mechanical properties of titanium nitride: First principle method,
    Computational Materials Science 141 (2018) 82-90 ( abstract )
  500. Bei Sun, Xiaopeng Yang, Duo Zhao, Liqiang Zhang,
    First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose,
    Computational Materials Science 141 (2018) 133-140 ( abstract )
  501. Bo Kong, Ti-Xian Zeng, Yong-Gang Wu, Zhi-Jian Fu, Zhu-Wen Zhou,
    Ab initio GGA+U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe,
    Computational Materials Science 142 (2018) 14-24 ( abstract )
  502. Shaobo Zhang, Liwei Shi,
    Pressure-dependent structural, elastic, electronic and vibrational studies of Ba2InMO6 (M = Ta, Nb) from first principles,
    Computational Materials Science 142 (2018) 99-107 ( abstract )
  503. Jose Luis Cuevas et al.,
    First principles band gap engineering of [110] oriented 3C-SiC nanowires,
    Computational Materials Science 142 (2018) 268-276 ( abstract )
  504. Jie Deng, Zong-Yan Zhao,
    Electronic structure and optical properties of bismuth chalcogenides Bi2Q3 (Q = O, S, Se, Te) by first-principles calculations,
    Computational Materials Science 142 (2018) 312-319 ( abstract )
  505. Wenming Sun et al.,
    Enhanced works of separation for (0001)ZnO|(111)ZrO2 interfaces via ion-doping in ZnO: Data-mining and density function theory study,
    Computational Materials Science 142 (2018) 410-416 ( abstract )
  506. Xiaozhen Li, Mengjiang Xing,
    A reinvestigation of a superhard phase Cm-carbon,
    Computational Materials Science 143 (2018) 32-42 ( abstract )
  507. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Computational thermodynamic and first-principles calculation of stacking fault energy on ternary Co-based alloys,
    Computational Materials Science 143 (2018) 112-117 ( abstract )
  508. Dong Xiang, Weihua Zhu,
    Thermal decomposition of energetic MOFs nickel hydrazine nitrate crystals from an ab initio molecular dynamics simulation,
    Computational Materials Science 143 (2018) 170-181 ( abstract )
  509. Lina Bai, Haitao Yin, Lili Wu, Xitian Zhang,
    First-principle study of the Nbn+1CnT2 systems as electrode materials for supercapacitors,
    Computational Materials Science 143 (2018) 225-231 ( abstract )
  510. Wenwu Xu, Andrew P. Horsfield, David Wearing, Peter D. Lee,
    Classical and quantum calculations of the temperature dependence of the free energy of argon,
    Computational Materials Science 144 (2018) 36-41 ( abstract )
  511. Zhongjing Xie et al.,
    Electronic and optical properties of monolayer black phosphorus induced by bi-axial strain,
    Computational Materials Science 144 (2018) 304-314 ( abstract )
  512. Ruiqin Hu, Tong Liu, Bingbing Chen, Rui Cai, Jianqiu Zhou,
    Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation,
    Computational Materials Science 145 (2018) 8-13 ( abstract )
  513. Shuanglun Wang, Yong Pan, Yuanhua Lin, Chuangchuang Tong,
    Influence of doping concentration on mechanical properties of Mo2FeB2 alloyed with Cr and Ni from first-principle calculations,
    Computational Materials Science 146 (2018) 18-25 ( abstract )
  514. Haihui Zhang, Huihui Xiong, Dezhi Wang, Wanlin Wang,
    Mechanism of NbC heterogeneous nucleation on TiN in microalloyed steel: A first-principles study,
    Computational Materials Science 146 (2018) 126-133 ( abstract )
  515. Cheng Wang et al.,
    Effects of ternary element additions on the generalized-stacking fault energy of Ti5Si3 in prismatic slip system: A first-principles study,
    Computational Materials Science 146 (2018) 255-260 ( abstract )
  516. Pan Chen, LiuJian Qi, LingLi Zhang, Wang Gao, Qing Jiang,
    Adsorption behavior of gas molecules on hydrogenated Fe(111),
    Computational Materials Science 146 (2018) 261-267 ( abstract )
  517. Fu-Zhi Dai, Zhihai Feng, Yanchun Zhou,
    First-principles investigation on the chemical bonding, elastic properties and ideal strengths of MoAlB and WAlB nanolaminated MAB phases,
    Computational Materials Science 147 (2018) 331-337 ( abstract )
  518. Yufei Gao et al.,
    First principles studies of superhard BC6N phases with unexpected 1D metallicity,
    Computational Materials Science 148 (2018) 157-164 ( abstract )
  519. Qi Wang, Cai Xia Wu, Li Kai Yan, Zhong Min Su,
    First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride,
    Computational Materials Science 148 (2018) 260-265 ( abstract )
  520. Eric Schmidt, Andrew T. Fowler, James A. Elliott, Paul D. Bristowe,
    Learning models for electron densities with Bayesian regressions,
    Computational Materials Science 149 (2018) 250-258 ( abstract )
  521. Rui Liu, Xiaoming Yin, Kaixuan Feng, Rui Xu,
    First-principles calculations on Mg/TiB2 interfaces,
    Computational Materials Science 149 (2018) 373-378 ( abstract )
  522. Eric Ganz, Ariel B. Ganz, Li-Ming Yang, Matthew Dornfeld,
    Carbon nanotube-carbyne composite: A nanoreactor in a quasi-1D liquid state,
    Computational Materials Science 149 (2018) 409-415 ( abstract )
  523. Eliceo Sosa, G. Carbajal-De la Torre, M.A. Espinosa-Medina, Hongbo Liu,
    Ag-Nb nanoscale multilayer study by global energy minimization,
    Computational Materials Science 150 (2018) 96-101 ( abstract )
  524. Chao Liu et al.,
    Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2,
    Computational Materials Science 150 (2018) 259-264 ( abstract )
  525. Yue Wang et al.,
    Magnetic semiconductors based on quaternary Heusler compounds,
    Computational Materials Science 150 (2018) 321-324 ( abstract )
  526. Nael Mizanur Rahman, Mohammad Adnaan, Dimitri Adhikary, Mahnaz Islam, Md. Kawsar Alam,
    First-principles calculation of the optoelectronic properties of doped methylammonium lead halide perovskites: A DFT-based study,
    Computational Materials Science 150 (2018) 439-447 ( abstract )
  527. Chen Yang, Zong-Yan Zhao,
    Interfacial properties and band alignment of noble-metal/anatase TiO2(101) hetero-structures,
    Computational Materials Science 151 (2018) 160-173 ( abstract )
  528. Canglang Yao, Lingli Zhang, Hongzhi Liu, Wang Gao, Qing Jiang,
    Unconventional behavior of gas molecules on Fe (111),
    Computational Materials Science 153 (2018) 82-87 ( abstract )
  529. Sahar Ramin Gul, Matiullah Khan, Yi Zeng, Bo Wu,
    Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study,
    Computational Materials Science 153 (2018) 208-216 ( abstract )
  530. Mingyuan Yu et al.,
    Interfacial stability, electronic property, and surface reactivity of α-MoO3/γ-Al2O3 composites: DFT and DFT+U calculations,
    Computational Materials Science 153 (2018) 217-227 ( abstract )
  531. Yan Su, Junyu Fan, Zhaoyang Zheng, Jijun Zhao,
    Uniaxial compression behavior and spectroscopic properties of the explosive pentaerythritol tetranitrate from first-principles calculations,
    Computational Materials Science 153 (2018) 392-398 ( abstract )
  532. Wenjie Liu, Pingguo Jiang, Yiyu Xiao, Jinsheng Liu,
    A study of the hydrogen adsorption mechanism of W18O49 using first-principles calculations,
    Computational Materials Science 154 (2018) 53-59 ( abstract )
  533. Xiaohua Mo, Weiqing Jiang,
    A comparative study on dehydrogenation of Mg-doped LiBH4 and Li2B12H12 from first-principles calculations,
    Computational Materials Science 154 (2018) 187-193 ( abstract )
  534. Sezgin Aydin, Mehmet Simsek,
    Stability and superconductivity properties of metal substituted aluminum diborides (M0.5Al0.5B2),
    Computational Materials Science 154 (2018) 234-242 ( abstract )
  535. Yuhong Zhao et al.,
    First-principle investigation of pressure and temperature influence on structural, mechanical and thermodynamic properties of Ti3AC2 (A=Al and Si),
    Computational Materials Science 154 (2018) 365-370 ( abstract )
  536. Xingmiao Guo, Zhaoning Ni, Zhengyu Liang, Hongzhi Luo,
    Magnetic semiconductors and half-metals in FeRu-based quaternary Heusler alloys,
    Computational Materials Science 154 (2018) 442-448 ( abstract )
  537. Long Lin et al.,
    Electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC: A first-principles study,
    Computational Materials Science 155 (2018) 169-174 ( abstract )
  538. Hang Xiao et al.,
    Predicting a two-dimensional P2S3 monolayer: A global minimum structure,
    Computational Materials Science 155 (2018) 288-292 ( abstract )
  539. Jia-Lin Zhu, Shuo Cao, Yunzhi Wang, Rui Yang, Qing-Miao Hu,
    First-principles investigations of ω variant selection during athermal β→ω transformation of binary Ti-xMo alloy,
    Computational Materials Science 155 (2018) 524-533 ( abstract )
  540. B. D. C. Bell, S. T. Murphy, R. W. Grimes, M. R. Wenman,
    The effect of Sn-VO defect clustering on Zr alloy corrosion,
    Corrosion Science 141 (2018) 14-17 ( abstract )
  541. Zheng Chen, Haizhong Zheng, Guifa Li, Hongxia Li, Ping Peng,
    Mechanism of crack nucleation and growth in YSZ thermal barrier coatings corroded by CMAS at high temperatures: First-principles calculation,
    Corrosion Science 142 (2018) 258-265 ( abstract )
  542. Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska‐Pisklak,
    Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations,
    Journal of Computational Chemistry 39 (2018) 853-861 ( abstract )
  543. Lukasz Szeleszczuk, Dariusz Maciej Pisklak Monika Zielinska‐Pisklak,
    Can we predict the structure and stability of molecular crystals under increased pressure? First‐principles study of glycine phase transitions,
    Journal of Computational Chemistry 39 (2018) 1300-1306 ( abstract )
  544. Shihao Chen et al.,
    Synthesis of black TiO2 with efficient visible-light photocatalytic activity by ultraviolet light irradiation and low temperature annealing,
    Materials Research Bulletin 98 (2018) 280-287 ( abstract )
  545. Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang, Junqin Zhang,
    Strain effects on the modulation of band gap and optical properties of direct band gap silicon,
    Materials Research Bulletin 102 (2018) 1-7 ( abstract )
  546. Yong Pan, Ming Wen,
    Insight into the oxidation mechanism of Nb3Si(111) surface: First-principles calculations,
    Materials Research Bulletin 107 (2018) 484-491 ( abstract )
  547. Mohammed M. Obeid et al.,
    Analysis of the structural, electronic, elastic and thermodynamic properties of CuAl2X4 (X=O, S) spinel structure,
    Materials Research Bulletin 108 (2018) 255-265 ( abstract )
  548. A. Majchrowski et al.,
    Bi3TeBO9: electronic structure, optical properties and photoinduced phenomena,
    Journal of Materials Science 53 (2018) 1217-1226 ( abstract )
  549. Qingyang Fan et al.,
    Theoretical investigations of group IV alloys in the Lonsdaleite phase,
    Journal of Materials Science 53 (2018) 2785-2801 ( abstract )
  550. Zhaohui Chen et al.,
    Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups,
    Journal of Materials Science 53 (2018) 3483-3492 ( abstract )
  551. Lingyu Liu et al.,
    Mechanically ductile 3D sp-sp2 microporous carbon,
    Journal of Materials Science 53 (2018) 4316-4322 ( abstract )
  552. Xiaochao Zhang et al.,
    DFT + U predictions: structural stability, electronic and optical properties, oxidation activity of BiOCl photocatalysts with 3d transition metals doping,
    Journal of Materials Science 53 (2018) 4494-4506 ( abstract )
  553. Eita Tochigi et al.,
    Dissociation reaction of the 1/3 <1-101> edge dislocation in α-Al2O3,
    Journal of Materials Science 53 (2018) 8049-8058 ( abstract )
  554. Jinzhu Wu, Yaxiu Feng, Yanbin Shao, Jia Zhou, Xiaohong Wu,
    Novel SiQDs-MoS2 heterostructures with increasing solar absorption for the photocatalytic degradation of malachite green,
    Journal of Materials Science 53 (2018) 8120-8131 ( abstract )
  555. Jiayi Zheng, Song Wang, Lihong Gao, Zhuang Ma, Fuchi Wang,
    First-principles calculations of crystal structure, electronic structure and optical properties of Ba2RETaO6 (RE=Y, La, Pr, Sm, Gd),
    Journal of Materials Science 53 (2018) 9401-9410 ( abstract )
  556. Wei Zhang, Changchun Chai, Qingyang Fan, Kaiqiang Weng, Yintang Yang,
    Theoretical investigations of Ge1−xSnx alloys (x=0, 0.333, 0.667, 1) in P42/ncm phase,
    Journal of Materials Science 53 (2018) 9611-9626 ( abstract )
  557. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Effect of strain on the intrinsic stacking fault energy of fcc Co: a first-principles study,
    Journal of Materials Science 53 (2018) 10217-10230 ( abstract )
  558. Yu Diao, Lei Liu, Sihao Xia,
    Adsorption of residual gas molecules on (10-10) surfaces of pristine and Zn-doped GaAs nanowires,
    Journal of Materials Science 53 (2018) 14435-14446 ( abstract )
  559. Jian Wang et al.,
    Greater diffusion rate of carbon atoms from nonlinear migration in micro-cell and spatially heterogeneous stable states in FCC iron,
    Journal of Materials Science 53 (2018) 15952-15968 ( abstract )
  560. Junqing Yang, Guixiang Wang, Xuedong Gong, Jianguo Zhang,
    High-pressure behavior and Hirshfeld surface analysis of nitrogen-rich materials: triazido-s-triazine (TAT) and triazido-s-heptazine (TAH),
    Journal of Materials Science 53 (2018) 15977-15985 ( abstract )
  561. S.-R. G. Christopoulos, E. N. Sgourou, R. V. Vovk, A. Chroneos, C. A. Londos,
    Isovalent doping and the CiOi defect in germanium,
    Journal of Materials Science: Materials in Electronics 29 (2018) 4261-4265 ( abstract )
  562. Shoujun Ding, Haotian Zhang, Wenpeng Liu, Dunlu Sun, Qingli Zhang,
    Experimental and first principle investigation the electronic and optical properties of YNbO4 and LuNbO4 phosphors,
    Journal of Materials Science: Materials in Electronics 29 (2018) 11878-11885 ( abstract )
  563. S. Karthick, J. J. Rios-Ramirez, S. Chakaravarthy, S. Velumani,
    Electrical, optical, and topographical properties of RF magnetron sputtered aluminum-doped zinc oxide (AZO) thin films complemented by first-principles calculations,
    Journal of Materials Science: Materials in Electronics 29 (2018) 15383-15395 ( abstract )
  564. Canyu Zhong, Qi Lai, Xianjie Liao, Yufeng Li, Jinggao Wu,
    One-pot synthesized porous Ti-doped MoO2 anode material for high energy density lithium ion batteries,
    Journal of Materials Science: Materials in Electronics 29 (2018) 17571-17579 ( abstract )
  565. Ji Zhao et al.,
    K3Gd3B4O12: a new member of rare-earth orthoborate for luminescent host matrix,
    Journal of Materials Science: Materials in Electronics 29 (2018) 20808-20819 ( abstract )
  566. Mi Zhong et al.,
    Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane,
    Journal of Molecular Modeling 24 (2018) 295 ( abstract )
  567. Hao Li et al.,
    Electronic and optical properties of germanene/MoS2 heterobilayers: first principles study,
    Journal of Molecular Modeling 24 (2018) 333 ( abstract )
  568. Hanxing Cao, Zhaobo Zhou, Jie Yu, Xiaolong Zhou,
    DFT study on structural, electronic, and optical properties of cubic and monoclinic CuO,
    Journal of Computational Electronics 17 (2018) 21-28 ( abstract )
  569. Bixia Yao et al.,
    First-principles calculations on phase transformation and elastic properties of CuO under pressure,
    Journal of Computational Electronics 17 (2018) 1450-1456 ( abstract )
  570. Lei Li et al.,
    First principles calculations study of crystallographic orientation effects on SiC/Ti and SiC/Cr interfaces,
    Microelectronics Reliability 83 (2018) 119-126 ( abstract )
  571. M. J. Rutter,
    C2x: A tool for visualisation and input preparation for CASTEP and other electronic structure codes,
    Computer Physics Communications 225 (2018) 174-179 ( abstract )
  572. Zein K. Heiba, Mohamed Bakr Mohamed, Adel Maher Wahba, N. G. Imam,
    Structural, Optical, and Electronic Characterization of Fe-Doped Alumina Nanoparticles,
    Journal of Electronic Materials 47 (2018) 711-720 ( abstract )
  573. V. Kumar, S. Chandra, R. Santosh,
    First-Principles Calculations of the Structural, Electronic, Elastic and Optical Properties of LiGaS2 and LiGaSe2 Semiconductors Under Different Pressures,
    Journal of Electronic Materials 47 (2018) 1223-1331 ( abstract )
  574. Heng Wu et al.,
    Theoretical Investigation of the Thermodynamic Properties of η-(Cu, Co)6Sn5 Alloys,
    Journal of Electronic Materials 47 (2018) 1383-1389 ( abstract )
  575. Yong Pan, Yuanhua Lin,
    Role of Boron Element on the Electronic Properties of α-Nb5Si3: A First-Principle Study,
    Journal of Electronic Materials 47 (2018) 1786-1791 ( abstract )
  576. Zein K. Heiba, Mohamed Bakr Mohamed, M. H. Abdel Kader,
    Experimental and Theoretical Investigations on Intermediate Band in Doped Nano-SnS2,
    Journal of Electronic Materials 47 (2018) 2945-2953 ( abstract )
  577. Jun Li et al.,
    A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K0.5Na0.5NbO3,
    Journal of Electronic Materials 47 (2018) 5773-5779 ( abstract )
  578. C.-G. Ma, V. Krasnenko, M.G. Brik,
    First-principles calculations of different (001) surface terminations of three cubic perovskites CsCaBr3, CsGeBr3, and CsSnBr3,
    Journal of Physics and Chemistry of Solids 115 (2018) 289-299 ( abstract )
  579. Hui-Hui Xiong, Lei Gan, Zhi-Fang Tong, Heng-Hua Zhang, Yang Zhou,
    Investigation of iron adsorption on composite transition metal carbides in steel by first-principles calculation,
    Journal of Physics and Chemistry of Solids 116 (2018) 30-36 ( abstract )
  580. Jia-Xing Wang, Z.B. Chen, Y.C. Gao,
    Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation,
    Journal of Physics and Chemistry of Solids 116 (2018) 72-78 ( abstract )
  581. Xue-Qian Huang et al.,
    Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles,
    Journal of Physics and Chemistry of Solids 116 (2018) 353-359 ( abstract )
  582. A.M.M. Tanveer Karim et al.,
    Newly synthesized MgAl2Ge2: A first-principles comparison with its silicide and carbide counterparts,
    Journal of Physics and Chemistry of Solids 117 (2018) 139-147 ( abstract )
  583. Xingmiao Guo, Ni Zhaoning, Li Qingshuai, Luo Hongzhi,
    Stabilization of ferromagnetism and high spin polarization ratio in Cr-doped Fe2VSi,
    Journal of Physics and Chemistry of Solids 118 (2018) 238-241 ( abstract )
  584. E. W. S. Caetano et al.,
    Anhydrous proline crystals: Structural optimization, optoelectronic properties, effective masses and Frenkel exciton energy,
    Journal of Physics and Chemistry of Solids 121 (2018) 36-48 ( abstract )
  585. Xiaqing Zhang, Yuhong Huang, Fei Ma, Zongquan Zhang, Xiumei Wei,
    Influences of vacancies on the structural, electronic and optical properties of monoclinic BiVO4,
    Journal of Physics and Chemistry of Solids 121 (2018) 85-92 ( abstract )
  586. Mi Zhong et al.,
    Structural, elastic, electronic, phonon, dielectric and optical properties of Bi3TeBO9 from first-principles calculations,
    Journal of Physics and Chemistry of Solids 121 (2018) 139-144 ( abstract )
  587. Qian Chen et al.,
    Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations,
    Journal of Physics and Chemistry of Solids 122 (2018) 130-136 ( abstract )
  588. B. Adivaiah, E. Narsimha Rao, T. Atahar Parveen, G. Vaitheeswaran,
    Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study,
    Journal of Physics and Chemistry of Solids 122 (2018) 268-277 ( abstract )
  589. Zhijun Shi, Sha Liu, Yefei Zhou, Qingxiang Yang,
    First-principles calculation on the relationships of h-WC/γ-Fe interface,
    Journal of Physics and Chemistry of Solids 123 (2018) 11-18 ( abstract )
  590. Fanbin Meng, Hongyue Hao, Xiaotong Liu, Hongzhi Luo,
    Effect of B doping on phase transition and magnetic properties of Mn50Ni40In10-xBx: Experimental and theoretical investigation,
    Journal of Physics and Chemistry of Solids 123 (2018) 19-24 ( abstract )
  591. Mi Xiao, Zebin Zhang, Weikang Zhang, Ping Zhang, Kuibo Lan,
    Fabrication of low-resistance LaNixO3+δ thin films for ferroelectric device electrodes,
    Journal of Rare Earths 36 (2018) 838-843 ( abstract )
  592. Georgy Lazorenko, Anton Kasprzhitskii, Victor Yavna,
    Synthesis and structural characterization of betaine- and imidazoline-based organoclays,
    Chemical Physics Letters 692 (2018) 264-270 ( abstract )
  593. Hao Chen et al.,
    A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2,
    Chemical Physics Letters 695 (2018) 8-18 ( abstract )
  594. Zilin Song et al.,
    First principles density functional theory study of Pb doped α-MnO2 catalytic materials,
    Chemical Physics Letters 695 (2018) 216-221 ( abstract )
  595. Shuanglun Wang, Yong Pan, Yuanhua Lin,
    First-principles study of the effect of Cr and Al on the oxidation resistance of WSi2,
    Chemical Physics Letters 698 (2018) 211-217 ( abstract )
  596. Cui-Ming Tang et al.,
    Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures,
    Chemical Physics Letters 699 (2018) 171-181 ( abstract )
  597. Min Li, Jingfa Li, Cong Guo, Lei Zhang,
    Doping bismuth oxyhalides with Indium: A DFT calculations on tuning electronic and optical properties,
    Chemical Physics Letters 705 (2018) 31-37 ( abstract )
  598. Xin Li, Quan Xie, Zean Tian,
    A DFT study of electronic structures and optical properties of nickel, nitrogen doped rutile TiO2,
    Chemical Physics Letters 710 (2018) 143-146 ( abstract )
  599. Zhan Qu, Xiumei Wei, Gangqiang Zhu, Yuhong Huang,
    Photocatalytic mechanism of Au or Cl adsorption on the 1I-terminated BiOI (001) surface,
    Chemical Physics Letters 711 (2018) 48-54 ( abstract )
  600. Shurooq Sabah Abed Al- Abbas, Musa Kadhim Muhsin, Hamad Rahman Jappor,
    Tunable optical and electronic properties of gallium telluride monolayer for photovoltaic absorbers and ultraviolet detectors,
    Chemical Physics Letters 713 (2018) 46-51 ( abstract )
  601. Weichao Jin et al.,
    First principles calculations of interfacial properties and electronic structure of the AlN(0001)/Ti(0001) interface,
    Chemical Physics Letters 713 (2018) 153-159 ( abstract )
