BIOVIA Materials Studio

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CASTEP Scientific References - 2019

  1. D. F. Bowman et al.,
    Role of defects in determining the magnetic ground state of ytterbium titanate,
    Nature Communications 10 (2019) 637 ( abstract )
  2. Yihua Chen et al.,
    Impacts of alkaline on the defects property and crystallization kinetics in perovskite solar cells,
    Nature Communications 10 (2019) 1112 ( abstract )
  3. Yipeng Zang et al.,
    Tuning orbital orientation endows molybdenum disulfide with exceptional alkaline hydrogen evolution capability,
    Nature Communications 10 (2019) 1217 ( abstract )
  4. Xue Zhou et al.,
    Observation of an oxonium ion intermediate in ethanol dehydration to ethene on zeolite,
    Nature Communications 10 (2019) 1961 ( abstract )
  5. Liming Sun et al.,
    Double-shelled hollow rods assembled from nitrogen/sulfur-codoped carbon coated indium oxide nanoparticles as excellent photocatalysts,
    Nature Communications 10 (2019) 2270 ( abstract )
  6. Dui Ma et al.,
    Highly active nanostructured CoS2/CoS heterojunction electrocatalysts for aqueous polysulfide/iodide redox flow batteries,
    Nature Communications 10 (2019) 3367 ( abstract )
  7. Qian Wang et al.,
    Oxysulfide photocatalyst for visible-light-driven overall water splitting,
    Nature Materials 18 (2019) 827-832 ( abstract )
  8. Ligang Wang et al.,
    A Eu3+-Eu2+ ion redox shuttle imparts operational durability to Pb-I perovskite solar cells,
    Science 363 (2019) 265-270 ( abstract )
  9. Navaratnarajah Kuganathan, Apostolos Kordatos & Alexander Chroneos,
    Defect Chemistry and Li-ion Diffusion in Li2RuO3,
    Scientific Reports 9 (2019) 550 ( abstract )
  10. Md Roknuzzaman et al.,
    Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications,
    Scientific Reports 9 (2019) 718 ( abstract )
  11. Huanglong Li & John Robertson,
    Materials Selection and Mechanism of Non-linear Conduction in Chalcogenide Selector Devices,
    Scientific Reports 9 (2019) 1867 ( abstract )
  12. Navaratnarajah Kuganathan, Apostolos Kordatos, Nikolaos Kelaidis & Alexander Chroneos,
    Defects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material,
    Scientific Reports 9 (2019) 2192 ( abstract )
  13. Shengtao Li et al.,
    Synergic effect of adsorbed gas and charging on surface flashover,
    Scientific Reports 9 (2019) 5464 ( abstract )
  14. Ting-Ting Kong, Jian Huang, Xin-Gang Jia, Wen-Zhen Wang & Yong Zhou,
    Synthesis and Optimization of Ti/Li/Al Ternary Layered Double Hydroxides for Efficient Photocatalytic Reduction of CO2 to CH4,
    Scientific Reports 9 (2019) 5659 ( abstract )
  15. Sarah A. Tolba & Nageh K. Allam,
    Computational Design of Novel Hydrogen-Doped, Oxygen-Deficient Monoclinic Zirconia with Excellent Optical Absorption and Electronic Properties,
    Scientific Reports 9 (2019) 10159 ( abstract )
  16. Galia Pozina et al.,
    Enhancement of light emission in Bragg monolayer-thick quantum well structures,
    Scientific Reports 9 (2019) 10162 ( abstract )
  17. Stavros-Richard G. Christopoulos, Navaratnarajah Kuganathan & Alexander Chroneos,
    Impact of local composition on the energetics of E-centres in Si1−xGex alloys,
    Scientific Reports 9 (2019) 10849 ( abstract )
  18. Ke-xue Sun et al.,
    Effects of La-doping on piezoelectricity properties of 0.15BiInO3-0.85PbTiO3 thin films deposited by RF magnetron sputtering method,
    AIP Advances 9 (2019) 015204 ( abstract )
  19. Donghui Zhao et al.,
    Synthesis of large-scale few-layer PtS2 films by chemical vapor deposition,
    AIP Advances 9 (2019) 025225 ( abstract )
  20. Lei Liu, Longxing Yang, Li Yi, and Hong Liu,
    Effect of non-hydrostatic stress on the structure and elasticity of NaCl by first-principles calculation,
    AIP Advances 9 (2019) 055014 ( abstract )
  21. Yanrui Guo, Qinggong Song, and Huiyu Yan,
    The influence of interaction between oxygen vacancies on set process in resistive switching: A case of MgO,
    AIP Advances 9 (2019) 055230 ( abstract )
  22. Victor Naden Robinson, Hongxiang Zong, Graeme J. Ackland, Gavin Woolman, and Andreas Hermann,
    On the chain-melted phase of matter,