  602. Somphob Thompho, Oraphan Saengsawang, Thanyada Rungrotmongkol, Nawee Kungwan, Supot Hannongbua,
    Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations,
    Structural Chemistry 29 (2018) 39-47 ( abstract )
  603. Xiao-Hong Li, Hong-Ling Cui, Rui-Zhou Zhang,
    Structural, optical, and thermal properties of MAX-phase Cr2AlB2,
    Frontiers of Physics 13 (2018) 136501 ( abstract )
  604. Yan Wang, Chun-Mei Hao, Hong-Mei Huang, Yan-Ling Li,
    Elastic, dynamical, and electronic properties of LiHg and Li3Hg: First-principles study,
    Frontiers of Physics 13 (2018) 137102 ( abstract )
  605. Sajid-ur-Rehman et al.,
    First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices,
    Frontiers of Physics 13 (2018) 137805 ( abstract )
  606. Zhinan Ma, Jibin Zhuang, Xu Zhang, Zhen Zhou,
    SiP monolayers: New 2D structures of group IV-V compounds for visible-light photohydrolytic catalysts,
    Frontiers of Physics 13 (2018) 138104 ( abstract )
  607. Shiru Lin, Yanchao Wang, Zhongfang Chen,
    Two-dimensional aluminum monoxide nanosheets: A computational study,
    Frontiers of Physics 13 (2018) 138109 ( abstract )
  608. Doris E. Braun and Ulrich J. Griesser,
    Supramolecular Organization of Nonstoichiometric Drug Hydrates: Dapsone,
    Frontiers in Chemistry 6 (2018) 31 ( abstract )
  609. Quanguo Jiang et al.,
    First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene,
    Frontiers in Chemistry 6 (2018) 187 ( abstract )
  610. Xingxing Jiang et al.,
    The Anisotropic Thermal Expansion of Non-linear Optical Crystal BaAlBO3F2 Below Room Temperature,
    Frontiers in Chemistry 6 (2018) 252 ( abstract )
  611. Chris Ablitt, Arash A. Mostofi, Nicholas C. Bristowe and Mark S. Senn,
    Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness,
    Frontiers in Chemistry 6 (2018) 455 ( abstract )
  612. Hideki Kato, Yohei Takeda, Makoto Kobayashi, Hisayoshi Kobayashi and Masato Kakihana,
    Photoluminescence Properties of Layered Perovskite-Type Strontium Scandium Oxyfluoride Activated With Mn4+,
    Frontiers in Chemistry 6 (2018) 467 ( abstract )
  613. Shuang Zheng et al.,
    Structural and Superconducting Properties of Tungsten Hydrides Under High Pressure,
    Frontiers in Physics 6 (2018) 101 ( abstract )
  614. Shi-Jia Yuan, Hong Zhang, Xin-Lu Cheng,
    Tunable Localized Surface Plasmon Resonances in a New Graphene-Like Si2BN’s Nanostructures,
    Plasmonics 13 (2018) 947-953 ( abstract )
  615. Guohui Yi et al.,
    Structural, elastic and anisotropic properties of CuZr from first-principles calculations,
    Materials Chemistry and Physics 203 (2018) 166-172 ( abstract )
  616. Nadhira Bioud et al.,
    High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide,
    Materials Chemistry and Physics 203 (2018) 362-373 ( abstract )
  617. B. Andriyevsky, Z. Czapla, D. Podsiadla,
    Manifestations of structural phase transition in ab initio molecular dynamics of (C3N2H5)2SbF5 crystal,
    Materials Chemistry and Physics 205 (2018) 452-461 ( abstract )
  618. K.Y. Li, L. Ren, J.Y. Cui, J. Zhao, T.D. Shen,
    Effect of oxygen, nitrogen, and water on the carriers transport behaviors of nano-TiO2 particles,
    Materials Chemistry and Physics 208 (2018) 143-148 ( abstract )
  619. Jinzhong Tian, Yuhong Zhao, Bing Wang, Hua Hou, Yongmei Zhang,
    The structural, mechanical and thermodynamic properties of Ti-B compounds under the influence of temperature and pressure: First-principles study,
    Materials Chemistry and Physics 209 (2018) 200-207 ( abstract )
  620. Qingbo Wang et al.,
    The thermodynamic, electronic and optical properties of GeP type ZnO under pressure calculated by Debye model and hybrid function,
    Materials Chemistry and Physics 211 (2018) 206-213 ( abstract )
  621. Sanmei Wang, Xi Zhang, Yonghui Liu, Yongli Huang, Chang Q. Sun,
    Antimonene nanoribbon band-gap expansion: Bond contraction and edge quantum entrapment,
    Materials Chemistry and Physics 211 (2018) 414-419 ( abstract )
  622. Xiao-Hong Li, Hong-Ling Cui, Yong-Liang Yong, Rui-Zhou Zhang,
    Theoretical investigation of electronic, bonding and optical properties of nanolaminated boride WAlB,
    Materials Chemistry and Physics 212 (2018) 122-130 ( abstract )
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    Theoretical study of mechanical and thermodynamic properties of titanium oxides TixOy,
    Materials Chemistry and Physics 213 (2018) 538-547 ( abstract )
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    Theoretical investigation of the structural, elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K, Rb and Cs),
    Solid State Sciences 76 (2018) 74-84 ( abstract )
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    Compressibility, microcalorimetry, elastic properties and EELS of rhenium borides,
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    Second-order nonlinear optical properties of CuGaxIn1-xSe2 (x = 0.54): Experimental and theoretical investigations,
    Solid State Sciences 85 (2018) 1-8 ( abstract )
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    Bi SPR-Promoted Z-Scheme Bi2MoO6/CdS-Diethylenetriamine Composite with Effectively Enhanced Visible Light Photocatalytic Hydrogen Evolution Activity and Stability,
    ACS Sustainable Chemistry & Engineering 6 (2018) 696-706 ( abstract )
  628. Yuancai Ge et al.,
    Urchin-like CoP with Controlled Manganese Doping toward Efficient Hydrogen Evolution Reaction in Both Acid and Alkaline Solution,
    ACS Sustainable Chemistry & Engineering 6 (2018) 15162-15169 ( abstract )
  629. Menna M. Hasan, Sarah A. Tolba, and Nageh K. Allam,
    In Situ Formation of Graphene Stabilizes Zero-Valent Copper Nanoparticles and Significantly Enhances the Efficiency of Photocatalytic Water Splitting,
    ACS Sustainable Chemistry & Engineering 6 (2018) 16876-16885 ( abstract )
  630. Qiaoyun Qin et al.,
    Application of density functional theory in studying CO2 capture with TiO2-supported K2CO3 being an example,
    Applied Energy 231 (2018) 167-178 ( abstract )
  631. Hari Singh, Nishant Iyengar, Rajkumar Yadav, Aditya Rai and Anil K. Sinha,
    Facile conversion of levulinic acid to γ-valerolactone using a high surface area magnetically separable Ni/NiO catalyst,
    Sustainable Energy & Fuels 2 (2018) 1699-1706 ( abstract )
  632. Michael Fischer,
    Porous aluminophosphates as adsorbents for the separation of CO2/CH4 and CH4/N2 mixtures - a Monte Carlo simulation study,
    Sustainable Energy & Fuels 2 (2018) 1749-1763 ( abstract )
  633. Colan E. Hughes, Ines Boughdiri, Clement Bouakkaz, P. Andrew Williams, and Kenneth D. M. Harris,
    Elucidating the Crystal Structure of dl-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations,
    Crystal Growth & Design 18 (2018) 42-46 ( abstract )
  634. Toms Rekis et al.,
    A Maze of Solid Solutions of Pimobendan Enantiomers: An Extraordinary Case of Polymorph and Solvate Diversity,
    Crystal Growth & Design 18 (2018) 264-273 ( abstract )
  635. Pifu Gong et al.,
    Nonlinear Optical Crystal Rb4Sn3Cl2Br8: Synthesis, Structure, and Characterization,
    Crystal Growth & Design 18 (2018) 380-385 ( abstract )
  636. Christopher R. Taylor and Graeme M. Day,
    Evaluating the Energetic Driving Force for Cocrystal Formation,
    Crystal Growth & Design 18 (2018) 892-904 ( abstract )
  637. Yi-Zhi Huang et al.,
    PbGa2GeS6: An Infrared Nonlinear Optical Material Synthesized by an Intermediate-Temperature Self-Fluxing Method,
    Crystal Growth & Design 18 (2018) 1162-1167 ( abstract )
  638. Yan Wang, Congting Sun, Chaoyang Tu, and Dongfeng Xue,
    Melilite-Type Oxide SrGdGa3O7: Bulk Crystal Growth and Theoretical Studies upon Both Chemical Bonding Theory of Single Crystal Growth and DFT Methods,
    Crystal Growth & Design 18 (2018) 1598-1604 ( abstract )
  639. Li Zhao et al.,
    Characterization of Pharmaceutical Cocrystals and Salts by Dynamic Nuclear Polarization-Enhanced Solid-State NMR Spectroscopy,
    Crystal Growth & Design 18 (2018) 2588-2601 ( abstract )
  640. Andrew S. Tatton et al.,
    Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam,
    Crystal Growth & Design 18 (2018) 3339-3351 ( abstract )
  641. Michal Husak et al.,
    Determining the Crystal Structures of Peptide Analogs of Boronic Acid in the Absence of Single Crystals: Intricate Motifs of Ixazomib Citrate Revealed by XRPD Guided by ss-NMR,
    Crystal Growth & Design 18 (2018) 3616-3625 ( abstract )
  642. Liangxin Wang et al.,
    Epitaxial Growth of Well-Aligned Single-Crystalline VO2 Micro/Nanowires Assisted by Substrate Facet Confinement,
    Crystal Growth & Design 18 (2018) 3896-3901 ( abstract )
  643. Lizhen Zhang et al.,
    From Sr2Nb2O7 to CaxSr2-xNb2O7: An Effective Enhancement of Nonlinear Optical Activity by a Simple Way of Cation Substituting,
    Crystal Growth & Design 18 (2018) 4140-4149 ( abstract )
  644. Kacper Druzbicki et al.,
    Elucidating the Structure of Ranitidine Hydrochloride Form II: Insights from Solid-State Spectroscopy and Ab Initio Simulations,
    Crystal Growth & Design 18 (2018) 4671-4681 ( abstract )
  645. David H. Case et al.,
    Successful Computationally Directed Templating of Metastable Pharmaceutical Polymorphs,
    Crystal Growth & Design 18 (2018) 5322-5331 ( abstract )
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    A Novel Tetranuclear Copper(I) Iodide Metal-Organic Cluster [Cu4I4(Ligand)5] with Highly Selective Luminescence Detection of Antibiotic,
    Crystal Growth & Design 18 (2018) 5441-5448 ( abstract )
  647. Maria A. Matlinska et al.,
    Capturing Elusive Polymorphs of Curcumin: A Structural Characterization and Computational Study,
    Crystal Growth & Design 18 (2018) 5556-5563 ( abstract )
  648. Mingyuan Hu et al.,
    Bulk Crystal Growth, First-Principles Calculations, and Mid-Infrared Spectral Properties of Dy3+ Doped and Dy3+/Nd3+ Codoped LaF3 Single Crystals,
    Crystal Growth & Design 18 (2018) 5981-5990 ( abstract )
  649. Fangfang He et al.,
    Centrosymmetric (NH4)2SbCl(SO4)2 and Non-centrosymmetric (NH4)SbCl2(SO4): Synergistic Effect of Hydrogen-Bonding Interactions and Lone-Pair Cations on the Framework Structures and Macroscopic Centricities,
    Crystal Growth & Design 18 (2018) 6239-6247 ( abstract )
  650. Marjorie Albino et al.,
    NMR Crystallography, Hydrogen Bonding and Optical Properties of the Novel 2D Hybrid Oxyfluorotitanate [H2taz]2·(Ti5O5F12),
    Crystal Growth & Design 18 (2018) 6873-6884 ( abstract )
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    Substituting Copper with Silver in the BiMOCh Layered Compounds (M = Cu or Ag; Ch = S, Se, or Te): Crystal, Electronic Structure, and Optoelectronic Properties,
    Chemistry of Materials 30 (2018) 549-558 ( abstract )
  652. Jean-Baptiste Labegorre et al.,
    Electronic Band Structure Engineering and Enhanced Thermoelectric Transport Properties in Pb-Doped BiCuOS Oxysulfide,
    Chemistry of Materials 30 (2018) 1085-1094 ( abstract )
  653. Min Zhang, Cong Hu, Tushagu Abudouwufu, Zhihua Yang, and Shilie Pan,
    Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate System,
    Chemistry of Materials 30 (2018) 1136-1145 ( abstract )
  654. Maria A. Tsiamtsouri et al.,
    Exfoliation of Layered Na-Ion Anode Material Na2Ti3O7 for Enhanced Capacity and Cyclability,
    Chemistry of Materials 30 (2018) 1505-1516 ( abstract )
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    Mechanochemical Synthesis of Methylammonium Lead Mixed-Halide Perovskites: Unraveling the Solid-Solution Behavior Using Solid-State NMR,
    Chemistry of Materials 30 (2018) 2309-2321 ( abstract )
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    A Series of Rare-Earth Borates K7MRE2B15O30 (M = Zn, Cd, Pb; RE = Sc, Y, Gd, Lu) with Large Second Harmonic Generation Responses,
    Chemistry of Materials 30 (2018) 2414-2423 ( abstract )
  657. Fei-Fei Mao, Chun-Li Hu, Jin Chen, and Jiang-Gao Mao,
    A Series of Mixed-Metal Germanium Iodates as Second-Order Nonlinear Optical Materials,
    Chemistry of Materials 30 (2018) 2443-2452 ( abstract )
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    Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes,
    Chemistry of Materials 30 (2018) 2618-2630 ( abstract )
  659. Juli-Anna Dolyniuk et al.,
    Chemical Bonding and Transport Properties in Clathrates-I with Cu-Zn-P Frameworks,
    Chemistry of Materials 30 (2018) 3419-3428 ( abstract )
  660. Jianghe Feng, Chun-Li Hu, Bingxuan Li, and Jiang-Gao Mao,
    LiGa2PS6 and LiCd3PS6: Molecular Designs of Two New Mid-Infrared Nonlinear Optical Materials,
    Chemistry of Materials 30 (2018) 3901-3908 ( abstract )
  661. Weichuan Zhang et al.,
    Triiodide-Induced Band-Edge Reconstruction of a Lead-Free Perovskite-Derivative Hybrid for Strong Light Absorption,
    Chemistry of Materials 30 (2018) 4081-4088 ( abstract )
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    Expanding Frontiers of Ultraviolet Nonlinear Optical Materials with Fluorophosphates,
    Chemistry of Materials 30 (2018) 5397-5403 ( abstract )
  663. Marta Cabello et al.,
    Applicability of Molybdite as an Electrode Material in Calcium Batteries: A Structural Study of Layer-type CaxMoO3,
    Chemistry of Materials 30 (2018) 5853-5861 ( abstract )
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    Lead Bismuth Oxyhalides PbBiO2X (X = Cl, Br) as Visible-Light-Responsive Photocatalysts for Water Oxidation: Role of Lone-Pair Electrons in Valence Band Engineering,
    Chemistry of Materials 30 (2018) 5862-5869 ( abstract )
  665. Miles A. White et al.,
    Expanding the I-II-V Phase Space: Soft Synthesis of Polytypic Ternary and Binary Zinc Antimonides,
    Chemistry of Materials 30 (2018) 6173-6182 ( abstract )
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    Completing the Picture of 2-(Aminomethylpyridinium) Lead Hybrid Perovskites: Insights into Structure, Conductivity Behavior, and Optical Properties,
    Chemistry of Materials 30 (2018) 6289-6297 ( abstract )
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    Zinc Blende Magnesium Sulfide in Rechargeable Magnesium-Sulfur Batteries,
    Chemistry of Materials 30 (2018) 6318-6324 ( abstract )
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    BaB2S4: An Efficient and Air-Stable Thioborate as Infrared Nonlinear Optical Material with High Laser Damage Threshold,
    Chemistry of Materials 30 (2018) 7428-7432 ( abstract )
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    Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory,
    Chemistry of Materials 30 (2018) 7438-7445 ( abstract )
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    Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species,
    Chemistry of Materials 30 (2018) 8476-8485 ( abstract )
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    Quantifying Macroscopic Friction of Diamond-like Carbon Films by Microscopic Adsorption and Removal of Water Molecules,
    Langmuir 34 (2018) 58-65 ( abstract )
  672. Yuqiong Li et al.,
    Interactions of Oxygen and Water Molecules with Pyrite Surface: A New Insight,
    Langmuir 34 (2018) 1941-1952 ( abstract )
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    Se-C Cleavage of Hexane Selenol at Steps on Au(111),
    Langmuir 34 (2018) 2630-2636 ( abstract )
  674. Monir Hosseini Anvari, Qingxia Liu, Zhenghe Xu, and Phillip Choi,
    Molecular Dynamics Study of Hydrophilic Sphalerite (110) Surface as Modified by Normal and Branched Butylthiols,
    Langmuir 34 (2018) 3363-3373 ( abstract )
  675. Jing Yang, Yanlu Li, Xian Zhao, and Weiliu Fan,
    Critical Role of Water and Oxygen Defects in C-O Scission during CO2 Reduction on Zn2GeO4(010),
    Langmuir 34 (2018) 3742-3754 ( abstract )
  676. Yen-Ru Chen, Kai-Hsin Liou, Dun-Yen Kang, Jiun-Jen Chen, and Li-Chiang Lin,
    Investigation of the Water Adsorption Properties and Structural Stability of MIL-100(Fe) with Different Anions,
    Langmuir 34 (2018) 4180-4187 ( abstract )
  677. Tobias W. Kemnitzer, Carsten B. L. Tschense, Thomas Wittmann, Ernst A. Rossler, and Jurgen Senker,
    Exploring Local Disorder within CAU-1 Frameworks Using Hyperpolarized 129Xe NMR Spectroscopy,
    Langmuir 34 (2018) 12538-12548 ( abstract )
  678. Danyun Xu et al.,
    High Yield Exfoliation of WS2 Crystals into 1-2 Layer Semiconducting Nanosheets and Efficient Photocatalytic Hydrogen Evolution from WS2/CdS Nanorod Composites,
    ACS Applied Materials & Interfaces 10 (2018) 2810-2818 ( abstract )
  679. Ai-Qiang Cheng, Zi He, Jun Zhao, Hui Zeng, and Ru-Shan Chen,
    Monolayered Silicon and Germanium Monopnictide Semiconductors: Excellent Stability, High Absorbance, and Strain Engineering of Electronic Properties,
    ACS Applied Materials & Interfaces 10 (2018) 5133-5139 ( abstract )
  680. Yuntao Cui et al.,
    Metallic Bond-Enabled Wetting Behavior at the Liquid Ga/CuGa2 Interfaces,
    ACS Applied Materials & Interfaces 10 (2018) 9203-9210 ( abstract )
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    Two-Dimensional-Layered Perovskite ALaTa2O7:Bi3+ (A = K and Na) Phosphors with Versatile Structures and Tunable Photoluminescence,
    ACS Applied Materials & Interfaces 10 (2018) 24648-24655 ( abstract )
  682. Cong Hu, Bingbing Zhang, Bing-Hua Lei, Shilie Pan, and Zhihua Yang,
    Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials,
    ACS Applied Materials & Interfaces 10 (2018) 26413-26421 ( abstract )
  683. Xiyang Wang et al.,
    Molten Salt Flux Synthesis, Crystal Facet Design, Characterization, Electronic Structure, and Catalytic Properties of Perovskite Cobaltite,
    ACS Applied Materials & Interfaces 10 (2018) 28219-28231 ( abstract )
  684. Zijia Zhang et al.,
    Tin Disulfide Nanosheets with Active-Site-Enriched Surface Interfacially Bonded on Reduced Graphene Oxide Sheets as Ultra-Robust Anode for Lithium and Sodium Storage,
    ACS Applied Materials & Interfaces 10 (2018) 28533-28540 ( abstract )
  685. Da Wang et al.,
    Morphology Control Studies of MnTiO3 Nanostructures with Exposed {0001} Facets as a High-Performance Catalyst for Water Purification,
    ACS Applied Materials & Interfaces 10 (2018) 31631-31640 ( abstract )
  686. Fengwen Kang et al.,
    Multicolor Tuning and Temperature-Triggered Anomalous Eu3+-Related Photoemission Enhancement via Interplay of Accelerated Energy Transfer and Release of Defect-Trapped Electrons in the Tb3+,Eu3+-Doped Strontium-Aluminum Chlorites,
    ACS Applied Materials & Interfaces 10 (2018) 36157-36170 ( abstract )
  687. Wenjin Yuan et al.,
    Two-Dimensional Lamellar Mo2C for Electrochemical Hydrogen Production: Insights into the Origin of Hydrogen Evolution Reaction Activity in Acidic and Alkaline Electrolytes,
    ACS Applied Materials & Interfaces 10 (2018) 40500-40508 ( abstract )
  688. Qiuwen Liu et al.,
    Porous Hexagonal Boron Nitride Sheets: Effect of Hydroxyl and Secondary Amino Groups on Photocatalytic Hydrogen Evolution,
    ACS Applied Nano Materials 1 (2018) 4566-4575 ( abstract )
  689. Xinguo Ma et al.,
    New Understanding on Enhanced Photocatalytic Activity of g-C3N4/BiPO4 Heterojunctions by Effective Interfacial Coupling,
    ACS Applied Nano Materials 1 (2018) 5507-5515 ( abstract )
  690. Mirza H. K. Rubel et al.,
    CaxBa1-xNb2O6 Ferroelectric Nanopowders for Ultrahigh-Density Optical Data Storage,
    ACS Applied Nano Materials 1 (2018) 6289-6300 ( abstract )
  691. Debdyuti Mukherjee, Muthu Austeria P, and S. Sampath,
    Few-Layer Iron Selenophosphate, FePSe3: Efficient Electrocatalyst toward Water Splitting and Oxygen Reduction Reactions,
    ACS Applied Energy Materials 1 (2018) 220-231 ( abstract )
  692. Tingting Liu et al.,
    Ru2P Nanoparticle Decorated P/N-Doped Carbon Nanofibers on Carbon Cloth as a Robust Hierarchical Electrocatalyst with Platinum-Comparable Activity toward Hydrogen Evolution,
    ACS Applied Energy Materials 1 (2018) 3143-3150 ( abstract )
  693. Chun-Sheng Liu, Xiao-Le Yang, Jin Liu, and Xiao-Juan Ye,
    Theoretical Prediction of Two-Dimensional SnP3 as a Promising Anode Material for Na-Ion Batteries,
    ACS Applied Energy Materials 1 (2018) 3850-3859 ( abstract )
  694. Li Guan and Xiaobo Chen,
    Photoexcited Charge Transport and Accumulation in Anatase TiO2,
    ACS Applied Energy Materials 1 (2018) 4313-4320 ( abstract )
  695. Jianhua Shen et al.,
    Flexible Free-Standing Hierarchical Carbon-Coated CoP2 Nanosheets for High-Performance Lithium-Ion Batteries,
    ACS Applied Energy Materials 1 (2018) 7253-7262 ( abstract )
  696. Laura Keskivali et al.,
    Molecular Layer Deposition Using Ring-Opening Reactions: Molecular Modeling of the Film Growth and the Effects of Hydrogen Peroxide,
    ACS Omega 3 (2018) 7141-7149 ( abstract )
  697. Anowar Hossain et al.,
    Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization,
    ACS Omega 3 (2018) 9160-9171 ( abstract )
  698. B. Moses Abraham, J. Prathap Kumar, and G. Vaitheeswaran,
    High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT,
    ACS Omega 3 (2018) 9388-9399 ( abstract )
  699. Kamaraj Manoharan and Venkatesan Subramanian,
    Exploring Multifunctional Applications of Hexagonal Boron Arsenide Sheet: A DFT Study,
    ACS Omega 3 (2018) 9533-9543 ( abstract )
  700. Huanglong Li and Xintong Xu,
    Electronic Structures of Ge2Sb2Te5/Co2FeX (X: Al, Si) Interfaces for Phase Change Spintronics,
    ACS Omega 3 (2018) 14462-14468 ( abstract )
  701. Zuobin Tang, Gangyi Zhang, and Yuhua Wang,
    Design and Development of a Bluish-Green Luminescent Material (K2HfSi3O9:Eu2+) with Robust Thermal Stability for White Light-Emitting Diodes,
    ACS Photonics 5 (2018) 3801-3813 ( abstract )
  702. Guopeng Han et al.,
    K3B6O9F3: A New Fluorooxoborate with Four Different Anionic Units,
    Chemistry - A European Journal 24 (2018) 4497-4502 ( abstract )
  703. Mengmeng Zhen, Juan Wang, Xin Wang, Cheng Wang,
    Hierarchical N‐Rich Carbon Sponge with Excellent Cycling Performance for Lithium‐Sulfur Battery at High Rates,