    Proceedings of the National Academy of Sciences of the United States of America 116 (2019) 10297-10302 ( abstract )
  23. I.G. Batyrev,
    Prediction of amorphous structure and stability of P-N and N-CO extended solids under pressure,
    MRS Advances 4 (2019) 95-101 ( abstract )
  24. Dongdong Zhang et al.,
    Promoted reversible wettability transition by plasmonic effects at Ag/TiO2 heterointerface,
    Applied Physics Letters 114 (2019) 041602 ( abstract )
  25. Qiang Gao, Kaifeng Li, Kaiyin Zhang, Jinfeng Zhang, and Qinzhuang Liu,
    Structure and bandgap nonlinearity in BaSn1−xTixO3 epitaxial films,
    Applied Physics Letters 114 (2019) 081901 ( abstract )
  26. Fei Tian et al.,
    Mechanical properties of boron arsenide single crystal,
    Applied Physics Letters 114 (2019) 131903 ( abstract )
  27. Yuta Saito et al.,
    Origin of resistivity contrast in interfacial phase-change memory: The crucial role of Ge/Sb intermixing,
    Applied Physics Letters 114 (2019) 132102 ( abstract )
  28. Zhaofu Zhang, Yuzheng Guo, and John Robertson,
    Chemical bonding and band alignment at X2O3/GaN (X=Al, Sc) interfaces,
    Applied Physics Letters 114 (2019) 161601 ( abstract )
  29. Haichang Lu, Yuzheng Guo, Hongfei Li, and John Robertson,
    Modeling of surface gap state passivation and Fermi level de-pinning in solar cells,
    Applied Physics Letters 114 (2019) 222106 ( abstract )
  30. Bonan Zhu et al.,
    Determining interface structures in vertically aligned nanocomposite films,
    APL Materials 7 (2019) 061105 ( abstract )
  31. Long Lin et al.,
    First principles study of the electronic and magnetic properties of (Co,Ga) co-doped LiNbO3,
    Journal of Applied Physics 125 (2019) 073901 ( abstract )
  32. M. K. Yaakob et al.,
    First-principles investigation of the ground state, structural phase transition, and magnetic ordering of strained BiVO3,
    Journal of Applied Physics 125 (2019) 082532 ( abstract )
  33. F. W. Q. Almeida-Neto et al.,
    Structural, electronic, and optical properties of inhomogeneous Ca1−xMgxO alloys,
    Journal of Applied Physics 125 (2019) 155102 ( abstract )
  34. Yufei Gao et al.,
    First-principles studies of superhard BC8N structures,
    Journal of Applied Physics 125 (2019) 175108 ( abstract )
  35. Lingjuan Hao et al.,
    Electronic structure and superconductivity in hexagonal Li3B2 and Li2B2H phases under pressure,
    Journal of Applied Physics 125 (2019) 223902 ( abstract )
  36. Wei-Jian Li et al.,
    Adhesion and electronic structures of Cu/Zn2SnO4 interfaces: A first-principles study,
    Journal of Applied Physics 125 (2019) 225303 ( abstract )
  37. Bartomeu Monserrat, Sharon E. Ashbrook, and Chris J. Pickard,
    Nuclear Magnetic Resonance Spectroscopy as a Dynamical Structural Probe of Hydrogen under High Pressure,
    Physical Review Letters 122 (2019) 135501 ( abstract )
  38. I. A. Napier, V. Chang, T. C. Q. Noakes, and N. M. Harrison,
    From Electronic Structure to Design Principles for Photocathodes: Cu-Ba Alloys,
    Physical Review Applied 11 (2019) 064061 ( abstract )
  39. Benedikt P. Klein et al.,
    Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements,
    Physical Review X 9 (2019) 011030 ( abstract )
  40. Michael Hutcheon and Richard Needs,
    Structural and vibrational properties of lithium under ambient conditions within density functional theory,
    Physical Review B 99 (2019) 014111 ( abstract )
  41. Manuel Moratalla et al.,
    Emergence of glassy features in halomethane crystals,
    Physical Review B 99 (2019) 024301 ( abstract )
  42. Michal Stekiel et al.,
    Phonon-driven phase transitions in calcite, dolomite, and magnesites,
    Physical Review B 99 (2019) 054101 ( abstract )
  43. Chris J. Pickard,
    Hyperspatial optimization of structures,
    Physical Review B 99 (2019) 054102 ( abstract )
  44. Joseph C. A. Prentice, Ryo Maezono, and R. J. Needs,
    First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions,
    Physical Review B 99 (2019) 064101 ( abstract )
  45. A. Girard et al.,
    High-pressure compressibility and electronic properties of bismuth silicate Bi2SiO5 from synchrotron experiments and first-principles calculations,
    Physical Review B 99 (2019) 064116 ( abstract )