    Chemistry - A European Journal 24 (2018) 5860-5867 ( abstract )
  704. Yue Zhang et al.,
    A Multifaceted Study of Methane Adsorption in Metal-Organic Frameworks by Using Three Complementary Techniques,
    Chemistry - A European Journal 24 (2018) 7866-7881 ( abstract )
  705. Shujuan Han, Bingbing Zhang, Zhihua Yang, Shilie Pan,
    From LiB3O5 to NaRbB6O9F2: Fluorine‐Directed Evolution of Structural Chemistry,
    Chemistry - A European Journal 24 (2018) 10022-10027 ( abstract )
  706. Cang‐Lang Yao, Jian‐Chen Li, Wang Gao, Qing Jiang,
    An Integrated Design with new Metal‐Functionalized Covalent Organic Frameworks for the Effective Electroreduction of CO2,
    Chemistry - A European Journal 24 (2018) 11051-11058 ( abstract )
  707. Paula Sanz Camacho et al.,
    Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles,
    Chemistry - A European Journal 24 (2018) 11067-11081 ( abstract )
  708. Zhizhong Zhang, Ying Wang, Bingbing Zhang, Zhihua Yang, Shilie Pan,
    Designing Deep‐UV Birefringent Crystals by Cation Regulation,
    Chemistry - A European Journal 24 (2018) 11267-11272 ( abstract )
  709. Benedikt Petermuller et al.,
    Synthesis, Crystal Structure, and Compressibilities of Mn3−xIr5B2+x (0≤x≤0.5) and Mn2IrB2,
    Chemistry - A European Journal 24 (2018) 14679-14685 ( abstract )
  710. Ram R. R. Prasad et al.,
    A Bifunctional MOF Catalyst Containing Metal-Phosphine and Lewis Acidic Active Sites,
    Chemistry - A European Journal 24 (2018) 15309-15318 ( abstract )
  711. Ruru Ma, Yun Yang, Cong Hu, Zhihua Yang, Shilie Pan,
    The First Examples of Lithium‐Containing Mixed‐Alkali Strontium Borates with Different Dimensional Anionic Architectures and Short Cutoff Edges,
    Chemistry - A European Journal 24 (2018) 15355-15364 ( abstract )
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    Molecular Deformation, Charge Flow, and Spongelike Behavior in Anion-π {[M(CN)4]2−;[HAT(CN)6]}∞ (M=Ni, Pd, Pt) Supramolecular Stacks,
    Chemistry - A European Journal 24 (2018) 16302-16314 ( abstract )
  713. Qingyang Fan, Wenzhu Zhang, Sining Yun, Jie Xu, Yanxing Song,
    III‐Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma Phase,
    Chemistry - A European Journal 24 (2018) 17280-17287 ( abstract )
  714. Hongxian Liu et al.,
    Different Atomic Terminations Affect the Photocatalytic Nitrogen Fixation of Bismuth Oxybromide: A First Principles Study,
    Chemistry-an Asian Journal 13 (2018) 799-808 ( abstract )
  715. Jing Zhang et al.,
    [C6H14N]PbBr3: An ABX3‐Type Semiconducting Perovskite Hybrid with Above‐Room‐Temperature Phase Transition,
    Chemistry-an Asian Journal 13 (2018) 982-988 ( abstract )
  716. Ling-Ping Xiao, Xiao-Bin Li, Li Zeng, Xue Yang,
    Influence of pressure on electronic and optical properties of phosphorus-doped ZnO,
    The European Physical Journal B 91 (2018) 31 ( abstract )
  717. Christina L. Dugan et al.,
    Electrical and material properties of hydrothermally grown single crystal (111) UO2,
    The European Physical Journal B 91 (2018) 67 ( abstract )
  718. Zhen Wu, Luying Zhu, Fusheng Yang, Zaoxiao Zhang, Serge N. Nyamsi,
    Insight into destabilization mechanism of Mg-based hydrides interstitially co-doped with nonmetals: a DFT study,
    The European Physical Journal B 91 (2018) 73 ( abstract )
  719. Zhao-Yong Jiao, Shu-Hong Ma, Yong-Liang Guo,
    Theoretical study of mechanical, thermal and optical properties of (Ti1−xNbx)3AlC2 solid solutions,
    The European Physical Journal B 91 (2018) 134 ( abstract )
  720. Mosammat I. Naher, Fahmida Parvin, Azharul K. M. A. Islam, Saleh H. Naqib,
    Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study,
    The European Physical Journal B 91 (2018) 289 ( abstract )
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    Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures,
    Interdisciplinary Sciences: Computational Life Sciences 10 (2018) 311-319 ( abstract )
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    Unveiling polytype transformation assisted growth mechanism in boron carbide nanowires,
    Journal of Crystal Growth 481 (2018) 11-17 ( abstract )
  723. Xianbo Li et al.,
    Insight into the effect of maleic acid on the preparation of α-hemihydrate gypsum from phosphogypsum in Na2SO4 solution,
    Journal of Crystal Growth 493 (2018) 34-40 ( abstract )
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    High-pressure dielectric behavior of polycrystalline CaMoO4: The role of grain boundaries,
    Journal of Alloys and Compounds 730 (2018) 1-6 ( abstract )
  725. Enamul Haque, M. Anwar Hossain,
    First-principles study of mechanical, thermodynamic, transport and superconducting properties of Sr3SnO,
    Journal of Alloys and Compounds 730 (2018) 279-283 ( abstract )
  726. Dong-Yun Gui, Chun-Hai Wang, Wenjun Zhu, Chuanmin Meng,
    Phase controlled Raman modes and dielectric properties in (1-x)MgTiO3-x(Mg4Ta2O9)1/3,
    Journal of Alloys and Compounds 730 (2018) 434-440 ( abstract )
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    Hard three-dimensional BN framework with one-dimensional metallicity,
    Journal of Alloys and Compounds 731 (2018) 364-368 ( abstract )
  728. Wen-Fei Zhu, Qun Luo, Jie-Yu Zhang, Qian Li,
    Phase equilibria of Mg-La-Zr system and thermal conductivity of selected alloys,
    Journal of Alloys and Compounds 731 (2018) 784-795 ( abstract )
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    Lithium uptake in strontium chlorapatite - A combined experimental and first principles study,
    Journal of Alloys and Compounds 731 (2018) 1247-1255 ( abstract )
  730. Meng-Xia Wang et al.,
    Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations,
    Journal of Alloys and Compounds 735 (2018) 355-358 ( abstract )
  731. Xiaohua Mo, Weiqing Jiang,
    Dehydrogenation properties of LiBH4 modified by Mg from first-principles calculations,
    Journal of Alloys and Compounds 735 (2018) 668-676 ( abstract )
  732. Qian Wang et al.,
    K2[B3O3(OH)5]: A new deep-UV nonlinear optical crystal with isolated [B3O3(OH)5]2- anionic groups,
    Journal of Alloys and Compounds 735 (2018) 677-683 ( abstract )
  733. Yuxiang Qin, Liming Zhao, Mengyang Cui,
    Ultrathin vanadium pentoxide nanobelt for ethanol-sensing applications: Experimental and ab initio study,
    Journal of Alloys and Compounds 735 (2018) 1480-1487 ( abstract )
  734. Huimin Xiang, Zhihai Feng, Zhongping Li, Yanchun Zhou,
    Theoretical investigations on mechanical and dynamical properties of MAlB (M = Mo, W) nanolaminated borides at ground-states and elevated temperatures,
    Journal of Alloys and Compounds 738 (2018) 461-472 ( abstract )
  735. A.O. Fedorchuk et al.,
    PbGa2GeS6 crystal as a novel nonlinear optical material: Band structure aspects,
    Journal of Alloys and Compounds 740 (2018) 294-304 ( abstract )
  736. M.I. Kholil, M.S. Ali, M. Aftabuzzaman,
    Structural, elastic, electronic and vibrational properties of BaRh2P2 and SrIr2As2 superconductors: A DFT study,
    Journal of Alloys and Compounds 740 (2018) 754-765 ( abstract )
  737. Tomasz Grzyb et al.,
    Comparative studies of structure, spectroscopic properties and intensity parameters of tetragonal rare earth vanadate nanophosphors doped with Eu(III),
    Journal of Alloys and Compounds 741 (2018) 459-472 ( abstract )
  738. Liling Cao et al.,
    Three alkaline-rare earth cations carbonates with large birefringence in the deep UV range,
    Journal of Alloys and Compounds 742 (2018) 587-593 ( abstract )
  739. Minmin Guo et al.,
    Enhanced photoelectric performance of rutile SnO2 by Mg-assisted S-O coupling,
    Journal of Alloys and Compounds 742 (2018) 721-728 ( abstract )
  740. M. A. Ali et al.,
    Recently synthesized (Zr1-xTix)2AlC (0≤x≤1) solid solutions: Theoretical study of the effects of M mixing on physical properties,
    Journal of Alloys and Compounds 743 (2018) 146-154 ( abstract )
  741. Yi Yang, Pifu Gong, Siyang Luo, Qian Huang, Zheshuai Lin,
    Synthesis, crystal structure and characterizations of a new diphosphate Rb2CaP2O7,
    Journal of Alloys and Compounds 744 (2018) 370-374 ( abstract )
  742. Chen Zhou, Hui Zhang, Jianian Cheng, Hongyi Li, Sadeh Beysen,
    Pb8M(BO3)6 (M=Mg, Ca): Two new borates with large birefringence activated by the [Pb8B6O18]2- double layers,
    Journal of Alloys and Compounds 746 (2018)262-268 ( abstract )
  743. Chengguo Jin, Lifeng Liu,
    Experimental and theoretical studies of magnetic properties for MnTeMoO6 crystal,
    Journal of Alloys and Compounds 747 (2018) 591-594 ( abstract )
  744. Ping Li, Lishi Ma, Mingjun Peng, Baipo Shu, Yonghua Duan,
    Elastic anisotropies and thermal conductivities of WB2 diborides in different crystal structures: A first-principles calculation,
    Journal of Alloys and Compounds 747 (2018) 905-915 ( abstract )
  745. Balati Kuerbanjiang et al.,
    Effect of annealing on the structure and magnetic properties of Co2FeAl0.5Si0.5 thin films on Ge(111),
    Journal of Alloys and Compounds 748 (2018) 323-327 ( abstract )
  746. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Effect of solute segregation on the intrinsic stacking fault energy of Co-based binary alloys: A first-principles study,
    Journal of Alloys and Compounds 748 (2018) 328-337 ( abstract )
  747. M.A. Hadi et al.,
    Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements,
    Journal of Alloys and Compounds 748 (2018) 804-813 ( abstract )
  748. Yanlin Guo et al.,
    Precipitation mechanism of Mg2Ni in Mg-Ni-Y studied by STEM, 3DAP and first-principles calculations,
    Journal of Alloys and Compounds 750 (2018) 117-123 ( abstract )
  749. S. G. Liu et al.,
    Influence of phase composition and microstructure on mechanical properties of hot-rolled Ti-χZr-4Al-0.005B alloys,
    Journal of Alloys and Compounds 751 (2018) 247-256 ( abstract )
  750. Bowen Zhang, Lingxia Li, Weijia Luo,
    Investigation of the phase transformation and its effects on the microwave performance in 3ZnO-Nb2O5-GeO2 system,
    Journal of Alloys and Compounds 753 (2018) 343-350 ( abstract )
  751. Hongwei Shou, Yonghua Duan,
    Anisotropic elasticity and thermal conductivities of (α, β, γ)-LiAlSi2O6 from the first-principles calculation,
    Journal of Alloys and Compounds 756 (2018) 40-49 ( abstract )
  752. Yuxiang Liu, Jie Lian, Yujun Shi, Haonan Song, Kai Dai,
    The first-principles calculations of Mg2-xTi1+xO4's novel optical properties,
    Journal of Alloys and Compounds 756 (2018) 57-61 ( abstract )
  753. Beenish Bashir, Bingbing Zhang, Shilie Pan, Zhihua Yang,
    Combination of d10-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials,
    Journal of Alloys and Compounds 758 (2018) 85-90 ( abstract )
  754. Yangwu Guo et al.,
    BaM2As2S6 (M = Cd, Hg): Synthesis, crystal structure, optical and electronic properties,
    Journal of Alloys and Compounds 762 (2018) 143-148 ( abstract )
  755. Xuefang Lu et al.,
    Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge,
    Journal of Alloys and Compounds 764 (2018) 170-176 ( abstract )
  756. Shanshan Liu, Peiyu Cao, De-Ye Lin, Fuyang Tian,
    Stability of L21 (NiM)2TiAl (M=Co, Fe) in high-entropy alloys,
    Journal of Alloys and Compounds 764 (2018) 650-655 ( abstract )
  757. Shi-Yu Liu et al.,
    Electronic structures and transition temperatures of high-Tc cuprate superconductors from first-principles calculations and Landau theory,
    Journal of Alloys and Compounds 764 (2018) 869-880 ( abstract )
  758. Jiahui Yu, Dawei Zhou, Chunying Pu, Xin Tang, Feiwu Zhang,
    Prediction of stable Cu-Li binary intermetallics from first-principles calculations: Stoichiometries, crystal structures, and physical properties,
    Journal of Alloys and Compounds 766 (2018) 640-648 ( abstract )
  759. Sushma Devi et al.,
    Optical properties of trivalent samarium-doped Ba5Zn4Y8O21 nanodiametric rods excitable by NUV light,
    Journal of Alloys and Compounds 767 (2018) 409-418 ( abstract )
  760. Jianian Cheng, Ming-Hsien Lee, Jun Zhang,
    Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides,
    Journal of Alloys and Compounds 768 (2018) 883-888 ( abstract )
  761. Yonghong Lu, Yejie Cao, Xing Zhao,
    Optimal rare-earth disilicates as top coat in multilayer environmental barrier coatings,
    Journal of Alloys and Compounds 769 (2018) 1026-1033 ( abstract )
  762. Said Boucetta,
    Structural and elastic properties of Mg3CuH0.6 ternary hydride by ab initio study,
    Journal of Magnesium and Alloys 6 (2018) 90-94 ( abstract )
  763. Dong-Dong Pang et al.,
    Properties of a predicted tetragonal carbon allotrope: First principles study,
    Diamond and Related Materials 82 (2018) 50-55 ( abstract )
  764. Dongchao Qiu, Zili Zhang, Jia Li, Shaoheng Cheng, Hongdong Li,
    Structural and electronic properties of two-dimensional (110) diamond nanofilms by first-principles calculations,
    Diamond and Related Materials 84 (2018) 55-61 ( abstract )
  765. Sara Aranifard, Akbar Shojaei,
    Bare and functionalized nanodiamonds in aqueous media: A theoretical study,
    Diamond and Related Materials 89 (2018) 301-311 ( abstract )
  766. Mengzhou Yu, Si Zhou, Zhiyu Wang, Jijun Zhao, Jieshan Qiu,
    Boosting electrocatalytic oxygen evolution by synergistically coupling layered double hydroxide with MXene,
    Nano Energy 44 (2018) 181-190 ( abstract )
  767. Bolong Huang, Mingzi Sun, Dengfeng Peng,
    Intrinsic energy conversions for photon-generation in piezo-phototronic materials: A case study on alkaline niobates,
    Nano Energy 47 (2018) 150-171 ( abstract )
  768. Jun Wu et al.,
    Insights into the mechanism of metal-polymer contact electrification for triboelectric nanogenerator via first-principles investigations,
    Nano Energy 48 (2018) 607-616 ( abstract )
  769. Chaozhu Shu, Yunhan Liu, Jianping Long, Xianfei Chen, Yang Su,
    3D Array of Bi2S3 Nanorods Supported on Ni Foam as a Highly Efficient Integrated Oxygen Electrode for the Lithium‐Oxygen Battery,
    Particle & Particle Systems Characterization 35 (2018) 1700433 ( abstract )
  770. Xiuying Zhang et al.,
    Three-layer phosphorene-metal interfaces,
    Nano Research 11 (2018) 707-721 ( abstract )
  771. Yuping Wang, Di Wang, Ying Xie, Guofeng Wang,
    Synthesis, characterization, theoretical investigation, and properties of monoclinic-phase InWO4 hollow nanospheres,
    Nano Research 11 (2018) 4664-4672 ( abstract )
  772. Xingwei Liu et al.,
    Complexions in WC-Co cemented carbides,
    Acta Materialia 149 (2018) 164-178 ( abstract )
  773. Yi Zhang et al.,
    Germanium substitution endowing Cr3+-doped zinc aluminate phosphors with bright and super-long near-infrared persistent luminescence,
    Acta Materialia 155 (2018) 214-221 ( abstract )
  774. Y. F. Li et al.,
    Revealing the novel fracture mechanism of the interfaces of TiB2/Fe composite from a first principles investigation,
    Acta Materialia 156 (2018) 228-244 ( abstract )
  775. Xin-Fu Gu et al.,
    On the atomic structure of γ'' phase in Mg-Zn-Gd alloy,
    Scripta Materialia 146 (2018) 64-67 ( abstract )
  776. Xin-Fu Gu, Tadashi Furuhara, Leng Chen, Ping Yang,
    Study on the planar segregation of solute atoms in Mg-Al-Gd alloy,
    Scripta Materialia 150 (2018) 45-49 ( abstract )
  777. L. Zhang, Z. X. Cheng, X. T. Wang, R. Khenata, H. Rozale,
    First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 189-196 ( abstract )
  778. Long Lin et al.,
    Electronic Structure and Magnetic Properties of V-Monodoped and (V, Al)-Codoped 4H-SiC,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 225-231 ( abstract )
  779. Liangliang Hui, Zhi-Qian Chen, Zhongjing Xie, Chunmei Li,
    Stability, Magnetism and Hardness of Iron Carbides from First-Principles Calculations,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 353-364 ( abstract )
  780. Deepa Sharma, Neena Jaggi,
    Proximity Effect of Magnesium Diboride on Single-Walled Carbon Nanotube: an Ab Initio Study,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 1035-1042 ( abstract )
  781. S. W. Fan, X. N. Huang, G. Y. Gao,
    Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 1443-1448 ( abstract )
  782. Abdelghani Khaldi, Nadir Bouarissa, Laurent Tabourot,
    First-Principles Study of Pressure Dependence of Optical Spectra of MnS,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 1643-1647 ( abstract )
  783. Feng-chun Pan et al.,
    The Electronic Structures and Ferromagnetism of Cu-Doped ZnO: the First-Principle Calculation Study,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 2103-2110 ( abstract )
  784. Yujian Huang, Tao Hong, Yong Yang,
    Theoretical Investigation of the Mechanical and Thermodynamic Properties of the Layered Yttrium Diborocarbides,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 2372-2379 ( abstract )
  785. Shaobo Chen et al.,
    Magnetism and Optical Property of Mn-Doped Monolayer CrSi2 by First-Principle Study,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 2759-2765 ( abstract )
  786. Cong Li, Kuankuan Chen, Guannan Li, Chunmei Li, Zhiqian Chen,
    Elasticity, Anisotropy and Magnetism of Anti-perovskite M3AlC (M=Ti, Fe, Sm) from First-Principle Calculations,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 2879-2887 ( abstract )
  787. Tao Yu, Maohua Lin, Bo Wu, Jintian Wang, Chi-Tay Tsai,
    Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN7 and CHN3,
    Journal of Molecular Graphics and Modelling 84 (2018) 10-17 ( abstract )
  788. Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon,
    Electron Density Response to Phonon Dynamics in MgB2: An Indicator of Superconducting Properties,
    Modeling and Numerical Simulation of Material Science 8 (2018) 21-46 ( abstract )
  789. Zhouyang Long et al.,
    Synergistic combination of graphitic C3N4 and polyoxometalate-based phase-transfer catalyst for highly efficient reductant-free aerobic hydroxylation of benzene,
    Chemical Engineering Journal 334 (2018) 873-881 ( abstract )
  790. Yanke Yua et al.,
    The remarkable promotional effect of SO2 on Pb-poisoned V2O5-WO3/TiO2 catalysts: An in-depth experimental and theoretical study,
    Chemical Engineering Journal 338 (2018) 191-201 ( abstract )
  791. Seokyoon Moon et al.,
    Distinct hydrophobic-hydrophilic dual interactions occurring in the clathrate hydrates of 3,3-dimethyl-1-butanol with help gases,
    Chemical Engineering Journal 348 (2018) 583-591 ( abstract )
  792. YongFang Rao et al.,
    Heterogeneous activation of peroxymonosulfate by LaFeO3 for diclofenac degradation: DFT-assisted mechanistic study and degradation pathways,
    Chemical Engineering Journal 352 (2018) 601-611 ( abstract )
  793. Bjarke Hogsaa et al.,
    A Novel Bioresidue to Compatibilize Sodium Montmorillonite and Linear Low Density Polyethylene,
    Industrial & Engineering Chemistry Research 57 (2018) 1213-1224 ( abstract )
  794. Emma K. Gibson et al.,
    Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain,
    Industrial & Engineering Chemistry Research 57 (2018) 7355-7362 ( abstract )
  795. Ying Huo, Xuyu Wang, Zebao Rui, Xiaoqing Yang, and Hongbing Ji,
    Identification of the Nearby Hydroxyls’ Role in Promoting HCHO Oxidation over a Pt Catalyst,
    Industrial & Engineering Chemistry Research 57 (2018) 8183-8189 ( abstract )
  796. Renqin Zhang, Emily Anderst, Kyle Groden, and Jean-Sabin McEwen,
    Modeling the Adsorption of NO and NH3 on Fe-SSZ-13 from First-Principles: A DFT Study,
    Industrial & Engineering Chemistry Research 57 (2018) 13396-13405 ( abstract )
  797. Yaling Huang, Zhoulan Yin, Zhiying Ding, Jiling Feng, Chunxia Liu,
    First-principle study on the oxidative leaching mechanism of sphalerite in Ammoniacal solution,
    Hydrometallurgy 179 (2018) 198-206 ( abstract )
  798. Xiaoqing Du, Jiao Liu, Hong Chen, and Zhao Zhang,
    Study on the Electrochemical Oxidation Desulfurization Behavior of Model Diesel on Anodic Alumina Oxide and Ceria Nanotubes,
    Energy & Fuels 32 (2018) 2612-2621 ( abstract )
  799. Zhen Wang, Jing Liu, Yingju Yang, Sen Miao, and Fenghua Shen,
    Effect of the Mechanism of H2S on Elemental Mercury Removal Using the MnO2 Sorbent during Coal Gasification,
    Energy & Fuels 32 (2018) 4453-4460 ( abstract )
  800. Feng Liu, Jing Liu, Yingju Yang, Xufeng Wang,
    A mechanistic study of CO oxidation over spinel MnFe2O4 surface during chemical-looping combustion,
    Fuel 230 (2018) 410-417 ( abstract )
  801. Zhen Zhang, Jing Liu, Yingju Yang, Fenghua Shen, Zhichao Zhang,
    Theoretical investigation of sodium capture mechanism on kaolinite surfaces,
    Fuel 234 (2018) 318-325 ( abstract )
  802. Yingju Yang, Jing Liu, Feng Liu, Zhen Wang, Junyan Ding,
    Comprehensive Hg/Br reaction chemistry over Fe2O3 surface during coal combustion,
    Combustion and Flame 196 (2018) 210-222 ( abstract )
  803. Minmin Hu et al.,
    Surface Functional Groups and Interlayer Water Determine the Electrochemical Capacitance of Ti3C2Tx MXene,
    ACS Nano 12 (2018) 3578-3586 ( abstract )
  804. Andrij Vasylenko et al.,
    Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes,
    ACS Nano 12 (2018) 6023-6031 ( abstract )
  805. Xian Zhang, Zhao Li, Qingfeng Zeng,
    First-principles calculation on the electronic structure and optical properties of Eu2+ doped γ-AlON phosphor,
    Ceramics International 44 (2018) 1461-1466 ( abstract )
  806. Yong Pan, Shuanglun Wang, Xi Zhang, Linhu Jia,
    First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides,
    Ceramics International 44 (2018) 1744-1750 ( abstract )
  807. Fancheng Meng et al.,
    Structural, vibrational, and thermodynamic properties of γ-Na2TiO3: First-principles and experimental studies,
    Ceramics International 44 (2018) 2065-2073 ( abstract )
  808. Huan He et al.,
    Synthesis and characterization of Eu3+-doped C12H18Ca3O18 phosphor,
    Ceramics International 44 (2018) 5070-5075 ( abstract )
  809. H. Sameie, A.A. Sabbagh Alvani, N. Naseri, S. Du, F. Rosei,
    First-principles study on ZnV2O6 and Zn2V2O7: Two new photoanode candidates for photoelectrochemical water oxidation,
    Ceramics International 44 (2018) 6607-6613 ( abstract )
  810. ZhengYuan He, XiaoYu Chong, YeHua Jiang, Jing Feng,
    Stability, mechanical and electronic properties of ceramic interphases in biomedical composites via first-principles calculations,
    Ceramics International 44 (2018) 9656-9663 ( abstract )
  811. Y. Pan, W.M. Guan,
    Exploring the structural stability and mechanical properties of TM5SiB2 ternary silicides,
    Ceramics International 44 (2018) 9893-9898 ( abstract )
  812. Duojin Wang et al.,
    Preparation of lanthanum zirconate films with a widely controllable La/Zr ratio by LCVD,
    Ceramics International 44 (2018) 10621-10627 ( abstract )
  813. Dan Liu, Yonghua Duan, Weizong Bao,
    Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation,
    Ceramics International 44 (2018) 11438-11447 ( abstract )
  814. Yong Pan, Ping Wang, Chun-Mei Zhang,
    Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations,
    Ceramics International 44 (2018) 12357-12362 ( abstract )
  815. Kun Liu et al.,
    Impermeability of boron nitride defect-sensitive monolayer with atomic-oxygen-healing ability,
    Ceramics International 44 (2018) 13888-13893 ( abstract )
  816. Weizong Bao, Dan Liu, Yonghua Duan,
    A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3,
    Ceramics International 44 (2018) 14053-14062 ( abstract )
  817. Yang Hong et al.,
    Structure, electricity, and bandgap modulation in Fe2O3-doped potassium sodium niobate ceramics,
    Ceramics International 44 (2018) 16069-16075 ( abstract )
  818. Hussein A. Miran et al.,
    Influence of DC magnetron sputtering reaction gas on structural and optical characteristics of Ce-oxide thin films,
    Ceramics International 44 (2018) 16450-16458 ( abstract )
  819. Le Zhang et al.,
    Preparation, band-structure and luminescence of double perovskite Ba2MgMoO6:Eu3+ orange-red phosphor for white LEDs,
    Ceramics International 44 (2018) 17305-17312 ( abstract )
  820. Yong Pan, Shuanglun Wang,
    Insight into the oxidation mechanism of MoSi2: Ab-initio calculations,
    Ceramics International 44 (2018) 19583-19589 ( abstract )
  821. Yan You, Katsumi Yoshida & Toyohiko Yano,
    First-principles study on the helium migration energies in B12X2 (X=O, Si, P, As) crystals for neutron absorber use,
    Journal of Asian Ceramic Societies 6 (2018) 139-144 ( abstract )
  822. Xiaoxian Chen, Yongzhong Zhan, Feng Han, Fuda Guo, and Chengxia Wei,
    Ternary Al-Mo-Y phase diagram and the new phase Al4Mo2Y,
    International Journal of Materials Research 109 (2018) 10-17 ( abstract )
  823. Supanan Anuchai et al.,
    Low temperature preparation of oxygen-deficient tin dioxide nanocrystals and a role of oxygen vacancy in photocatalytic activity improvement,
    Journal of Colloid and Interface Science 512 (2018) 105-114 ( abstract )
  824. Yulin Wu, Lei Zhang, Yao Liu, Yunpeng Qu,
    Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (100) surface: A density functional theory-based investigation,
    Journal of Colloid and Interface Science 522 (2018) 256-263 ( abstract )
  825. Ying Lv, Zhanglian Xu, Koji Nakane, Hisayoshi Kobayashi,
    A nanocrystalline oxygen-deficient bismuth oxide as an efficient adsorbent for effective visible-light-driven photocatalytic performance toward organic pollutant degradation,
    Journal of Colloid and Interface Science 531 (2018) 463-472 ( abstract )
  826. Yanchun Zhou, Huimin Xiang, Fuzhi Dai and Zhihai Feng,
    M2YSi (M=Rh, Ir): Theoretically predicted damage-tolerant MAX phase-like layered silicides,
    Journal of the American Ceramic Society 101 (2018) 365-375 ( abstract )
  827. Dong‐Xu Liu et al.,
    First‐principles and crystal‐field calculations of the electronic and optical properties of two novel red phosphors Rb2HfF6:Mn4+ and Cs2HfF6:Mn4+,
    Journal of the American Ceramic Society 101 (2018) 2368-2375 ( abstract )
  828. Yanchun Zhou, Huimin Xiang, Fu‐Zhi Dai, Zhihai Feng,
    Y5Si2B8: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure,
    Journal of the American Ceramic Society 101 (2018) 2459-2470 ( abstract )
  829. Yong Tao et al.,
    Fundamental principles that govern the copper doping behavior in complex clinker system,
    Journal of the American Ceramic Society 101 (2018) 2527-2536 ( abstract )
  830. Masanori Suzuki, Norimasa Umesaki, Toshihiro Okajima, Toshihiro Tanaka,
    Effect of thermal history on high‐valence chromium ion dissolution in merwinite (3CaO·MgO·2SiO2),
    Journal of the American Ceramic Society 101 (2018) 2653-2665 ( abstract )
  831. Yuchen Liu et al.,
    Theoretical investigation of anisotropic mechanical and thermal properties of ABO3 (A=Sr, Ba; B=Ti, Zr, Hf) perovskites,
    Journal of the American Ceramic Society 101 (2018) 3527-3540 ( abstract )
  832. Bo Wang et al.,
    Long persistent and photo‐stimulated luminescence in Pr3+‐doped layered perovskite phosphor for optical data storage,
    Journal of the American Ceramic Society 101 (2018) 4598-4607 ( abstract )
  833. Hailong Yuan et al.,
    Influence of phase transformation on luminescence properties of CaSiN2 with Eu doping,
    Journal of the American Ceramic Society 101 (2018) 4689-4698 ( abstract )
  834. Xingtao Chen et al.,
    Assessment of conversion efficiency of Cr4+ ions by aliovalent cation additives in Cr:YAG ceramic for edge cladding,
    Journal of the American Ceramic Society 101 (2018) 5098-5109 ( abstract )
  835. Qian Chen et al.,
    Investigation of anisotropic mechanical properties of textured KSr2Nb5O15 ceramics via ab‐initio calculation and nanoindentation,
    Journal of the American Ceramic Society 101 (2018) 5138-5150 ( abstract )
  836. Zhixiang Liu, Ping Yang,
    Optoelectronic performances on different structures of Al‐doped ZnO,
    Journal of the American Ceramic Society 101 (2018) 5615-5626 ( abstract )
  837. Fu‐Zhi Dai, Zhihai Feng, Yanchun Zhou,
    First principles investigation on mechanical and thermal properties of α‐ and β‐YAlB4 ultra‐high temperature ceramics,
    Journal of the American Ceramic Society 101 (2018) 5694-5704 ( abstract )
  838. Chunjie Wang, Weiguang Zhang, Zhibin Han, Liqun Shi,
    Behaviors of helium in Cr2AlC from first principles,
    Journal of the American Ceramic Society 101 (2018) 5771-5780 ( abstract )
  839. Joao Rocha, Filipe A. Almeida Paz, Mariana Sardo, Luis Mafra,
    Revisiting the crystal structure of dickite: X-ray diffraction, solid-state NMR, and DFT calculations study,
    American Mineralogist 103 (2018) 812-818 ( abstract )
  840. Kevin M. N. Burgess, Cory M. Widdifield, Yang Xu, Cesar Leroy and David L. Bryce,
    Structural Insights from 59Co Solid-State NMR Experiments on Organocobalt(I) Catalysts,
    ChemPhysChem 19 (2018) 227-236 ( abstract )
  841. Jian-Cai Li et al.,
    Interfacial Interactions in Monolayer and Few-Layer SnS/CH3NH3PbI3 Perovskite van der Waals Heterostructures and Their Effects on Electronic and Optical Properties,
    ChemPhysChem 19 (2018) 291-299 ( abstract )
  842. Ce Song, Jinyan Wang, Zhaoliang Meng, Fangyuan Hu, Xigao Jian,
    Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode,
    ChemPhysChem 19 (2018) 1579-1583 ( abstract )
  843. Valerie R. Seymour et al.,
    A Combined 25Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH3COO)2·nH2O (n=0,1,4),
    ChemPhysChem 19 (2018) 1722-1732 ( abstract )
  844. Neil Robinson, Christopher Robertson, Lynn F. Gladden, Stephen J. Jenkins, Carmine D'Agostino,
    Direct Correlation between Adsorption Energetics and Nuclear Spin Relaxation in a Liquid‐saturated Catalyst Material,
    ChemPhysChem 19 (2018) 2472-2479 ( abstract )
  845. Omar Allam, Colin Holmes, Zev Greenberg, Ki Chul Kim, Seung Soon Jang,
    Density Functional Theory - Machine Learning Approach to Analyze the Bandgap of Elemental Halide Perovskites and Ruddlesden‐Popper Phases,
    ChemPhysChem 19 (2018) 2559-2565 ( abstract )
  846. Hao Chen, Xuechao Li, Rundong Wan, Sharon Kao-Walter, Ying Lei,
    A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2,
    Chemical Physics 501 (2018) 60-67 ( abstract )
  847. Tao Yu, Ying-Zhe Liu, Wei-Peng Lai,
    Exploration for the stabilities of CHN7 and CN7: A theoretical study on the formation and dissociation mechanisms,
    Chemical Physics 502 (2018) 27-32 ( abstract )
  848. Kui Li et al.,
    High CO2 tolerance oxygen permeation membranes BaFe0.95-xCa0.05TixO3-δ,
    Journal of Membrane Science 550 (2018) 302-312 ( abstract )
  849. A. Kordatos, N. Kelaidis, A. Chroneos,
    Migration of sodium and lithium interstitials in anatase TiO2,
    Solid State Ionics 315 (2018) 40-43 ( abstract )
  850. Zhiqin Wen et al.,
    First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds,
    Intermetallics 92 (2018) 15-19 ( abstract )
  851. Yuexing Ma et al.,
    Influence of Fe-doping on magnetic structure and martensitic transformation in NiMnIn and NiMnSb alloys,
    Intermetallics 93 (2018) 263-268 ( abstract )
  852. Xingzhi Pang, Wenchao Yang, Jianbing Yang, Mingjun Pang, Yongzhong Zhan,
    Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study,
    Intermetallics 93 (2018) 329-337 ( abstract )
  853. Pei Liu, Xiuli Han, Dongli Sun, Zhihuan Chen, Qing Wang,
    Adhesion, stability and electronic properties of Ti2AlN(0001)/TiAl(111) coherent interface from first-principles calculation,
    Intermetallics 96 (2018) 49-57 ( abstract )
  854. Mingqing Liao et al.,
    Alloying effect on phase stability, elastic and thermodynamic properties of Nb-Ti-V-Zr high entropy alloy,
    Intermetallics 101 (2018) 152-164 ( abstract )
  855. Zhizhong Zhang, Xiaoyu Dong, Zhaohui Chen, Yunjing Shi, Qun Jing,
    Pb10V6O25: A new lead vanadate with apatite structure,
    Journal of Molecular Structure 1151 (2018) 223-229 ( abstract )
  856. Hendrik Reichelt, Henrich H. Paradies,
    Structures and anti-inflammatory properties of 4-halogenated -mofebutazones,
    Journal of Molecular Structure 1154 (2018) 204-218 ( abstract )
  857. P. Walejko, K. Paradowska, L. Szeleszczuk, S. Wojtulewski, A. Baj,
    Racemic crystals of trolox derivatives compared to their chiral counterparts: Structural studies using solid-state NMR, DFT calculations and X-ray diffraction,
    Journal of Molecular Structure 1156 (2018) 290-300 ( abstract )
  858. Siqi Zong et al.,
    Terahertz time-domain spectroscopy of l-histidine hydrochloride monohydrate,
    Journal of Molecular Structure 1157 (2018) 486-491 ( abstract )
  859. Andreas Kaltzoglou et al.,
    Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x=0, 1, 2, 3) perovskites,
    Polyhedron 140 (2018) 67-73 ( abstract )
  860. Mohamed M. Elsenety et al.,
    Synthesis, characterization and use of highly stable trimethyl sulfonium tin(IV) halide defect perovskites in dye sensitized solar cells,
    Polyhedron 150 (2018) 83-91 ( abstract )
  861. Xiaotian Wang, Weiqi Zhao, Zhenxiang Cheng, Xuefang Dai, R. Khenata,
    Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiTl: Insights from first-principles studies,
    Solid State Communications 269 (2018) 125-130 ( abstract )
  862. Youchun Wang et al.,
    First-principles study of ternary Li-Al-Te compounds under high pressure,
    Solid State Communications 270 (2018) 58-64 ( abstract )
  863. R.K. Guo et al.,
    The electronic, structural and magnetic properties of Heusler compounds ZrCrCoZ(Z=B, Al, Ga, In): A first-principles study,
    Solid State Communications 270 (2018) 111-118 ( abstract )
  864. Jiaqi Fu, Tielei Song, Xixia Liang, Guojun Zhao,
    Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study,
    Solid State Communications 272 (2018) 17-21 ( abstract )
  865. Shoujun Ding et al.,
    Experiment and density functional theory analyses of GdTaO4 single crystal,
    Solid State Communications 273 (2018) 5-10 ( abstract )
  866. Shoujun Ding et al.,
    Structure, electronic and optical properties of LaNbO4: An experimental and first-principles study,
    Solid State Communications 277 (2018) 7-12 ( abstract )
  867. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    Study on electronic and optical properties of alkali metal atoms adsorbed GaAs nanowires by first-principles calculations,
    Solid State Communications 278 (2018) 42-48 ( abstract )
  868. Alessio Palavicini, Chumin Wang,
    Ab-initio determination of porous silicon refractive index confirmed by infrared transmittance measurements of an omnidirectional multilayer reflector,
    Applied Physics B 124 (2018) 65 ( abstract )
  869. Chunmei Chen et al.,
    First principles studies on the elastic, thermodynamic properties and electronic structure of Ti15−xMoxSn compounds,
    Current Applied Physics 18 (2018) 280-288 ( abstract )
  870. Yiming Ren, Yonghong Hu, Haibo Zeng, Li Xue,
    Prediction on the physical properties of CuInS2 with various anion positions,
    Current Applied Physics 18 (2018) 304-309 ( abstract )
  871. Renhui Zhang et al.,
    Understanding the friction behavior of sulfur-terminated diamond-like carbon films under high vacuum by first-principles calculations,
    Current Applied Physics 18 (2018) 317-323 ( abstract )
  872. Haixia Li, Aiming Ji, Canyan Zhu, Ling-Feng Mao,
    Structure properties and electrical mechanisms of Si(001)/SiO2 interface with varying Si layer thickness in nano-scale transistor,
    Current Applied Physics 18 (2018) 1020-1025 ( abstract )
  873. Xin Zhang et al.,
    First principles calculation of boron diffusion in fcc-Fe,
    Current Applied Physics 18 (2018) 1108-1112 ( abstract )
  874. Renhui Zhang, Zhibin Lu, Yingchang Yang, Wei Shi,
    First-principles investigation of the monoclinic NaMnO2 cathode material for rechargeable Na-ion batteries,
    Current Applied Physics 18 (2018) 1431-1435 ( abstract )
  875. Yisimayili Tuersun et al.,
    First-principles studies on mechanical, electronic, magnetic and optical properties of new multiferroic members BiLaFe2O6 and Bi2FeMnO6: Originated from BiFeO3,
    Current Applied Physics 18 (2018) 1473-1479 ( abstract )
  876. Hongliang Liu, Xin Zhang, Yixin Xiao, Yang Wang, Jiuxing Zhang,
    The thermionic and field emission properties of single crystal PrB6 grown by floating zone method,
    Vacuum 151 (2018) 76-79 ( abstract )
  877. Yong Pan, Shuang-Lun Wang, Chun-Mei Zhang,
    Ab-initio investigation of structure and mechanical properties of PtAlTM ternary alloy,
    Vacuum 151 (2018) 205-208 ( abstract )
  878. I. Peivaste, Gh Alahyarizadeh, A. Minuchehr, M. Aghaie,
    Comparative study on mechanical properties of three different SiC polytypes (3C, 4H and 6H) under high pressure: First-principle calculations,
    Vacuum 154 (2018) 37-43 ( abstract )
  879. Yong Pan, Yuanpeng Wu,
    Insight into the thermodynamic properties of tungsten disilicides,
    Vacuum 155 (2018) 361-363 ( abstract )
  880. Yong Pan, Ming Wen,
    Ab-initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al,
    Vacuum 156 (2018) 419-426 ( abstract )
  881. Tingzhou Li et al.,
    Martensitic transformation, electronic structure and magnetism in D03-ordered Heusler Mn3Z (Z = B, Al, Ga, Ge, Sb) alloys,
    Acta Crystallographica B 74 (2018) 673-680 ( abstract )
  882. V. V. Veselovsky et al.,
    Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns,
    Acta Crystallographica C 74 (2018) 248-255 ( abstract )
  883. ElSayed M. Shalaby et al.,
    Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds,
    Zeitschrift fur Kristallographie - Crystalline Materials 233 (2018) 421-427 ( abstract )
  884. David Bohnisch, Thomas Jansen, Rainer Pottgen, Thomas Justel,
    Temperature dependent optical properties of red emitting Na3GaF6:Mn4+ as a color converter for warm white LEDs,
    Zeitschrift fur Kristallographie - Crystalline Materials 233 (2018) 489-499 ( abstract )
  885. Jian-Chao Shi et al.,
    A new disodium hafnium borate Na2Hf(BO3)2: synthesis, crystal structure, DFT calculations and luminescent properties,
    Zeitschrift fur Kristallographie - Crystalline Materials 233 (2018) 753-760 ( abstract )
  886. W. Wang et al.,
    Investigation of high-pressure planetary ices by cryo-recovery. II. High-pressure apparatus, examples and a new high-pressure phase of MgSO4.5H2O,
    Journal of Applied Crystallography 51 (2018) 692-705 ( abstract )
  887. Z.H. Liu et al.,
    Tailoring structural and magnetic properties of Mn3−xFexGa alloys towards multifunctional applications,
    IUCrJ 5 (2018) 794-800 ( abstract )
  888. Mangalika Sinha, Mohammed H. Modi, Haranath Ghosh, P. K. Yadav and R. K. Gupta,
    Influence of the core-hole effect on optical properties of magnesium oxide (MgO) near the Mg L-edge region,
    Journal of Synchrotron Radiation 25 (2018) 771-776 ( abstract )
  889. Guanshi Wang, Yuanming Lai, Chenliang Peng,
    Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study,
    Theoretical Chemistry Accounts 137 (2018) 53 ( abstract )
  890. Chijioke Nduka Peter, William Wilson Anku, Sudheesh Kumar Shukla, Penny Poomani Govender,
    Theoretical studies of the interfacial charge transfer and the effect of vdW correction on the interaction energy of non-metal doped ZnO and graphene oxide interface,
    Theoretical Chemistry Accounts 137 (2018) 75 ( abstract )
  891. Lu Xu, Li-Ming Yang, Eric Ganz,
    Mn-graphene single-atom catalyst evaluated for CO oxidation by computational screening,
    Theoretical Chemistry Accounts 137 (2018) 98 ( abstract )
  892. Ephraim Muriithi Kiarii, Krishna Kuben Govender, Messai Adenew Mamo, Penny Poomani Govender,
    A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material,
    Theoretical Chemistry Accounts 137 (2018) 136 ( abstract )
  893. M.Ya. Rudysh et al.,
    Ab initio calculations of the electronic structure and specific optical features of β-LiNH4SO4 single crystals,
    Physica B: Condensed Matter 528 (2018) 37-46 ( abstract )
  894. Rana M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran,
    Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study,
    Physica B: Condensed Matter 530 (2018) 307-311 ( abstract )
  895. M.G. Brik,
    Ab-initio studies of the electronic and optical properties of Al2O3:Ti3+ laser crystals,
    Physica B: Condensed Matter 532 (2018) 178-183 ( abstract )
  896. Ge-Xing Kong, Xiao-Juan Ma, Qi-Jun Liu, Yong Li, Zheng-Tang Liu,
    Structural stability, elastic and thermodynamic properties of Au-Cu alloys from first-principles calculations,
    Physica B: Condensed Matter 533 (2018) 58-62 ( abstract )
  897. Qingyu Hou, Dongmin Xi, Wenling Li, Xiaofang Jia, Zhenchao Xu,
    First-principles research on the optical and electrical properties and mechanisms of In-doped ZnO,
    Physica B: Condensed Matter 537 (2018) 258-266 ( abstract )
  898. Zhen Jiao, Qi-Jun Liu, Fu-Sheng Liu, Bin Tang,
    First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension,
    Physica B: Condensed Matter 538 (2018) 47-53 ( abstract )
  899. Jin Yang et al.,
    First-principles investigations of crystal structures and physical properties of jadeite under various pressures,
    Physica B: Condensed Matter 543 (2018) 32-37 ( abstract )
  900. Ye Wang et al.,
    First principles study on band structure and optical properties of N-doped CuAlO2,
    Physica B: Condensed Matter 545 (2018) 167-171 ( abstract )
  901. Mengting Liu, Wei Li, Yinzhen Wang, Qinyu He,
    Fabrication, characterization and simulation of Zn-doped PbS nanopowder,
    Physica B: Condensed Matter 545 (2018) 245-249 ( abstract )
  902. Noorhana Yahya et al.,
    MWCNT for ambient urea synthesis,
    Physica B: Condensed Matter 545 (2018) 358-369 ( abstract )
  903. Bao-Luo Yan et al.,
    Vibrational assignments and thermodynamic properties of triclinic TATB,
    Physica B: Condensed Matter 546 (2018) 1-9 ( abstract )
  904. Hongwei Shou, Mingjun Peng, Yonghua Duan, Lishi Ma, Ping Li,
    First-principles calculations of structure and electronic properties of aluminum doped by Ge, Sn and Pb,
    Physica B: Condensed Matter 547 (2018) 6-11 ( abstract )
  905. Miao Wan, Kaihua He, Hanlie Hong, Qingbo Wang, Qili Chen,
    Structure, electric, elastic and optical properties of Mn2+-doped MgAl2O4 spinel with/without an O-vacancy,
    Physica B: Condensed Matter 547 (2018) 111-119 ( abstract )
  906. Yun Zhao, Wei Li, Teng Wang, Qinyu He,
    Investigation of electronic properties of Nd doped PbS,
    Physica B: Condensed Matter 550 (2018) 311-316 ( abstract )
  907. Shengzhao Wang, Jianliang Qiao, Yuan Xu, Xinfeng Guo, Chunjuan Nan,
    First-principles study on CH3NH3PbI3 materials for perovskite solar cells,
    Physica B: Condensed Matter 550 (2018) 347-353 ( abstract )
  908. I. Gonzalez et al.,
    Effects of surface and confinement on the optical vibrational modes and dielectric function of 3C porous silicon carbide: An ab-initio study,
    Physica B: Condensed Matter 550 (2018) 420-427 ( abstract )
  909. Krzysztof Dymkowski, Stewart F. Parker, Felix Fernandez-Alonso, Sanghamitra Mukhopadhyay,
    AbINS: The modern software for INS interpretation,
    Physica B: Condensed Matter 551 (2018) 443-448 ( abstract )
  910. Haibo Xiao, Ruilong Wang, Linfang Xu, Fujun Yang, Changping Yang,
    Pressure effect of magnetic and electronic properties of Mn2PtGa Heusler alloy,
    Physics Letters A 382 (2018) 224-230 ( abstract )
  911. Xue-ke Wu, Wen-jing Chen, You-sheng Yu, Yan-lin Tang,
    The first principle study of the electronic structure of SixGe(1−x) alloy films,
    Physics Letters A 382 (2018) 3418-3422 ( abstract )
  912. Liqin Zhou, Yu Guo, Jijun Zhao,
    GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures,
    Physica E: Low-dimensional Systems and Nanostructures 95 (2018) 149-153 ( abstract )
  913. Fengjuan Guo, Jun Jia, Dongmei Dai, Hongtao Gao,
    The electronic properties and enhanced photocatalytic mechanism of TiO2 hybridized with MoS2 sheet,
    Physica E: Low-dimensional Systems and Nanostructures 97 (2018) 31-37 ( abstract )
  914. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 5-10 ( abstract )
  915. Hua Yue Mei et al.,
    Electronic and mechanic properties of trigonal boron nitride by first-principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 16-21 ( abstract )
  916. J. Zhang, X.Y. Lang, Q. Jiang,
    Density functional theory calculations for armchair stanene nanoribbons with fluorine and sulfur functionalization,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 71-77 ( abstract )
  917. Sapna Bondwal, Pallavi Debnath, Pompozhi Protasis Thankachan,
    Structural, electronic and optical properties of model silicon quantum dots: A computational study,
    Physica E: Low-dimensional Systems and Nanostructures 103 (2018) 194-200 ( abstract )
  918. Li-Bin Shi, Shuo Cao, Jiong Zhang, Xiao-Ming Xiu, Hai-Kuan Dong,
    Mechanical behaviors and electronic characteristics on two-dimensional C2N3 and C2N3H: First principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 103 (2018) 252-263 ( abstract )
  919. E.C. Corcoran, J.-L. Fleche, N. Dupin, B. Sundman, C. Gueneau,
    Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies,
    Calphad 63 (2018) 196-211 ( abstract )
  920. Lifeng Yang et al.,
    A Single‐Molecule Propyne Trap: Highly Efficient Removal of Propyne from Propylene with Anion‐Pillared Ultramicroporous Materials,
    Advanced Materials 30 (2018) 1705374 ( abstract )
  921. Ying Xie et al.,
    Room‐Temperature Ultrabroadband Photodetection with MoS2 by Electronic‐Structure Engineering Strategy,
    Advanced Materials 30 (2018) 1804858 ( abstract )
  922. Zhaolin Li et al.,
    Watermelon‐Like Structured SiOx-TiO2@C Nanocomposite as a High‐Performance Lithium‐Ion Battery Anode,
    Advanced Functional Materials 28 (2018) 1605711 ( abstract )
  923. Tang Tang et al.,
    Kinetically Controlled Coprecipitation for General Fast Synthesis of Sandwiched Metal Hydroxide Nanosheets/Graphene Composites toward Efficient Water Splitting,
    Advanced Functional Materials 28 (2018) 1704594 ( abstract )
  924. Rui Zhang et al.,
    Single‐Phase Mixed Transition Metal Carbonate Encapsulated by Graphene: Facile Synthesis and Improved Lithium Storage Properties,
    Advanced Functional Materials 28 (2018) 1705817 ( abstract )
  925. Shaowen Cao, Baojia Shen, Tong Tong, Junwei Fu, Jiaguo Yu,
    2D/2D Heterojunction of Ultrathin MXene/Bi2WO6 Nanosheets for Improved Photocatalytic CO2 Reduction,
    Advanced Functional Materials 28 (2018) 1800136 ( abstract )
  926. Chenguang Zhou et al.,
    A Facet‐Dependent Schottky‐Junction Electron Shuttle in a BiVO4{010}-Au-Cu2O Z‐Scheme Photocatalyst for Efficient Charge Separation,
    Advanced Functional Materials 28 (2018) 1801214 ( abstract )
  927. Youqi Zhu et al.,
    Scale‐Up Biomass Pathway to Cobalt Single‐Site Catalysts Anchored on N‐Doped Porous Carbon Nanobelt with Ultrahigh Surface Area,
    Advanced Functional Materials 28 (2018) 1802167 ( abstract )
  928. Chao Li et al.,
    A Novel Multiple Interface Structure with the Segregation of Dopants in Lead-Free Ferroelectric (K0.5Na0.5)NbO3 Thin Films,
    Advanced Materials Interfaces 5 (2018) 1700972 ( abstract )
  929. Kan Zhang et al.,
    Doping Cu Atoms Excel as the Functional Material to Tune the Wettability for TMeNs Hard Coating,
    Advanced Materials Interfaces 5 (2018) 1800391 ( abstract )
  930. Marta Marin-Luna, Ibon Alkorta and Jose Elguero,
    A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations,
    Magnetic Resonance in Chemistry 56 (2018) 164-171 ( abstract )
  931. Xianshun Lv et al.,
    Crystal growth, electronic structure and optical properties of Sr2Mg(BO3)2,
    Journal of Solid State Chemistry 258 (2018) 283-288 ( abstract )
  932. Ting-Ting Ruan, Wen-Wen Wang, Chun-Li Hu, Xiang Xu, Jiang-Gao Mao,
    Pb4(BO3)2(SO4) and Pb2[(BO2)(OH)](SO4): New lead(II) borate-sulfate mixed-anion compounds with two types of 3D network structures,
    Journal of Solid State Chemistry 260 (2018) 39-45 ( abstract )
  933. Shoujun Ding et al.,
    Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor,
    Journal of Solid State Chemistry 262 (2018) 87-93 ( abstract )
  934. Zhiqing Xie, Xin Su, Hanqin Ding, Hongyi Li,
    Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications,
    Journal of Solid State Chemistry 262 (2018) 313-319 ( abstract )
  935. Shoujun Ding et al.,
    Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials,
    Journal of Solid State Chemistry 263 (2018) 123-130 ( abstract )
  936. Francisco Colmenero, Vicente Timon,
    Study of the structural, vibrational and thermodynamic properties of natroxalate mineral using density functional theory,
    Journal of Solid State Chemistry 263 (2018) 131-140 ( abstract )
  937. Qiaoqiao Zhang, Qun Jing, Haiming Duan, Haibin Cao,
    The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO6 (A=Mg, Zn, Cd): A Berry-phase investigation,
    Journal of Solid State Chemistry 264 (2018) 22-28 ( abstract )
  938. Qiang Li, Lei Geng, Hong-Yan Lu, Kai Dai, Wen-Dan Cheng,
    Crystal structures and characterizations of two new selenite chlorides: 1D Ba2Zn(SeO3)2Cl2 and 2D BaZn2(SeO3)2Cl2,
    Journal of Solid State Chemistry 265 (2018) 117-122 ( abstract )
  939. Tuohetijiang Baiheti et al.,
    Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO3)∞ chain, LiMP2O6 (M = Rb, Cs): Synthesis, structure and optical properties,
    Journal of Solid State Chemistry 266 (2018) 150-154 ( abstract )
  940. J. G. Munguia-Fernandez, V. Sanchez, and C. Wang,
    Ab-initio design of realistic Fabry-Perot cavities for accurate refractive index determination of liquids and gases,
    Journal of the Optical Society of America B 35 (2018) 2368-2372 ( abstract )
  941. Xiao Dong, Xiuxiu Fang, Yongyong Wang, and Xiaohui Song,
    Raman spectra and optical properties of the chalcogen-hyperdoped silicon: a first-principles study,
    Optics Express 26 (2018) A796-A805 ( abstract )
  942. Chaochao Liu et al.,
    Investigation on the optical phase change properties of intrinsic GeSb and Ti-doped GeSb,
    Optical Materials Express 8 (2018) 936-947 ( abstract )
  943. A.M. Srivastava, H.A. Comanzo, M.G. Brik,
    Luminescence of Bi3+ in the double perovskite, La2MgTiO6,
    Optical Materials 75 (2018) 809-813 ( abstract )
  944. H. Cui, X.B. Zhang, X.F. Wang, G.Q. Wang,
    Tunable terahertz reflection spectrum based on band gaps of GaP materials excited by ultrasonic,
    Optical Materials 76 (2018) 388-392 ( abstract )
  945. Dexian Yan et al.,
    Terahertz optical properties of nonlinear optical CdSe crystals,
    Optical Materials 78 (2018) 484-489 ( abstract )
  946. P. Su, C.-G. Ma, M.G. Brik, A.M. Srivastava,
    A short review of theoretical and empirical models for characterization of optical materials doped with the transition metal and rare earth ions,
    Optical Materials 79 (2018) 129-136 ( abstract )
  947. KazukiAsami et al.,
    Development of persistent phosphor of Eu2+ doped Ba2SiO4 by Er3+ codoping based on vacuum referred binding energy diagram,
    Optical Materials 84 (2018) 436-441 ( abstract )
  948. Zhuang Ma, Jiayi Zheng, Song Wang, Lihong Gao,
    First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er),
    Optical Engineering 57 (2018) 017107 ( abstract )
  949. Shalu Zhu et al.,
    Inference comparison for microscopic properties of Ga0.37Al0.63As and macroscopic properties of (Cs, O) activation exponential-doping Ga0.37Al0.63As photocathodes with femtosecond laser,
    Optik 157 (2018) 968-975 ( abstract )
  950. Jing Guo, Li Long, Mingzhu Yang, Jing Zhao, Lei Zhou,
    Zn doping in the In0.53Ga0.47As(100)β2(2x4) surface for negative electron affinity photocathode: A first-principles research,
    Optik 158 (2018) 355-362 ( abstract )
  951. Xing Liu, Hui-Qing Fan,
    Theoretical studies on electronic structure and optical properties of Bi2WO6,
    Optik 158 (2018) 962-969 ( abstract )
  952. Haitao Chen, Xuefei Huang, Weigang Huang,
    Spectral redshift mechanism of N doped Sr2SiO4:Eu2+ phosphors,
    Optik 164 (2018) 289-296 ( abstract )
  953. Edgar Dachs, Artur Benisek, Gunther Redhammer,
    P21/c-C2/c phase transition and mixing properties of the (Li,Na)FeGe2O6 solid solution: A calorimetric and thermodynamic study,
    The Journal of Chemical Thermodynamics 120 (2018) 123-140 ( abstract )
  954. Erol Yildirim, Mine Yurtsever, Bulent Eriman and Nurseli Uyanik,
    Experimental and MD simulation study on the physical and mechanical properties of organically modified montmorillonite clay and compatibilized linear low density polyethylene nanocomposites,
    Journal of Applied Polymer Science 135 (2018) 45817 ( abstract )
  955. Ruishen Meng, Xiang Sun, Daoguo Yang, Jiading Bao, Xianping Chen,
    Two dimensional XAs (X = Si, Ge, Sn) monolayers as promising photocatalysts for water splitting hydrogen production with high carrier mobility,
    Applied Materials Today 13 (2018) 276-284 ( abstract )
  956. Dongliang Liu, Min Chen,
    Comparison of the outermost layer of MB2 (10-10) and (0001) surfaces (M=Hf, Ta): A first-principles investigation,
    Materials Today Communications 17 (2018) 474-479 ( abstract )
  957. Hongchen Du, Jinpeng Wu & Xin Cui,
    An investigation of the adducts of sulfur tetrafluoride (SF4) with BF3, AsF5, and SbF5,
    Molecular Crystals and Liquid Crystals 664 (2018) 24-37 ( abstract )
  958. Haiqing Hao, Lixia Li, Zhitao Yuan, Jiongtian Liu,
    Comparative effects of sodium silicate and citric acid on the dispersion and flotation of carbonate-bearing iron ore,
    Journal of Molecular Liquids 271 (2018) 16-23 ( abstract )
  959. Jungang Hou et al.,
    Atomically Thin Mesoporous In2O3-x/In2S3 Lateral Heterostructures Enabling Robust Broadband‐Light Photo‐Electrochemical Water Splitting,
    Advanced Energy Materials 8 (2018) 1701114 ( abstract )
  960. Yaqing Wei et al.,
    Healable Structure Triggered by Thermal/Electrochemical Force in Layered GeSe2 for High Performance Li‐Ion Batteries,
    Advanced Energy Materials 8 (2018) 1703635 ( abstract )
  961. Yuancai Ge et al.,
    Transforming Nickel Hydroxide into 3D Prussian Blue Analogue Array to Obtain Ni2P/Fe2P for Efficient Hydrogen Evolution Reaction,
    Advanced Energy Materials 8 (2018) 1800484 ( abstract )
  962. Qian Sun et al.,
    Nitrogen‐Doped Graphene‐Supported Mixed Transition‐Metal Oxide Porous Particles to Confine Polysulfides for Lithium-Sulfur Batteries,
    Advanced Energy Materials 8 (2018) 1800595 ( abstract )
  963. Bin‐Wen Liu, Chun‐Li Hu, Hui‐Yi Zeng, Xiao‐Ming Jiang, Guo‐Cong Guo,
    Strong SHG Response via High Orientation of Tetrahedral Functional Motifs in Polyselenide A2Ge4Se10 (A = Rb, Cs),
    Advanced Optical Materials 6 (2018) 1800156 ( abstract )
  964. Yuanxin Du et al.,
    Alloyed palladium-nickel hollow nanospheres with interatomic charge polarization for improved hydrolytic dehydrogenation of ammonia borane,
    International Journal of Hydrogen Energy 43 (2018) 283-292 ( abstract )
  965. Yong Pan,
    Role of S-S interlayer spacing on the hydrogen storage mechanism of MoS2,
    International Journal of Hydrogen Energy 43 (2018) 3087-3091 ( abstract )
  966. Lusheng Wang et al.,
    Influence of Ti/Hf doping on hydrogen storage performance and mechanical properties of ZrCo compounds: A first principle study,
    International Journal of Hydrogen Energy 43 (2018) 13328-13338 ( abstract )
  967. A. E. Genc, A. Akca, B. Kutlu,
    The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study,
    International Journal of Hydrogen Energy 43 (2018) 14347-14359 ( abstract )
  968. Irem O. Alp, Sezgin Aydin, Yasemin O. Ciftci,
    First-principles hydrogen adsorption properties of Li-decorated ThMoB4-type graphene,
    International Journal of Hydrogen Energy 43 (2018) 16117-16127 ( abstract )
  969. Xingyu Zhou, Shuyuan Ma, Shoulei Xu, Jin Guo, Hua Ning,
    Effects of Li on hydrogen absorption properties of Mg17Al12(110) surface: A density functional theory study,
    International Journal of Hydrogen Energy 43 (2018) 18330-18338 ( abstract )
  970. Kun Wang et al.,
    How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20,
    International Journal of Hydrogen Energy 43 (2018) 19825-19840 ( abstract )
  971. J. Zhang et al.,
    Enhanced hydrogen storage properties and mechanisms of magnesium hydride modified by transition metal dissolved magnesium oxides,
    International Journal of Hydrogen Energy 43 (2018) 21864-21873 ( abstract )
  972. Y.Pan, M.Wen,
    Noble metals enhanced catalytic activity of anatase TiO2 for hydrogen evolution reaction,
    International Journal of Hydrogen Energy 43 (2018) 22055-22063 ( abstract )
  973. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender,
    Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion,
    International Journal of Hydrogen Energy 43 (2018) 22253-22264 ( abstract )
  974. Sajid Ur Rehman et al.,
    Exploring novel phase of tin sulfide for photon/energy harvesting materials,
    Solar Energy 169 (2018) 648-657 ( abstract )
  975. Lei Zhang, Lei Xu, Qingfang Li, Jing Su, Jingfa Li,
    Double-edged sword effects of cation rotation and additive passivation on perovskite solar cell performance: an ab initio investigation,
    Solar Energy Materials and Solar Cells 186 (2018) 349-355 ( abstract )
  976. Jiping Zhao et al.,
    Synthesis and Characterization of (Ca1−xSrx)12Al14O33 Electrides,
    Crystal Research and Technology 53 (2018) 1700201 ( abstract )
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    Surface Segregation of NbAl3 Alloys by Boron Doping,
    Physica Status Solidi Rapid Research Letters 12 (2018) 1800168 ( abstract )
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    Two Novel Deep‐Ultraviolet Nonlinear Optical Crystals with Shorter Phase‐Matching Second Harmonic Generation than KBe2BO3F2: A First‐Principles Prediction,
    Physica Status Solidi Rapid Research Letters 12 (2018) 1800276 ( abstract )
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    Realizing Shallow Acceptor Levels in Delafossite CuAlO2 (11-20) Surfaces by Chalcogen Doping,
    Physica Status Solidi Rapid Research Letters 12 (2018) 1800381 ( abstract )
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    Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties,
    Physica Status Solidi B 255 (2018) 1700235 ( abstract )
  981. Said Lakel, Fatima Elhamra, Kenza Almi,
    Structural Phase Transition, Electronic, and Mechanical Properties of Beryllium Oxide: Temperature and Pressure‐Induced Effects,
    Physica Status Solidi B 255 (2018) 1700524 ( abstract )
  982. Shaobo Zhang et al.,
    Effects of Biaxial Strains and High Pressure on the Structural, Electronic, and Vibrational Properties of DC‐HgM2Te4 (M=Al, In),
    Physica Status Solidi B 255 (2018) 1700574 ( abstract )
  983. Ikram Ziti, Mohammed Reda Britel, Adel Bouajaj, Chumin Wang,
    Quantum Confinement and Surface Effects on the Itinerant Ferromagnetism in Ni and Ni-Fe Nanowire Arrays: An Ab Initio Study,
    Physica Status Solidi B 255 (2018) 1700618 ( abstract )
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    Structural Stability, Electronic, and Optical Properties of BiVO4 With Oxygen Vacancy Under Pressure,
    Physica Status Solidi B 255 (2018) 1700653 ( abstract )
  985. Sezgin Aydin, Mehmet Simsek,
    Stability and Pressure Dependent Properties of Ternary Lithium Borides of Gold and Silver,
    Physica Status Solidi B 255 (2018) 1700666 ( abstract )
  986. Yohandys A. Zulueta, Minh Tho Nguyen,
    Lithium Hexastannate: A Potential Material for Energy Storage,
    Physica Status Solidi B 255 (2018) 1700669 ( abstract )
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    Structures and Superconducting Properties of Ultra‐Hydrogen‐Rich Selenium Hydride H6Se,
    Physica Status Solidi B 255 (2018) 1800224 ( abstract )
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    First principles study of the magnetic properties and charge transfer of Ni-doped BiFeO3,
    Journal of Magnetism and Magnetic Materials 449 (2018) 10-16 ( abstract )
  989. Y.J. Zhang, Z.H. Liu, G.D. Liu, X.Q. Ma, Z.X. Cheng,
    Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Z = P, As, Sb, Bi),
    Journal of Magnetism and Magnetic Materials 449 (2018) 515-521 ( abstract )
  990. Zhaoning Ni et al.,
    Electronic structure, magnetic properties and martensitic transformation in all-d-metal Heusler alloys Zn2YMn (Y=Fe, Co, Ni, Cu),
    Journal of Magnetism and Magnetic Materials 451 (2018) 721-726 ( abstract )
  991. Zhuo Xu, Yangping Li, Zhengtang Liu, Shengzhong (Frank) Liu,
    Electronic and magnetic behaviors of B, N, and 3d transition metal substitutions in germanium carbide monolayer,
    Journal of Magnetism and Magnetic Materials 451 (2018) 799-807 ( abstract )
  992. J. J. Qi et al.,
    Electronic, magnetic and mechanical properties of (Fe,Ni)2Nb from density functional theory,
    Journal of Magnetism and Magnetic Materials 452 (2018) 219-229 ( abstract )
  993. Ramesh Paudel, Jingchuan Zhu,
    Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys,
    Journal of Magnetism and Magnetic Materials 453 (2018) 10-16 ( abstract )
  994. Yu Chen, Yongming Xing, Aifeng Jiang, Chengen Zhou, Shufeng Lu,
    Enhanced optical absorption in visible range in Mn doped AlP: A density functional theory study,
    Journal of Magnetism and Magnetic Materials 457 (2018) 13-16 ( abstract )
  995. Hualong Tao et al.,
    Structural, electronic and magnetic properties of Mn-doped and vacancy-doped 2D LiZnP,
    Journal of Magnetism and Magnetic Materials 458 (2018) 129-133 ( abstract )
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    Effect of interstitial nitrogen in Fe18Cr6Mn8 austenitic alloys from density functional theory,
    Journal of Magnetism and Magnetic Materials 463 (2018) 57-63 ( abstract )
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    Effect of Zn-doping on the phase transition and magnetic properties of Heusler alloys Ni2MnGa1−xZnx (x=0, 0.25, 0.5, 0.75 and 1),
    Journal of Magnetism and Magnetic Materials 464 (2018) 65-70 ( abstract )
  998. Zhiqin Wen, Yuhong Zhao, Hua Hou, Liwen Chen,
    First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature,
    Physics of the Solid State 60 (2018) 967-974 ( abstract )
  999. Yu Jing Dong, Yan Li Gao,
    Structural, Mechanical and Thermodynamic Properties of Cu2CoXS4 (X = Si, Ge, Sn) Studied by Density Functional Theory,
    Semiconductors 52 (2018) 414-419 ( abstract )
  1000. Lei Zhang, Qiaoyi Wang,
    First Principles Study on the Interfacial Structure and Electronic Properties of a Metal-Free Organic Dye/TiO2 Photoanode for Water Oxidation,
    Russian Journal of Physical Chemistry A 92 (2018) 1631-1635 ( abstract )
  1001. LingPing Xiao, XiaoBin Li, Li Zeng,
    High-Pressure Electronic Structure and Optical Properties of N-Doped ZnO,
    Russian Journal of Physical Chemistry A 92 (2018) 2003-2008 ( abstract )
  1002. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    Surface sensitization mechanism on negative electron affinity p-GaN nanowires,
    Superlattices and Microstructures 115 (2018) 140-153 ( abstract )
  1003. Z.P. Wang, Q.H. Fang, J.Li, B. Liu,
    First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure,
    Superlattices and Microstructures 116 (2018) 141-150 ( abstract )
  1004. Feifei Lu, Lei Liu, Sihao Xia, Yu Diao, Shu Feng,
    Electronic structure and optical properties of N vacancy and O filling on n-GaN (0001) surface,
    Superlattices and Microstructures 118 (2018) 160-169 ( abstract )
  1005. M. Zhang et al.,
    Experimental and first-principles study of defect structure of topological insulator Bi2Se3 single crystal,
    Superlattices and Microstructures 120 (2018) 48-53 ( abstract )
  1006. Gui-Fang Wang, Wei-Qing Huang, Wangyu Hu, Ping Peng, Gui-Fang Huang,
    Simultaneous dispersive and covalent monolayer MoS2/TiO2 cluster heterostructures: Insights into their enhanced photocatalytic activity,
    Superlattices and Microstructures 121 (2018) 64-74 ( abstract )
  1007. Mohammed M. Obeid, Shaker J. Edrees, Majid M. Shukur,
    Synthesis and characterization of pure and cobalt doped magnesium oxide nanoparticles: Insight from experimental and theoretical investigation,
    Superlattices and Microstructures 122 (2018) 124-139 ( abstract )
  1008. Jian Tian, Lei Liu, Yu Diao, Feifei Lu,
    A first principle research on optical properties of GaN nanowire surface adsorbed with Cs/NF3,
    Superlattices and Microstructures 122 (2018) 243-252 ( abstract )
  1009. Q.G. Jiang, J.F. Zhang, Z.M. Ao, H.J. Huang, Y.P. Wu,
    Tuneable electronic and magnetic properties of hybrid silicene/silicane nanoribbons induced by nitrogen doping,
    Thin Solid Films 653 (2018) 126-135 ( abstract )
  1010. Y. Pan, M. Wen,
    The influence of vacancy on the mechanical properties of IrAl coating: First-principles calculations,
    Thin Solid Films 664 (2018) 46-51 ( abstract )
  1011. Shuo Huang, Fuyang Tian and Levente Vitos,
    Elasticity of high-entropy alloys from ab initio theory,
    Journal of Materials Research 33 (2018) 2938-2953 ( abstract )
  1012. Yangzhen Liu et al.,
    Mechanical properties and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) compounds,
    Journal of Materials Research 33 (2018) 3665-3676 ( abstract )
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    Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material,
    Journal of Materials Research 33 (2018) 4080-4091 ( abstract )
  1014. G. Carbajal-Franco and M. F. Marquez-Quintana,
    DFT Path Towards the Characterization of the SnO2-CH4 Gas Sensing Reactions,
    MRS Advances 2 (2018) 3925-3931 ( abstract )
  1015. M.M Malebati, P.E. Ngoepe and H.R. Chauke,
    The effect of Co and Sn on Zr-Nb alloys for high temperature application,
    MRS Advances 3 (2018) 2151-2158 ( abstract )
  1016. Junhui Sun et al.,
    How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?
    Tribology Letters 66 (2018) 21 ( abstract )
  1017. Renhui Zhang, Juan Zhao, Jibin Pu, Zhibin Lu,
    First-Principles Investigation on the Tribological Properties of h-BN Bilayer Under Variable Load,
    Tribology Letters 66 (2018) 124 ( abstract )
  1018. Fabio Lacerda Resende e Silva et al.,
    Polarized Raman, FTIR, and DFT study of Na2Ti3O7 microcrystals,
    Journal of Raman Spectroscopy 49 (2018) 538-548 ( abstract )
  1019. Y.V. Gerasimova et al.,
    Raman scattering and phase transitions in (NH4)3TiF7,
    Journal of Raman Spectroscopy 49 (2018) 1230-1235 ( abstract )
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    In‐situ high‐temperature Raman spectroscopic studies of the vibrational characteristics and microstructure evolution of sodium tungstate dihydrate crystal during heating and melting,
    Journal of Raman Spectroscopy 49 (2018) 1693-1705 ( abstract )
  1021. Volodymyr O. Yukhymchuk et al.,
    Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl4HgI6, Tl4HgBr6, and TlHgCl3,
    Journal of Raman Spectroscopy 49 (2018) 1840-1848 ( abstract )
  1022. Jose A. Alarco, Mahboobeh Shahbazi, Peter C. Talbot, Ian D.R. Mackinnon,
    Spectroscopy of metal hexaborides: Phonon dispersion models,
    Journal of Raman Spectroscopy 49 (2018) 1985-1998 ( abstract )
  1023. Joanna Hetmanczyk, Lukasz Hetmanczyk,
    Vibrational and reorientational dynamics and thermal properties in [Mg(H2O)4](ReO4)2 supported by periodic DFT study,
    Vibrational Spectroscopy 94 (2018) 49-60 ( abstract )
  1024. H. Sameie et al.,
    Photocatalytic Activity of ZnV2O6/Reduced Graphene Oxide Nanocomposite: From Theory to Experiment,
    Journal of The Electrochemical Society 165 (2018) H353-H359 ( abstract )
  1025. Hung-Hsiao Liu, Kan-Lin Hsueh, Che-Wun Hong,
    DFT analysis on the Pt with nano-carbon frames for low temperature fuel cell applications,
    Electrochimica Acta 259 (2018) 598-605 ( abstract )
  1026. Fang Zheng et al.,
    Cobalt-doped molybdenum disulfide in-situ grown on graphite paper with excellent electrocatalytic activity for triiodide evolution,
    Electrochimica Acta 263 (2018) 328-337 ( abstract )
  1027. Jingfa Li, Wenjin Xu, Cong Guo, Min Li, Lei Zhang,
    Effect of Ni content in NixMn1-xCO3 (x = 0, 0.20, 0.25, 0.33) submicrospheres on the performances of rechargeable lithium ion batteries,
    Electrochimica Acta 276 (2018) 333-342 ( abstract )
  1028. Tianran Zhang, Nguk Neng Tham, Zhaolin Liu, Adrian Fisher, Jim Yang Lee,
    Promotion of the bifunctional electrocatalytic oxygen activity of manganese oxides with dual-affinity phosphate,
    Electrochimica Acta 277 (2018) 143-150 ( abstract )
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    Computational and experimental understanding of Al-doped Na3V2-xAlx(PO4)3 cathode material for sodium ion batteries: Electronic structure, ion dynamics and electrochemical properties,
    Electrochimica Acta 282 (2018) 510-519 ( abstract )
  1030. Shuai Wang, Xiang Xiao, Yanping Zhou, Chaopeng Fu, Shuqiang Jiao,
    A high-performance dual-ion cell utilizing Si nanosphere@graphene anode,
    Electrochimica Acta 282 (2018) 946-954 ( abstract )
  1031. Xin Yang et al.,
    Molybdenum-based double perovskites A2CrMoO6−δ (A = Ca, Sr, Ba) as anode materials for solid oxide fuel cells,
    Electrochimica Acta 290 (2018) 440-450 ( abstract )
  1032. Lulu Zhang et al.,
    Fe3C Nanorods Encapsulated in N-Doped Carbon Nanotubes as Active Electrocatalysts for Hydrogen Evolution Reaction,
    Electrocatalysis 9 (2018) 264-270 ( abstract )
  1033. Zhong Ma et al.,
    Reaction mechanism for oxygen evolution on RuO2, IrO2, and RuO2@IrO2 core-shell nanocatalysts,
    Journal of Electroanalytical Chemistry 819 (2018) 296-305 ( abstract )
  1034. Shaumik Ray, Jyotirmayee Dash, Nirmala Devi, Saptarshi Sasmal, Bala Pesala,
    Comparative Study of Hydration Kinetics of Cement and Tricalcium Silicate Using Terahertz Spectroscopy and Density Functional Theory Simulations,
    Journal of Infrared, Millimeter, and Terahertz Waves 39 (2018) 651-666 ( abstract )
  1035. Rabilah Gilani, Sajid Ur Rehman, Faheem K. Butt, Bakhtiar Ul Haq, F. Aleem,
    Elucidating the First-Principles Calculations of SnO2 Within DFT Framework and Beyond: A Library for Optimization of Various Pseudopotentials,
    Silicon 10 (2018) 2317-2328 ( abstract )
  1036. T. Jansen et al.,
    Narrow Band Deep Red Photoluminescence of Y2Mg3Ge3O12:Mn4+,Li+ Inverse Garnet for High Power Phosphor Converted LEDs,
    ECS Journal of Solid State Science and Technology 7 (2018) R3086-R3092 ( abstract )
  1037. Hironori Nishihara, Tsuyoshi Maeda and Takahiro Wada,
    First-principles study of defect formation in a photovoltaic semiconductor Cu2ZnGeSe4,
    Japanese Journal of Applied Physics 57 (2018) 02CE06 ( abstract )
  1038. Yan You, Katsumi Yoshida and Toyohiko Yano,
    First-principles investigation of neutron-irradiation-induced point defects in B4C, a neutron absorber for sodium-cooled fast nuclear reactors,
    Japanese Journal of Applied Physics 57 (2018) 055801 ( abstract )
  1039. Noritake Isomura, Satoru Kosaka, Keita Kataoka, Yukihiko Watanabe and Yasuji Kimoto,
    X-ray absorption spectroscopy study on SiC-side interface structure of SiO2-SiC formed by thermal oxidation in dry oxygen,
    Japanese Journal of Applied Physics 57 (2018) 060308 ( abstract )
  1040. Shi-Ping Wang, Xu-Yan Xue, Cai-Zhuang Wang and Wen-Cai Lu,
    A stable C2/m phase of H2S at 150-175 GPa,
    Japanese Journal of Applied Physics 57 (2018) 083101 ( abstract )
  1041. Nobuko Onozawa-Komatsuzaki et al.,
    Effect of aromatic nitrogen heterocycle treatment on the performance of perovskite solar cells,
    Japanese Journal of Applied Physics 57 (2018) 08RE08 ( abstract )
  1042. Tomohiro Suzuki et al.,
    Selective Adsorption of Toluene on Perovskite-type Oxide,
    Journal of the Japan Petroleum Institute 61 (2018) 272-281 ( abstract )
  1043. Anton Tamtogl et al.,
    Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite,
    Carbon 126 (2018) 23-30 ( abstract )
  1044. Xiaosheng Song et al.,
    Rationally-designed configuration of directly-coated Ni3S2/Ni electrode by RGO providing superior sodium storage,
    Carbon 133 (2018) 14-22 ( abstract )
  1045. Eliezer Fernando Oliveira, Pedro Alves da Silva Autreto, Cristiano Francisco Woellner, Douglas Soares Galvao,
    On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation,
    Carbon 139 (2018) 782-788 ( abstract )
  1046. Kimal Chandula Wasalathilake, Godwin A. Ayoko, Cheng Yan,
    Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation,
    Carbon 140 (2018) 276-285 ( abstract )
  1047. Y. R. Than et al.,
    Modelling and experimental analysis of the effect of solute iron in thermally grown Zircaloy-4 oxides,
    Journal of Nuclear Materials 509 (2018) 114-123 ( abstract )
  1048. A. Kenich, M.R. Wenman, R.W. Grimes,
    Iodine defect energies and equilibria in ZrO2,
    Journal of Nuclear Materials 511 (2018) 390-395 ( abstract )
  1049. Qiang Zhao, Zheng Zhang and Xiaoping Ouyang,
    A Density Functional Theory Study on the Diffusion of Fission Gas Atoms in Uranium Dioxide,
    Journal of Nuclear Engineering and Radiation Science 4 (2018) 034503 ( abstract )
  1050. Abil E. Aliev, Albert P. Bartok, Jonathan R. Yates,
    Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra,
    Solid State Nuclear Magnetic Resonance 89 (2018) 1-10 ( abstract )
  1051. Otto E.O. Zeman, Constantin Hoch, Rupert Hochleitner, Thomas Brauniger,
    NMR interaction tensors of 51V and 207Pb in vanadinite, Pb5(VO4)3Cl, determined from DFT calculations and single-crystal NMR measurements, using only one general rotation axis,
    Solid State Nuclear Magnetic Resonance 89 (2018) 11-20 ( abstract )
  1052. J. Beerwerth et al.,
    Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy,
    Journal of Magnetic Resonance 288 (2018) 84-94 ( abstract )
  1053. S.S. Kocher et al.,
    Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations,
    Journal of Magnetic Resonance 297 (2018) 33-41 ( abstract )
  1054. A. D. Fortes, K. S. Knight, A. S. Gibbs, I. G. Wood,
    Crystal structures of NiSO4·9H2O and NiSO4·8H2O: magnetic properties, stability with respect to morenosite (NiSO4·7H2O), the solid-solution series (MgxNi1−x)SO4·9H2O,
    Physics and Chemistry of Minerals 45 (2018) 695-712 ( abstract )
  1055. Qinbo Cao, Xiumin Chen, Qicheng Feng, Shuming Wen,
    Activation mechanism of lead ion in the flotation of stibnite,
    Minerals Engineering 119 (2018) 173-182 ( abstract )
  1056. Renji Zheng et al.,
    Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation,
    Minerals Engineering 124 (2018) 77-85 ( abstract )
  1057. Kefeng Xie, Qiangqiang Jia, Yizhe Wang, Wenxue Zhang and Jingcheng Xu,
    The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations,
    Materials 11 (2018) 179 ( abstract )
  1058. Xun Hou, Zhongjing Xie, Chunmei Li, Guannan Li and Zhiqian Chen,
    Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne,
    Materials 11 (2018) 188 ( abstract )
  1059. Sahar Ramin Gul, Matiullah Khan, Zeng Yi and Bo Wu,
    DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2,
    Materials 11 (2018) 313 ( abstract )
  1060. Chenxi Han, Changchun Chai, Qingyang Fan, Jionghao Yang and Yintang Yang,
    Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4,
    Materials 11 (2018) 397 ( abstract )
  1061. Marcin Mazdziarz, Adam Mrozek, Waclaw Kus and Tadeusz Burczynski,
    Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope,
    Materials 11 (2018) 432 ( abstract )
  1062. Huayue Mei et al.,
    Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13),
    Materials 11 (2018) 449 ( abstract )
  1063. Stavros-Richard G. Christopoulos et al.,
    The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective,
    Materials 11 (2018) 612 ( abstract )
  1064. Xinhai Yu, Zhenyang Ma, Suriguge and Peng Wang,
    Theoretical Investigations of the Hexagonal Germanium Carbonitride,
    Materials 11 (2018) 655 ( abstract )
  1065. Wei Zhang, Changchun Chai, Yanxing Song, Qingyang Fan and Yintang Yang,
    Structural, Mechanical, Anisotropic, and Thermal Properties of AlAs in oC12 and hP6 Phases under Pressure,
    Materials 11 (2018) 740 ( abstract )
  1066. Yilin Han et al.,
    Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study,
    Materials 11 (2018) 797 ( abstract )
  1067. Jinzhong Tian, Yuhong Zhao, Hua Hou and Bing Wang,
    The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study,
    Materials 11 (2018) 1471 ( abstract )
  1068. Yingfeng Li et al.,
    Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations,
    Materials 11 (2018) 1809 ( abstract )
  1069. Nan Ma, Jinglin You, Liming Lu, Jian Wang and Songming Wan,
    Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States,
    Materials 11 (2018) 1846 ( abstract )
  1070. Tie Yang, Liyu Hao, Rabah Khenata and Xiaotian Wang,
    Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study,
    Materials 11 (2018) 2018 ( abstract )
  1071. Changchang Pan, Yuhong Chen, Meiling Zhang, Lihua Yuan and Cairong Zhang,
    Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion,
    Materials 11 (2018) 2347 ( abstract )
  1072. Kai Zhang et al.,
    DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV,
    Molecules 23 (2018) 1781 ( abstract )
  1073. Lu Jiang et al.,
    Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method,
    Molecules 23 (2018) 2780 ( abstract )
  1074. Shuli Tang et al.,
    First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound,
    Crystals 8 (2018) 93 ( abstract )
  1075. Xiaowen Wu, Xiaofeng Gu, Hui Pan, Yi Hu and Kui Wu,
    Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe5,
    Crystals 8 (2018) 165 ( abstract )
  1076. Xinghe Luan et al.,
    The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations,
    Crystals 8 (2018) 307 ( abstract )
  1077. Jiri Czernek, Martina Urbanova and Jiri Brus,
    NMR Crystallography of the Polymorphs of Metergoline,
    Crystals 8 (2018) 378 ( abstract )
  1078. Qiaoling Chen, Min Luo, and Chensheng Lin,
    Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response,
    Crystals 8 (2018) 381 ( abstract )
  1079. Hongbo Qin et al.,
    Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals,
    Crystals 8 (2018) 428 ( abstract )
  1080. Tie Yang, Jieting Cao and Xiaotian Wang,
    Structural, Electronic, Magnetic, Mechanic and Thermodynamic Properties of the Inverse Heusler Alloy Ti2NiIn Under Pressure,
    Crystals 8 (2018) 429 ( abstract )
  1081. M. H. Yang, J. H. Li, B. X. Liu and J. B. Liu,
    Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films,
    Metals 8 (2018) 129 ( abstract )
  1082. Kun Zhang et al.,
    Designing a New Ni-Mn-Sn Ferromagnetic Shape Memory Alloy with Excellent Performance by Cu Addition,
    Metals 8 (2018) 152 ( abstract )
  1083. Xianchen Wang, Qin Zhang, Xianbo Li, Junjian Ye and Longjiang Li,
    Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study,
    Minerals 8 (2018) 58 ( abstract )
  1084. Alain Jacquet, Dawn L. Geatches, Stewart J. Clark and H. Christopher Greenwell,
    Understanding Cationic Polymer Adsorption on Mineral Surfaces: Kaolinite in Cement Aggregates,
    Minerals 8 (2018) 130 ( abstract )
  1085. Xingfu Zheng et al.,
    Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface,
    Minerals 8 (2018) 366 ( abstract )
  1086. Xianhai Li, Qin Zhang, Jun Xie and Zhihui Shen,
    [Au(CN)2]-Adsorption on a Graphite (0001) Surface: A First Principles Study,
    Minerals 8 (2018) 425 ( abstract )
  1087. Qing-Lu Liu, Zong-Yan Zhao, Jian-Hong Yi and Zi-Yang Zhang,
    A High-Throughput Study of the Electronic Structure and Physical Properties of Short-Period (GaAs)m(AlAs)n (m, n ≤ 10) Superlattices Based on Density Functional Theory Calculations,
    Nanomaterials 8 (2018) 709 ( abstract )
  1088. Zongbin Chen, Habib Rozale, Yongchun Gao and Heju Xu,
    Strain Control of the Tunable Physical Nature of a Newly Designed Quaternary Spintronic Heusler Compound ScFeRhP,
    Applied Sciences 8 (2018) 1581 ( abstract )
  1089. Shaobo Chen et al.,
    Electronic and Magnetic Properties of Bulk and Monolayer CrSi2: A First-Principle Study,
    Applied Sciences 8 (2018) 1885 ( abstract )
  1090. Francisco Colmenero,
    Revealing Rutherfordine Mineral as an Auxetic Material,
    Applied Sciences 8 (2018) 2281 ( abstract )
  1091. Liefeng Feng, Jiannan Ma, Yue Yang, Tingting Lin and Liying Wang,
    The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study,
    Applied Sciences 8 (2018) 2370 ( abstract )
  1092. David Bohnisch, Juri Rosenboom, Thomas Jansen and Thomas Justel,
    Gd3Li3Te2O12:U6+,Eu3+: A Tunable Red Emitting Garnet Showing Efficient U6+ to Eu3+ Energy Transfer at Room Temperature,
    Inorganics 6 (2018) 84 ( abstract )
  1093. Yu Yu et al.,
    A Fast Response−Recovery 3D Graphene Foam Humidity Sensor for User Interaction,
    Sensors 18 (2018) 4337 ( abstract )
  1094. Yong Tao et al.,
    Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study,
    Cement and Concrete Research 109 (2018) 19-29 ( abstract )
  1095. Panpan Li, Zhaoyu Jin, Dan Xiao,
    Three-dimensional nanotube-array anode enables a flexible Ni/Zn fibrous battery to ultrafast charge and discharge in seconds,
    Energy Storage Materials 12 (2018) 232-240 ( abstract )
  1096. Zhaoyu Jin, Panpan Li, Yong Jin, Dan Xiao,
    Superficial-defect engineered nickel/iron oxide nanocrystals enable high-efficient flexible fiber battery,
    Energy Storage Materials 13 (2018) 160-167 ( abstract )
  1097. Enamul Haque, M. Anwar Hossain,
    Structural, elastic, optoelectronic and transport calculations of Sr3SnO under pressure,
    Materials Science in Semiconductor Processing 83 (2018) 192-200 ( abstract )
  1098. Noorhana Yahya,
    Gas Adsorption and Urea Formation Using Magnetically Induced Environment,
    Green Urea (2018) 23-60 ( abstract )
  1099. Utsab Guharoy, Estelle Le Sache, Qiong Cai, Tomas Ramirez Reina, Sai Gu,
    Understanding the role of Ni-Sn interaction to design highly effective CO2 conversion catalysts for dry reforming of methane,
    Journal of CO2 Utilization 27 (2018) 1-10 ( abstract )
  1100. Rajkumar Yadav et al.,
    Plasmonic gold deposited on mesoporous TixSi1−xO2 with isolated silica in lattice: An excellent photocatalyst for photocatalytic conversion of CO2 into methanol under visible light irradiation,
    Journal of CO2 Utilization 27 (2018) 11-21 ( abstract )
  1101. Peng Yang, Lunbo Duan, Hongjian Tang, Tianyi Cai, Zhao Sun,
    Explaining steam‐enhanced carbonation of CaO based on first principles,
    Greenhouse Gases-Science and Technology 8 (2018) 1110-1123 ( abstract )
  1102. Jing Han, Yanfei Wang, Rongjun Liu, Di Jiang,
    Study on water vapor corrosion resistance of rare earth monosilicates RE2SiO5 (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations,
    Heliyon 4 (2018) 857 ( abstract )
  1103. Yong Pan, Chang-Shuai Shi,
    Influence of Alloying Elements on the Mechanical Properties of PtAl2 from First-Principles Calculations,
    JOM 70 (2018) 2463-2467 ( abstract )
  1104. Guangpeng Yang et al.,
    Different copper species as active sites for NH3-SCR reaction over Cu-SAPO-34 catalyst and reaction pathways: A periodic DFT study,
    Microporous and Mesoporous Materials 266 (2018) 223-231 ( abstract )
  1105. R J Pelaez et al.,
    Plasma generation and processing of interstellar carbonaceous dust analogs,
    Plasma Sources Science and Technology 27 (2018) 035007 ( abstract )
  1106. Xinyang Wang et al.,
    The adsorption mechanism of calcium ion on quartz (101) surface: A DFT study,
    Powder Technology 329 (2018) 158-166 ( abstract )
  1107. Zhenyuan Jia et al.,
    Electronic Structures and Optical Properties of Cubic Sr2CaMoO6 and Sr2CaWO6 from the First Principles Calculations,
    Journal of Nanoelectronics and Optoelectronics 13 (2018) 540-545 ( abstract )
  1108. Yu-Xing Li et al.,
    Study on Thermodynamics and Mechanical Properties of Ni-X (X = Al, Ti, Si) Compounds Under Different Pressures and Temperatures by First-Principles,
    Science of Advanced Materials 10 (2018) 1680-1690 ( abstract )
  1109. Tang Tianyu and Zhang Jingquan,
    Study on Band Structure and Spectrum of MgxZn1-xO Based on First Principles,
    Journal of Nanoelectronics and Optoelectronics 13 (2018) 646-652 ( abstract )
  1110. Yueqin Wang, Yin Liu, Qian Zhai, Mingxu Zhang,
    Effect of doping concentration on electronic, magnetic and optical properties of (Fe, Mn) co-doped SrTiO3: A first-principles study,
    Optoelectronics and Advanced Materials-Rapid Communications 12 (2018) 579-583 ( article )
  1111. Lei Li, Wenshi Li, Jian-Feng Yang, Ling-Feng Mao,
    The impact of the location of Cu substitutions and electric field on visible light absorption in defective titanium dioxide: ab initio calculations,
    Journal of Optoelectronics and Advanced Materials 20 (2018) 56-60 ( abstract )
  1112. Aydar Rakhmatullin et al.,
    Solid state NMR and XPS of ternary fluorido-zirconates of various coordination modes,
    Journal of Fluorine Chemistry 208 (2018) 24-35 ( abstract )
  1113. Zhan-Chao Wu, Li-Na Yang, Jie Liu, Zhi-Ming Zhang, Zhen-Jiang Li,
    Luminescent properties of Eu2+ in BaCdP2O7: Eu2+ phosphor: Experimental and theoretical analysis,
    Dyes and Pigments 149 (2018) 158-166 ( abstract )
  1114. Weiyi Zhang, Jiajia Wu, Yaping Wen, Wenpeng Wu, Li Wang,
    First principles study on interface between dual-channel anchorable organic dyes and TiO2 for dye-sensitized solar cells,
    Dyes and Pigments 149 (2018) 908-914 ( abstract )
  1115. Yanshen Li et al.,
    Controllable synthesis and morphology-dependent photoluminescence properties of well-defined one-dimensional Zn2GeO4:Mn2+ nanostructures,
    Dyes and Pigments 150 (2018) 267-274 ( abstract )
  1116. Weiguang Ran et al.,
    Crystal structure, electronic structure and photoluminescence properties of KLaMgWO6:Eu3+ phosphors,
    Journal of Luminescence 197 (2018) 270-276 ( abstract )
  1117. Jingheng Nie, Hui Gao, Xi Li, Shimin Liu,
    Upconversion luminescence properties of different Fluoride matrix materials NaREF4 (RE: Gd, Lu, Y) doped with Er3+/Yb3+s,
    Journal of Luminescence 204 (2018) 333-340 ( abstract )
  1118. Wenjun Wang, Yu Pan, Wenying Zhang, Xiaoguang Liu, Ling Li,
    The size effect to O2−-Ce4+ charge transfer emission and band gap structure of Sr2CeO4,
    Luminescence 33 (2018) 907-912 ( abstract )
  1119. Z. Lv et al.,
    Effects of interstitial atoms (N/O) in bcc Fe from first-principle calculations,
    Fusion Engineering and Design 137 (2018) 22-29 ( abstract )
  1120. Liqiang Ai, Yusi Zhou, Haishen Huang, Yongjun Lv, Min Chen,
    A reactive force field molecular dynamics simulation of nickel oxidation in supercritical water,
    The Journal of Supercritical Fluids 133 (2018) 421-428 ( abstract )
  1121. Ignacio Sainz-Diaz, Misaela Francisco-Marquez, Catalina Soriano-Correa,
    Polymorphism, Intermolecular Interactions, and Spectroscopic Properties in Crystal Structures of Sulfonamides,
    Journal of Pharmaceutical Sciences 107 (2018) 273-285 ( abstract )
  1122. Nawin Pudasaini, Christian R. Parker, Stefan U. Hagen, Andrew D. Bond, Jukka Rantanen,
    Role of Solvent Selection on Crystal Habit of 5-Aminosalicylic Acid—Combined Experimental and Computational Approach,
    Journal of Pharmaceutical Sciences 107 (2018) 1112-1121 ( abstract )
  1123. Debora Zanolla et al.,
    A new soluble and bioactive polymorph of praziquantel,
    European Journal of Pharmaceutics and Biopharmaceutics 127 (2018) 19-28 ( abstract )
  1124. Abbe Haser, Tu Cao, Joseph W. Lubach, and Feng Zhang,
    In Situ Salt Formation during Melt Extrusion for Improved Chemical Stability and Dissolution Performance of a Meloxicam-Copovidone Amorphous Solid Dispersion,
    Molecular Pharmaceutics 15 (2018) 1226-1237 ( abstract )
  1125. Sten O. Nilsson Lill et al.,
    Elucidating an Amorphous Form Stabilization Mechanism for Tenapanor Hydrochloride: Crystal Structure Analysis Using X-ray Diffraction, NMR Crystallography, and Molecular Modeling,
    Molecular Pharmaceutics 15 (2018) 1476-1487 ( abstract )
  1126. Karol P. Nartowski, Diksha Malhotra, Lucy E. Hawarden, Laszlo Fabian, and Yaroslav Z. Khimyak,
    Nanocrystallization of Rare Tolbutamide Form V in Mesoporous MCM-41 Silica,
    Molecular Pharmaceutics 15 (2018) 4926-4932 ( abstract )
  1127. Paroma Chakravarty, Antonio G. DiPasquale, Andreas Stumpf, Joseph W. Lubach, and Karthik Nagapudi,
    Understanding Phase Behavior of Nearly Energetically Equivalent Polymorphs To Achieve Controlled Crystallization for a Nav1.7 Pain Inhibitor Compound,
    Molecular Pharmaceutics 15 (2018) 5072-5080 ( abstract )
  1128. Catarina F. Araujo et al.,
    Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains,
    Macromolecules 51 (2018) 3515-3526 ( abstract )
  1129. Jiri Brus et al.,
    Efficient Strategy for Determining the Atomic-Resolution Structure of Micro- and Nanocrystalline Solids within Polymeric Microbeads: Domain-Edited NMR Crystallography,
    Macromolecules 51 (2018) 5364-5374 ( abstract )
  1130. Ester Verde-Sesto et al.,
    DNP NMR Studies of Crystalline Polymer Domains by Copolymerization with Nitroxide Radical Monomers,
    Macromolecules 51 (2018) 8046-8053 ( abstract )
  1131. Babak Abbaszadeh Asl et al.,
    Probing the interaction of zero valent iron nanoparticles with blood system by biophysical, docking, cellular, and molecular studies,
    International Journal of Biological Macromolecules 109 (2018) 639-650 ( abstract )
  1132. C. Araujo et al.,
    Hydrogen Bond Dynamics of Cellulose through Inelastic Neutron Scattering Spectroscopy,
    Biomacromolecules 19 (2018) 1305-1313 ( abstract )
  1133. Yen H. Nguyen et al.,
    Open-Resonance-Assisted Hydrogen Bonds and Competing Quasiaromaticity,
    The Journal of Organic Chemistry 83 (2018) 9850-9857 ( abstract )
  1134. Ido Azuri et al.,
    Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles,
    Beilstein Journal of Organic Chemistry 14 (2018) 381-388 ( abstract )
  1135. Chenhong Xu, Suqin Zhou, Jing Chen, Yuxiang Wang, Lei He,
    Adsorption mechanism of CO molecule on Al(111) surface: periodic DFT investigation,
    Canadian Journal of Chemistry 96 (2018) 993-999 ( abstract )
  1136. Ningbo Liao, Hongming Zhou, Beirong Zheng, Wei Xue,
    Silicon Oxycarbide-Derived Carbon as Potential NO2 Gas Sensor: A First Principles’ Study,
    IEEE Electron Device Letters 39 (2018) 1760-1763 ( abstract )
  1137. Jia Fu, Siham Kamali-Bernard, Fabrice Bernard, Marilyne Cornen,
    Comparison of mechanical properties of C-S-H and portlandite between nano-indentation experiments and a modeling approach using various simulation techniques,
    Composites Part B: Engineering 151 (2018) 127-138 ( abstract )
  1138. Yingju Yang, Jing Liu, Feng Liu, Zhen Wang, Sen Miao,
    Molecular-level insights into mercury removal mechanism by pyrite,
    Journal of Hazardous Materials 344 (2018) 104-112 ( abstract )
  1139. Guifa Li et al.,
    Research on the removal mechanism of antimony on α-MnO2 nanorod in aqueous solution: DFT+U method,
    Journal of Hazardous Materials 354 (2018) 8-16 ( abstract )
  1140. Yu Huang et al.,
    Biocompatible FeOOH-Carbon quantum dots nanocomposites for gaseous NOx removal under visible light: Improved charge separation and High selectivity,
    Journal of Hazardous Materials 354 (2018) 54-62 ( abstract )
  1141. Yanchun Zhou, Huimin Xiang, Fu-Zhi Dai, Zhihai Feng,
    Cr5Si3B and Hf5Si3B: New MAB phases with anisotropic electrical, mechanical properties and damage tolerance,
    Journal of Materials Science & Technology 34 (2018) 1441-1448 ( abstract )
  1142. Qun Luo, Kang Li, Qiani Li,
    Thermodynamic investigation of phase equilibria in Al-Si-V system,
    Journal of Materials Science & Technology 34 (2018) 1592-1601 ( abstract )
  1143. Guoliang Liu, Demin Chen, Yuanming Wang, Ke Yang,
    Experimental and computational investigations of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1.0) tritium-storage alloys,
    Journal of Materials Science & Technology 34 (2018) 1699-1712 ( abstract )
  1144. Haiming Zhang, Huimin Xiang, Fu-zhi Dai, Zhili Zhang, Yanchun Zhou,
    First demonstration of possible two-dimensional MBene CrB derived from MAB phase Cr2AlB2,
    Journal of Materials Science & Technology 34 (2018) 2022-2026 ( abstract )
  1145. Zongying Han, Zhibin Yang, Minfang Han,
    Cell-protecting regeneration from anode carbon deposition using in situ produced oxygen and steam: A combined experimental and theoretical study,
    Journal of Materials Science & Technology 34 (2018) 2375-2383 ( abstract )
  1146. Zhen Yao and Karsten Reuter,
    First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2,
    ChemCatChem 10 (2018) 465-469 ( abstract )
  1147. Jingxiang Low, Liuyang Zhang, Tong Tong, Baojia Shen, Jiaguo Yu,
    TiO2/MXene Ti3C2 composite with excellent photocatalytic CO2 reduction activity,
    Journal of Catalysis 361 (2018) 255-266 ( abstract )
  1148. Chuan‐Hui Zhang, Bao Chen, Dong‐Bai Sun,
    A DFT study of H2O dissociation on metal‐precovered Fe (100) surface,
    Surface and Interface Analysis 50 (2018) 420-429 ( abstract )
  1149. Kesheng Shen, Hai Lu, Xianzhou Zhang, Zhaoyong Jiao,
    Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4,
    Results in Physics 9 (2018) 49-54 ( abstract )
  1150. A. Tanto et al.,
    Prediction study of structural, elastic and electronic properties of FeMP (M=Ti, Zr, Hf) compounds,
    Results in Physics 9 (2018) 763-770 ( abstract )
  1151. Yilin Han, R. Khenata, Tingzhou Li, Liying Wang, Xiaotian Wang,
    Search for a new member of parabolic-like spin-gapless semiconductors: The case of diamond-like quaternary compound CuMn2InSe4,
    Results in Physics 10 (2018) 301-303 ( abstract )
  1152. F. Sultana et al.,
    First principles study of M2InC (M=Zr, Hf and Ta) MAX phases: The effect of M atomic species,
    Results in Physics 11 (2018) 869-876 ( abstract )
  1153. Yilin Han et al.,
    All-d-metal equiatomic quaternary Heusler hypothetical alloys ZnCdTMn (T = Fe, Ru, Os, Rh, Ir, Ni, Pd, Pt): A first-principle investigation of electronic structures, magnetism, and possible martensitic transformations,
    Results in Physics 11 (2018) 1134-1141 ( abstract )
  1154. V. L. Vinograd,
    Thermodynamics of the solid solution - Aqueous solution system (Ba,Sr,Ra)SO4 + H2O: I. The effect of strontium content on radium uptake by barite,
    Applied Geochemistry 89 (2018) 59-74 ( abstract )
  1155. Eveliina Muuri et al.,
    The sorption and diffusion of 133Ba in crushed and intact granitic rocks from the Olkiluoto and Grimsel in-situ test sites,
    Applied Geochemistry 89 (2018) 138-149 ( abstract )
  1156. Xiaodong Li et al.,
    Sorption of Se species on mineral surfaces, part I: Batch sorption and multi-site modelling,
    Applied Geochemistry 95 (2018) 147-157 ( abstract )
  1157. Artur Benisek, Edgar Dachs,
    The accuracy of standard enthalpies and entropies for phases of petrological interest derived from density-functional calculations,
    Contributions to Mineralogy and Petrology 173 (2018) 90 ( abstract )
  1158. Francisco Colmenero, Vicente Timon, Laura J. Bonales and Joaquin Cobos,
    Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods,
    Clay Minerals 53 (2018) 377-392 ( abstract )
  1159. Svetlana Grishina et al.,
    Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy,
    Chemical Geology 493 (2018) 532-543 ( abstract )
  1160. L. Bayarjargal, C.-J. Fruhner, N. Schrodt, B. Winkler,
    CaCO3 phase diagram studied with Raman spectroscopy at pressures up to 50 GPa and high temperatures and DFT modeling,
    Physics of the Earth and Planetary Interiors 281 (2018) 31-45 ( abstract )
  1161. Shaker J. Edrees, Majid M. Shukur, Mohammed M. Obeid,
    First-principle analysis of the structural, mechanical, optical and electronic properties of wollastonite monoclinic polymorph,
    Computational Condensed Matter 14 (2018) 20-26 ( abstract )
  1162. M.U. Salma, Md. Atikur Rahman,
    Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations,
    Computational Condensed Matter 15 (2018) 42-47 ( abstract )
  1163. Md. Atikur Rahman, Md. Zahidur Rahaman, Mst. Asma Khatun, Md. Abdur Razzaque Sarker,
    First principles investigation of structural, electronic and optical properties of NiV2O6,
    Computational Condensed Matter 15 (2018) 95-99 ( abstract )
  1164. R. Manotum et al.,
    Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15,
    Computational Condensed Matter 17 (2018) e00332 ( abstract )
  1165. Esra Eroglu, Sezgin Aydin, Mehmet Simsek,
    Stability of intrinsic and extrinsic co-decorated boron sheets with Li and Mg,
    Computational Condensed Matter 17 (2018) e00345 ( abstract )
  1166. Hao Zhou et al.,
    Research on the formation of M1-type alite doped with MgO and SO3-A route to improve the quality of cement clinker with a high content of MgO,
    Construction and Building Materials 182 (2018) 156-166 ( abstract )
  1167. Hongtao Gao et al.,
    The electronic structure and photoactivity of TiO2 modified by hybridization with monolayer g-C3N4,
    Journal of Photochemistry and Photobiology A: Chemistry 364 (2018) 328-335 ( abstract )
  1168. Wenfei Lu, Caiju Li, Jianhong Yi & Kuangran Li,
    Stability and elastic properties of B2 CoX (X = Ti, Zr and Hf) intermetallic compounds as a function of pressure,
    Philosophical Magazine 98 (2018) 203-218 ( abstract )
  1169. A. Benamer, A. Roumili, Y. Medkour & Z. Charifi,
    First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr),
    Philosophical Magazine 98 (2018) 408-421 ( abstract )
  1170. Fuda Guo, Yongzhong Zhan & Na Nie,
    The different influences of the two incorporation sites of B atoms on the mechanical and thermodynamic properties of B2-ZrCu compounds: a first-principle calculation,
    Philosophical Magazine 98 (2018) 517-530 ( abstract )
  1171. A. Benahmed et al.,
    Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba),
    Philosophical Magazine 98 (2018) 1217-1240 ( abstract )
  1172. Pan Li et al.,
    First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure,
    Philosophical Magazine 98 (2018) 1641-1655 ( abstract )
  1173. H. M. Volz et al.,
    Structural differences between single crystal and polycrystalline UBe13,
    Philosophical Magazine 98 (2018) 2003-2017 ( abstract )
  1174. Md. Atikur Rahman, Md. Zahidur Rahaman, Md. Shahjahan Ali & Md. Abdur Razzaque Sarker,
    Theoretical investigation on MgV2O6: ab-initio study,
    Philosophical Magazine 98 (2018) 2077-2093 ( abstract )
  1175. Youjian Zhang et al.,
    Alloying effects and site occupancies of Re in the C14 Cr-based Laves phases: a first-principles study,
    Philosophical Magazine 98 (2018) 2879-2895 ( abstract )
  1176. Jun Yang, Muhammad Shahid & Chunlei Wan,
    Anisotropy of mechanical and thermal properties of perovskite LaYbO3: first-principles calculations,
    Philosophical Magazine 98 (2018) 2917-2929 ( abstract )
  1177. Md Roknuzzaman et al.,
    Insight into lead-free organic-inorganic hybrid perovskites for photovoltaics and optoelectronics: A first-principles study,
    Organic Electronics 59 (2018) 99-106 ( abstract )
  1178. Kesheng Shen, Xianzhou Zhang, Hai Lu & Zhaoyong Jiao,
    Numerical study of the defect adamantine compound CuGaGeSe4,
    Molecular Physics 116 (2018) 1551-1557 ( abstract )
  1179. Tamer S. El-Shazly, Walid M. Hassan, Sayed S. Abd-el-Rehim, Nageh K. Allam,
    Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations,
    Journal of Photonics for Energy 8 (2018) 026501 ( abstract )
  1180. P. A. Shchepanskyi, V. Yo. Stadnyk, M. Ya. Rudysh, R. S. Brezvin, B. V. Andrievskii,
    Energy Band Structure and Optical Properties of LiNaSO4 Crystals,
    Optics and Spectroscopy 125 (2018) 353-357 ( abstract )
  1181. Jinhuan Yao, Zhoulan Yin, Yanwei Li & Shiru Le,
    First-principles study of the geometric and electronic structures of Mn-substituted ZnFe2O4,
    Ferroelectrics 522 (2018) 29-35 ( abstract )
  1182. Baorui Huang, Fuchun Zhang, Yanning Yang, Zhiyong Zhang & Yuanyuan Lv,
    Effect of hydrogen passivation on electrical and optical properties of ZnO@ZnS heterostructure NW by first-principles,
    Ferroelectrics 528 (2018) 90-98 ( abstract )
  1183. Xiaohua Tian et al.,
    First-principles study on electronic and magnetic and optical properties of rare-earth metals (RE = La, Ce, Nd) doped phosphorene,
    Ferroelectrics 529 (2018) 80-89 ( abstract )
  1184. Yanni Zhang et al.,
    Geometrical and electronic properties of C-doped graphyne-like BN sheets,
    Integrated Ferroelectrics 191 (2018) 180-188 ( abstract )
  1185. Zhiwei Tai, Chengtao Yang, Xianwei Hu & Yiwei Xie,
    Structural and optical properties of Er-doped AlN,
    Integrated Ferroelectrics 192 (2018) 154-163 ( abstract )
  1186. Diana Dahliah et al.,
    Theoretical investigation of the structural stabilities, elastic properties and band structure characteristics of platinum carbide,
    Phase Transitions 91 (2018) 271-283 ( abstract )
  1187. J. Hetmanczyk, J. Nowicka-Scheibe, J.K. Maurin, A. Pawlukojc,
    Low temperature investigations of dynamic properties in l-leucine - chloranilic acid complex,
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 200 (2018) 281-289 ( abstract )
  1188. Paulo J.A.Ribeiro-Claro, Pedro D.Vaz, Mariela M.Nolasco, Ana M.Amado,
    Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study,
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 204 (2018) 452-459 ( abstract )
  1189. Dao-Guang He et al.,
    Dissolution mechanisms and kinetics of δ phase in an aged Ni-based superalloy in hot deformation process,
    Materials & Design 156 (2018) 262-271 ( abstract )
  1190. Shiru Lin, Jinxing Gu, Haijun Zhang, Yu Wang, Zhongfang Chen,
    Porous hexagonal boron oxide monolayer with robust wide band gap: A computational study,
    FlatChem 9 (2018) 27-32 ( abstract )
  1191. Kang Su, Dameng Liu, Hua Pang & Tianmin Shao,
    Improvement on thermal stability of TiAlSiN coatings deposited by IBAD,
    Surface Engineering 34 (2018) 504-510 ( abstract )
  1192. Xueke Wu, Yanlin Tang,
    Study on band structure of nanoporous silicon thin film,
    Surface Review and Letters 25 (2018) 1850045 ( abstract )
  1193. Yuehua Dai et al.,
    Effect of Graphene/TiO2 (001) Interface on Threshold Voltage and Nonlinearity,
    Nano 13 (2018) 1830004 ( abstract )
  1194. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender,
    Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO22 anatase within the DFT + U approach,
    International Journal of Quantum Chemistry 118 (2018) e25505 ( abstract )
  1195. Zhenhua Li, Kan Zhang, Weihan Wang, Baowei Wang, Xinbin Ma,
    DFT study into the reaction mechanism of CO methanation over pure MoS2,
    International Journal of Quantum Chemistry 118 (2018) e25643 ( abstract )
  1196. Jing Xie, Quan Xie,
    Electronic structures and magnetic properties of Fe3Si films epitaxial on Si(001),
    Modern Physics Letters B 32 (2018) 1750362 ( abstract )
  1197. Haifeng Shi, Mengfei Lu, Benyue Lan, Chengliang Zhang,
    Effects of (Mo/W, N) codoping on electronic structures of NaNbO3 based on hybrid density functional calculations,
    Modern Physics Letters B 32 (2018) 1850043 ( abstract )
  1198. Jin-Rong Huo et al.,
    The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation,
    Modern Physics Letters B 32 (2018) 1850107 ( abstract )
  1199. Yang Liu, Libao An, Liang Gong,
    First-principles study of Cu adsorption on vacancy-defected/Au-doped graphene,
    Modern Physics Letters B 32 (2018) 1850139 ( abstract )
  1200. L. Chen, G. Duan, X. F. Gao, C. L. Wang,
    Property of mono-vacancy in MAX phase M3AC2 (M=Ti, A=Al, Si, or Ge): First-principles calculations,
    Modern Physics Letters B 32 (2018) 1850160 ( abstract )
  1201. Dazhi Fan, Guili Liu, Lin Wei,
    Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene,
    Modern Physics Letters B 32 (2018) 1850179 ( abstract )
  1202. Tong Zhang, Haiqing Yin, Cong Zhang, Xuanhui Qu and Qingjun Zheng,
    Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations,
    Modern Physics Letters B 32 (2018) 1850240 ( abstract )
  1203. Shaobo Zhang, Liwei Shi,
    Structural, electronic, elastic and lattice dynamical properties of CdIn2Te4 under pressure from first principle,
    International Journal of Modern Physics B 32 (2018) 1850026 ( abstract )
  1204. Yurun Miao, Huayang Li, Hongjuan Wang, Kaihua He, Qingbo Wang,
    First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure,
    International Journal of Modern Physics B 32 (2018) 1850047 ( abstract )
  1205. Guan-Nan Li et al.,
    Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1−xGexN compounds,
    International Journal of Modern Physics B 32 (2018) 1850071 ( abstract )
  1206. Haiyan Zhu, Liwei Shi, Shuaiqi Li, Shaobo Zhang, Wangsuo Xia,
    Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X = Cr, Mo, W) from first principles,
    International Journal of Modern Physics B 32 (2018) 1850120 ( abstract )
  1207. Md. Lokman Ali, Md. Zahidur Rahaman,
    Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study,
    International Journal of Modern Physics B 32 (2018) 1850121 ( abstract )
  1208. Shumin Wen, Chunwang Zhao, Jijun Li, Qingyu Hou,
    Effect of strain on the electronic structure and optical properties of germanium,
    International Journal of Modern Physics B 32 (2018) 1850140 ( abstract )
  1209. Md. Zahidur Rahaman, Md. Atikur Rahman,
    Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study,
    International Journal of Modern Physics B 32 (2018) 1850149 ( abstract )
  1210. R. M. Arif Khalil et al.,
    First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene,
    International Journal of Modern Physics B 32 (2018) 1850151 ( abstract )
  1211. Junqin Zhang, Huihui Ma, Bin Zhao, Qun Wei, Yintang Yang,
    First-principles investigations on structural, elastic and mechanical properties of BNxAs1−x ternary alloys,
    International Journal of Modern Physics B 32 (2018) 1850152 ( abstract )
  1212. Ruike Yang, Bao Chai, Qun Wei and Dongyun Zhang,
    A first-principles study of the properties of two novel Si3P4 phases,
    International Journal of Modern Physics B 32 (2018) 1850244 ( abstract )
  1213. Yan Li, Yuhong Zhao, Hua Hou and Xiaomin Yang,
    The structural, elastic and thermodynamic properties of intermetallic phases in Mg-Sn-Si-Ca(Sr) alloys: A first-principles study,
    International Journal of Modern Physics B 32 (2018) 1850246 ( abstract )
  1214. Yali Wu and Xuefeng Guo,
    Structures, elastic, electronic properties and phase stability of Ni-Sc intermetallic compounds from first-principles investigation,
    International Journal of Modern Physics B 32 (2018) 1850262 ( abstract )
  1215. Jing Xie and Quan Xie,
    First-principles calculations of electronic structures and ferromagnetism of Fe3Si(001)//MgO(001) films,
    International Journal of Modern Physics B 32 (2018) 1850272 ( abstract )
  1216. Md. Lokman Ali et al.,
    The physical properties of ThCr2Si2-type superconductors MPd2P2 (M = Y, La): A theoretical investigation,
    International Journal of Modern Physics B 32 (2018) 1850312 ( abstract )
  1217. M. U. Salma and Md. Atikur Rahman,
    Physical properties of ThCr2Si2-type Rh-based compounds ARh2Ge2(A = Ca, Sr, Y and Ba): DFT based first-principles investigation,
    International Journal of Modern Physics B 32 (2018) 1850357 ( abstract )
  1218. Jingqin Wang, Ying Zhang, and Huiling Kang,
    Simulation and Experimental Study on Properties of Ag/SnO2 Contact Materials Doped with Different Ratios of Ce,
    Advances in Materials Science and Engineering (2018) 2524748 ( abstract )
  1219. Pengsen Zhao et al.,
    Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research,
    Journal of Nanomaterials (2018) 9890785 ( abstract )
  1220. Junqin Zhang, Bin Zhao, Huihui Ma, Qun Wei, and Yintang Yang,
    A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB,
    AIP Conference Proceedings 1946 (2018) 020015 ( abstract )
  1221. Sanghamitra Mukhopadhyay and Franz Demmel,
    Modelling of structure and dynamics of molten NaF using first principles molecular dynamics,
    AIP Conference Proceedings 1969 (2018) 030001 ( abstract )
  1222. Lyu Lin, Weifu Cen, and Yinye Yang,
    The effect of point defects on electronic and optical properties of orthogonally Ca2Si,
    AIP Conference Proceedings 1971 (2018) 020017 ( abstract )
  1223. I. G. Batyrev, J. A. Ciezak-Jenkins, and G. M. Borstad,
    Stability of LLM-172 under high pressure,
    AIP Conference Proceedings 1979 (2018) 050004 ( abstract )
  1224. Abyay Ghosh and Haranath Ghosh,
    Density functional theory based first principles electronic structure study on 112 Fe based superconductors: Fermiology and Lifshitz transition,
    AIP Conference Proceedings 2005 (2018) 050004 ( abstract )
  1225. Akkarach Sukserm, Udomsilp Pinsook and Prayoonsak Pluengphon,
    Structural phase transitions of Ga(Mn)N under high pressure,
    Journal of Physics: Conference Series 901 (2018) 012030 ( abstract )
  1226. R.S Dima, N.E Maluta, R.R Maphanga and V Sankaran,
    Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells,
    Journal of Physics: Conference Series 905 (2018) 012012 ( abstract )
  1227. H. Nemudzivhadi, N.E. Maluta, R.R. Maphanga and V. Sankaran,
    DFT calculations of Anatase TiO2 (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell,
    Journal of Physics: Conference Series 905 (2018) 012013 ( abstract )
  1228. E M Benecha and E B Lombardi,
    Clustering and spin interactions in Fe-doped diamond,
    Journal of Physics: Conference Series 905 (2018) 012033 ( abstract )
  1229. N.E. Maluta, R.S. Dima, H. Nemudzivhadi, R.R. Maphanga and Sankaran,
    Computational study of dye adsorption onto Brookite TiO2 surfaces for the applications in dye sensitized solar cells,
    Journal of Physics: Conference Series 905 (2018) 012034 ( abstract )
  1230. K Druzbicki et al.,
    Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats,
    Journal of Physics: Conference Series 1055 (2018) 012003 ( abstract )
  1231. G Romanelli, M Krzystyniak and F Fernandez-Alonso,
    Neutron-resonance capture analysis on the VESUVIO spectrometer: Towards high-throughput material characterisation,
    Journal of Physics: Conference Series 1055 (2018) 012015 ( abstract )
  1232. Satish Chandra, Virendra Kumar,
    First-principle calculations of electronic and elastic properties of LiInTe2 chalcopyrite under different hydrostatic pressures,
    In: Proc. 3rd International Conference on Microwave and Photonics (ICMAP) (2018) 1-2 ( abstract )
  1233. Korbinian Kaltenecker et al.,
    Ultra-broadband THz spectroscopy for sensing and identification for security applications,
    In: Proc. 43rd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) (2018) 1-2 ( abstract )
  1234. Heping Cui, Kai Zheng, Houcai Luo, Huaiyu Ye, Xianping Chen,
    Graphene-like Monolayer Yttrium Nitride: A Moderate Semiconductor and Pronounced Electronic Insensitivity to Strain,
    In: Proc. 19th International Conference on Electronic Packaging Technology (ICEPT) (2018) 1657-1660 ( abstract )
  1235. Mega Novita, Hikari Nagoshi, Akiho Sudo and Kazuyoshi Ogasawara,
    Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect,
    IOP Conference Series: Materials Science and Engineering 299 (2018) 012060 ( abstract )
  1236. Yongrong Deng, Wanjun Yan, Chunhong Zhang, Xinmao Qin and Shiyun Zhou,
    Electronic Structure and Optical Properties of C-Doped Ca2Si,
    IOP Conference Series: Materials Science and Engineering 381 (2018) 012015 ( abstract )
  1237. Xiaorong Gan et al.,
    Covalent functionalization of MoS2 nanosheets synthesized by liquid phase exfoliation to construct electrochemical sensors for Cd (II) detection,
    Talanta 182 (2018) 38-48 ( abstract )
  1238. Bei CaiMengHao YangJianBo LiuJiaHao Li, BaiXin Liu,
    Atomistic simulation study of favored compositions of Ni-Nb-Al metallic glasses,
    Science China Technological Sciences 61 (2018) 1829-1838 ( abstract )
  1239. Yonggang Feng, Qi Shao, Bolong Huang, Junbo Zhang, Xiaoqing Huang,
    Surface engineering at the interface of core/shell nanoparticles promotes hydrogen peroxide generation,
    National Science Review 5 (2018) 895-906 ( abstract )
  1240. Bin-Hua Chu, Yuan Zhao, Jin-Liang Yan and Da Li,
    Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study,
    Chinese Physics Letters 35 (2018) 016401 ( abstract )
  1241. Yue-Qin Wang, Yin Liu, Ming-Xu Zhang and Fan-Fei Min,
    Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO3: a First-Principles Study,
    Chinese Physics Letters 35 (2018) 017101 ( abstract )
  1242. Lin Feng et al.,
    Possible Martensitic Transformation in Heusler Alloy Pt2MnSn from First Principles,
    Chinese Physics Letters 35 (2018) 038101 ( abstract )
  1243. Ning Liu, Xiaolong Chen, Jiangang Guo, Jun Deng and Liwei Guo,
    New Type of Nitrides with High Electrical and Thermal Conductivities,
    Chinese Physics Letters 35 (2018) 087102 ( abstract )
  1244. Li Guan et al.,
    Different Thermal Stabilities of Cation Point Defects in LaAlO3 Bulk and Films,
    Chinese Physics Letters 35 (2018) 097302 ( abstract )
  1245. Dawei Zhou, Yangbing Zheng, Chunying Pu, Zhuo Wang and Xin Tang,
    Computational Prediction to Two-Dimensional SnAs,
    Chinese Physics Letters 35 (2018) 107101 ( abstract )
  1246. Jin-Ping Li, Song-He Meng, Cheng Yang, Han-Tao Lu and Takami Tohyama,
    Electronic structures and optical properties of HfO2-TiO2 alloys studied by first-principles GGA + U approach,
    Chinese Physics B 27 (2018) 027101 ( abstract )
  1247. Qin Zhang, Hong Zhang and Xin-Lu Cheng,
    Highly stable two-dimensional graphene oxide: Electronic properties of its periodic structure and optical properties of its nanostructures,
    Chinese Physics B 27 (2018) 027301 ( abstract )
  1248. Lei Liu et al.,
    The structure and elasticity of phase B silicates under high pressure by first principles simulation,
    Chinese Physics B 27 (2018) 047402 ( abstract )
  1249. Yan Su, Junyu Fan, Zhaoyang Zheng, Jijun Zhao and Huajie Song,
    Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory,
    Chinese Physics B 27 (2018) 056401 ( abstract )
  1250. Xing Liu and Hui-Qing Fan,
    First principles study on lattice vibration and electrical properties of layered perovskite Sr2M2O7 (M = Nb, Ta),
    Chinese Physics B 27 (2018) 086104 ( abstract )
  1251. Yan-Long Fu et al.,
    Electronic properties of defects in Weyl semimetal tantalum arsenide,
    Chinese Physics B 27 (2018) 097101 ( abstract )
  1252. Yan-Jun Ji, Jun-Ping Wang and You-Wen Liu,
    Effects of Al component content on optoelectronic properties of AlxGai1−xN,
    Chinese Physics B 28 (2019) 106102 ( abstract )
  1253. Bo Ren et al.,
    First principles study of stability, mechanical, and electronic properties of chromium silicides,
    Chinese Physics B 28 (2019) 107102 ( abstract )
  1254. Jin-Ping Li, Song-He Meng, Han-Tao Lu and Takami Tohyama,
    First-principles study on the mechanics, optical, and phonon properties of carbon chains,
    Chinese Physics B 27 (2018) 117101 ( abstract )
  1255. Ji Zhang, De-Ming Zhang and Ran-Ran Zhang,
    Temperature-dependent Raman spectroscopic study of ferroelastic K2Sr(MoO4),
    Chinese Physics B 27 (2018) 117801 ( abstract )
  1256. Md. Zahidur Rahaman, Md. Lokman Ali, Md. Atikur Rahman,
    Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He,
    Chinese Journal of Physics 56 (2018) 231-237 ( abstract )
  1257. M.A. Ghebouli, T. Chihi, B. Ghebouli, M. Fatmi,
    Study of the structural, elastic, electronic and optical properties of lead free halide double perovskites Cs2AgBiX6(X=Br, Cl),
    Chinese Journal of Physics 56 (2018) 323-330 ( abstract )
  1258. Fan Dazhi, Liu Guili, Zhou Shuang,
    Effects of vacancy and deformation on an Al atom adsorbed on graphene,
    Chinese Journal of Physics 56 (2018) 689-695 ( abstract )
  1259. Gh. Belgoumri et al.,
    Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations,
    Chinese Journal of Physics 56 (2018) 1074-1088 ( abstract )
  1260. N. Benmekideche et al.,
    DFT study of structural, electronic and elastic properties of two polymorphs of monoclinic CsGaQ2 (Q=S, Se),
    Chinese Journal of Physics 56 (2018) 1345-1352 ( abstract )
  1261. Md. Zahidur Rahaman, Md. Lokman Ali,
    Insight into the physical properties of two niobium based compounds, Nb3Be and Nb3Be2, via a first principles calculation,
    Chinese Journal of Physics 56 (2018) 1386-1393 ( abstract )
  1262. M. A. Ghebouli et al.,
    Structural, elastic and optoelectronic properties of Sr-based perovskite-type oxides SrXO3 (M=Th, Zr) via first-principles calculations,
    Chinese Journal of Physics 56 (2018) 1515-1524 ( abstract )
  1263. Chen Haitao, Huang Xuefei, Huang Weigang,
    Effect of manganese on the crystal structures and luminescence properties of Mn doped Sr2SiO4:Eu2+ phosphors,
    Chinese Journal of Physics 56 (2018) 1977-1984 ( abstract )
  1264. Zhu Chuanshuai, Yang Ruike, Wei Qun, Zhang Dongyun,
    Theoretical investigations of phases of AlAs by first-principles,
    Chinese Journal of Physics 56 (2018) 2119-2128 ( abstract )
  1265. Yang Ruike, Chai Bao, Wei Qun, Zhang Dongyun,
    First-principles calculations of the structural, elastic, electronic and optical properties of Si2P2O and Ge2P2O at high pressures,
    Chinese Journal of Physics 56 (2018) 2297-2307 ( abstract )
  1266. Yang Ruike, Ma Shaowei, Wei Qun, Xue Minhua,
    Mechanic, electronic and optical properties of silicides MSi (M=Re,Tc): First-principle calculations,
    Chinese Journal of Physics 56 (2018) 2760-2772 ( abstract )
  1267. Zhong Mi et al.,
    A DFT-D study on influences of molecular vacancy, water and ethylenediamine substitutions on structural and electronic properties of nitromethane,
    Chinese Journal of Physics 56 (2018) 3033-3038 ( abstract )
  1268. Wei Long Zhang et al.,
    Synthesis, Single-crystal Structure, and Computational Studies of a Yavapaiite Structure Compound: Pb(Sb0.5Fe0.5)(PO4)2,
    Chinese Journal of Structural Chemistry 37 (2018) 75-82 ( abstract )
  1269. Hai-Jun Wang et al.,
    Synthesis, Structure Characterization and Optical Properties of β Lithium Zinc Phosphate,
    Chinese Journal of Structural Chemistry 37 (2018) 603-610 ( abstract )
  1270. Wang Yue-Qin, Liu Yin;, Zhang Ming-Xu, Min Fan-Fei,
    Electronic, Magnetic and Photocatalytic Properties in (Fe, Ni)-Codoped SrTiO3 with and without Oxygen Vacancies: a First-principles Study,
    Chinese Journal of Structural Chemistry 37 (2018) 1025-1036 ( abstract )
  1271. Zhang Rui-Zhou, Cui Hong-Ling, Li Xiao-Hong,
    Structural, Electronic, Optical and Thermodynamic Properties of Nanolaminated Boride Cr4AlB6,
    Chinese Journal of Structural Chemistry 37 (2018) 1572-1584 ( abstract )
  1272. Ling-hua Tan et al.,
    Hydrogen Promoted Decomposition of Ammonium Dinitramide: an ab initio Molecular Dynamics Study,
    Chinese Journal of Chemical Physics 31 (2018) 184-190 ( abstract )
  1273. Heng-li Chen, Hong-yan Lu, Yu-min Qi and Peng Jin,
    Electronic structure and optical properties of K2Ti6O13 doped with transition metal Fe or Ag,
    Chinese Journal of Chemical Physics 31 (2018) 318-324 ( abstract )
  1274. Wei Dong et al.,
    First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode,
    Chemical Research in Chinese Universities 34 (2018) 235-240 ( abstract )
  1275. Irish Valerie Buiser Maggay et al.,
    ZnV2O4: A potential anode material for sodium-ion batteries,
    Journal of the Taiwan Institute of Chemical Engineers 88 (2018) 161-168 ( abstract )
  1276. Hyanjoo Park et al.,
    Electrodeposition-fabricated PtCu-alloy cathode catalysts for high-temperature proton exchange membrane fuel cells,
    Korean Journal of Chemical Engineering 35 (2018) 1547-1555 ( abstract )
  1277. Tanveer Ahmad Wani Basant Kumar Das,
    First principles calculations of thermodynamic properties of ZrB2,
    Archives of Thermodynamics 39 (2018) 113-124 ( abstract )
  1278. Yang Tian, Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu,
    Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21am Orthorhombic SrBi2Ta2O9,
    Brazilian Journal of Physics 48 (2018) 25-30 ( abstract )
  1279. W. S. Ferreira, E. Moreira, N. F. Frazao,
    Mott Transition in GdMnO3: an Ab Initio Study,
    Brazilian Journal of Physics 48 (2018) 126-129 ( abstract )
  1280. Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu,
    Structural, Electronic, and Optical Properties of Cubic Y2O3: First-Principles Calculations,
    Moscow University Physics Bulletin 73 (2018) 95-100 ( abstract )
  1281. V. Kumar, Bhanu P. Singh,
    Structural and elastic properties of AIBIIIC2VI semiconductors,
    Indian Journal of Physics 92 (2018) 29-35 ( abstract )
  1282. A K M Farid Ul Islam, M N H Liton, M G M Anowar,
    Pressure-induced elastic, electronic and optical properties of Ba(Mg1/3Nb2/3)O3 using first principles calculations,
    Indian Journal of Physics 92 (2018) 731-740 ( abstract )
  1283. A.I. Kashuba et al.,
    Specific Features of Content Dependences for Energy Gap in InxTl1-xI Solid State Crystalline Alloys,
    Acta Physica Polonica A 133 (2018) 68-75 ( abstract )
  1284. Xiong Yang, Ying Wang, Qinggong Song, Yifei Chen, Yan Hong Xue,
    Pressure Effects on Structural, Electronic, Elastic, and Optical Properties of Cubic and Tetragonal Phases of BaZrO3,
    Acta Physica Polonica A 133 (2018) 1138-1143 ( abstract )
  1285. T. Koubsky et al.,
    Ab Initio Study of Martensitic Transition in Ni2MnGa,
    Acta Physica Polonica A 134 (2018) 804-806 ( abstract )
  1286. Y. L. Gao , Y. J. Dong,
    Density function theory of elastic and thermal properties for CuTlS2 crystal,
    Chalcogenide Letters 15 (2018) 157-163 ( article )
  1287. Xue-liang Mu, Xiang Gao, Hai-tao Zhao, Michael George, Tao Wu,
    Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer,
    Journal of Zhejiang University-SCIENCE A 19 (2018) 60-67 ( abstract )
  1288. Huihui Xiong, Henghua Zhang, Huining Zhang, Lei Gan,
    First Principle Calculation of NbC Precipitation Competition between TiC Particle and Ferrite Matrix,
    Journal of Wuhan University of Technology 33 (2018) 1076-1081 ( abstract )
  1289. Liyuan Zhang et al.,
    Extraction Difficulty of Lithium Ions from Various Crystal Planes of Lithium Titanate,
    Journal of Wuhan University of Technology 33 (2018) 1086-1091 ( abstract )
  1290. S. Chandra, V. Kumar,
    First-Principle Calculations of Optical Properties of LiInTe2 at Different Pressures,
    Optical and Wireless Technologies 472 (2018) 165-170 ( abstract )
  1291. Siti Nurul Falaein Moridon, Mohd Nur Ikhmal Salehmin, Khuzaimah Arifin, Lorna Jeffery Minggu, Mohammad Bin Kassim,
    Experimental and Theoretical Study of Cu2O Photoelectrode and Cu2O Doped with Ag, Co, Ni and Zn Metals for Water Splitting Application,
    Jurnal Kejuruteraan SI1(1) (2018) 77-85 ( article )
  1292. Sahriah Basri & Siti Kartom Kamarudin,
    Nanocatalyst FeN4/C Molecular Orbital Behaviour for Oxygen Reduction Reaction (ORR) in Cathode Direct Methano Fuel Cell (DMFC),
    Jurnal Kejuruteraan SI1(2) (2018) 59-64 ( article )
  1293. Reza Khordad, Mohammad Masoud Mirhosseini, Bahare Mirhosseini,
    Electronic, Mechanical and Thermodynamic Properties of Ceramic Compounds,
    Iranian Journal of Science and Technology, Transactions A: Science 42 (2018) 2355-2363 ( article )
  1294. Amruta Pattnaik et al.,
    Theoretical Analysis of the Electrical and Optical Properties of ZnS,
    Advances in Systems, Control and Automation (2018) 9-19 ( article )
  1295. S. Karthick, J. J. Rios-Ramirez, S. Velumani,
    12 Possible Orientations of organic Formamidinium cation and its structural analysis by First Principles calculations using Van der Waals-Density functional Theory,
    In: 15th International Conference on Electrical Engineering, Computing Science and Automatic Control (CCE) (2018) 1-5 ( article )
  1296. Abdelali Boukaoud, Younes Chiba, Samiya Aissou, Mourad Dehbaoui, Nouara Guessabi,
    Structural, electronic and vibrational properties of DL-histidine,
    In: 2018 International Conference on Applied Smart Systems (ICASS) (2018) 1-5 ( article )
  1297. R. Santosh, V. Kumar,
    Optical properties of hydrogenated graphene using first-principle calculations,
    In: 5th IEEE Uttar Pradesh Section International Conference on Electrical, Electronics and Computer Engineering (UPCON) (2018) 299-301 ( article )
  1298. Bahri Deghfel, Abdelhafid Mahroug, Rabie Amari, Ammar Boukhari, Abdelouhab Bentabet,
    Experimental and first principles study of structural, electronic and optical properties of Zn0.875Mn0.125O thin film,
    In: Proceedings of the 7th International Conference on Advanced Materials and Systems (2018) 185-188 ( article )
  1299. R. S. Fono-Tamo, Jen Tien-Chien and O. Bhila,
    A Comparative Assessment of the Structural, Elastic and Electronic Properties of Nb3Pt and NbPt3 Phases Through First-Principles Study,
    In: Proceedings ASME 2018 International Mechanical Engineering Congress and Exposition (2018) V012T11A042 ( abstract )
  1300. Liao Yan-Ling, Zhong Zhi-Xian, Wang Jia-Yuan,
    Analysis of Electronic Properties of Silicon Nitride Based on Materials Studio,
    In: Proceedings of the International Symposium on Big Data and Artificial Intelligence (2018) 325-328 ( abstract )

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