  46. Can P. Kocer, Kent J. Griffith, Clare P. Grey, and Andrew J. Morris,
    First-principles study of localized and delocalized electronic states in crystallographic shear phases of niobium oxide,
    Physical Review B 99 (2019) 075151 ( abstract )
  47. R. J. Nicholls et al.,
    Theory of momentum-resolved phonon spectroscopy in the electron microscope,
    Physical Review B 99 (2019) 094105 ( abstract )
  48. Adrien Girard et al.,
    Soft-phonon driven hexagonal-orthorhombic phase transition in BaVS3,
    Physical Review B 99 (2019) 144104 ( abstract )
  49. Xin-Ling He et al.,
    Predicting three-dimensional icosahedron-based boron B60,
    Physical Review B 99 (2019) 184111 ( abstract )
  50. Jun Deng, Ning Liu, Jiangang Guo, and Xiaolong Chen,
    Large spin gaps in the half-metals MN4 ( M =Mn, Fe, Co) with N2 dimers,
    Physical Review B 99 (2019) 184409 ( abstract )
  51. Evan Sheridan, Cedric Weber, Evgeny Plekhanov, and Christopher Rhodes,
    Continuous-time quantum Monte Carlo solver for dynamical mean field theory in the compact Legendre representation,
    Physical Review B 99 (2019) 205156 ( abstract )
  52. Albert P. Bartok and Jonathan R. Yates,
    Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential,
    Physical Review B 99 (2019) 235103 ( abstract )
  53. M. I. McMahon et al.,
    Structure and magnetism of collapsed lanthanide elements,
    Physical Review B 100 (2019) 024107 ( abstract )
  54. Isaias Rodriguez, Renela M. Valladares, David Hinojosa-Romero, Alexander Valladares, and Ariel A. Valladares,
    Emergence of magnetism in bulk amorphous palladium,
    Physical Review B 100 (2019) 024422 ( abstract )
  55. Matthew John Coak et al.,
    Electronic and vibrational properties of the two-dimensional Mott insulator V0.9PS3 under pressure,
    Physical Review B 100 (2019) 035120 ( abstract )
  56. Hao Gao, Jian Sun, Chris J. Pickard, and Richard J. Needs,
    Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides,
    Physical Review Materials 3 (2019) 015002 ( abstract )
  57. Abhinav C. P. Jain, Patrick A. Burr, and Dallas R. Trinkle,
    First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion,
    Physical Review Materials 3 (2019) 033402 ( abstract )
  58. Guillaume Ferlat et al.,
    van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly,
    Physical Review Materials 3 (2019) 063603 ( abstract )
  59. Fang Wang, Chungu Xia, Sam P. de Visser, and Yong Wang,
    How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study,
    Journal of the American Chemical Society 141 (2019) 901-910 ( abstract )
  60. David McKay et al.,
    A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching,
    Journal of the American Chemical Society 141 (2019) 3024-3036 ( abstract )
  61. Min Zhang et al.,
    Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li2Na2B2O5 Material with an Unvalued B2O5 Functional Gene,
    Journal of the American Chemical Society 141 (2019) 3258-3264 ( abstract )
  62. Bingyi Song et al.,
    Two-Dimensional Anti-Van't Hoff/Le Bel Array AlB6 with High Stability, Unique Motif, Triple Dirac Cones, and Superconductivity,
    Journal of the American Chemical Society 141 (2019) 3630-3640 ( abstract )
  63. Yanqiang Li et al.,
    Two Non-π-Conjugated Deep-UV Nonlinear Optical Sulfates,
    Journal of the American Chemical Society 141 (2019) 3833-3837 ( abstract )
  64. Mian Li et al.,
    Element Replacement Approach by Reaction with Lewis Acidic Molten Salts to Synthesize Nanolaminated MAX Phases and MXenes,
    Journal of the American Chemical Society 141 (2019) 4730-4737 ( abstract )
  65. Shiqun Wu et al.,
    Ga-Doped and Pt-Loaded Porous TiO2-SiO2 for Photocatalytic Nonoxidative Coupling of Methane,
    Journal of the American Chemical Society 141 (2019) 6592-6600 ( abstract )
  66. Thibault Broux et al.,
    High-Pressure Polymorphs of LaHO with Anion Coordination Reversal,
    Journal of the American Chemical Society 141 (2019) 8717-8720 ( abstract )
  67. Adam H. Woomer, Daniel L. Druffel, Jack D. Sundberg, Jacob T. Pawlik, Scott C. Warren,
    Journal of the American Chemical Society 141 (2019) 10300-10308 ( abstract )
  68. Yani Liu et al.,
    Realization of Strained Stanene by Interface Engineering,
    Journal of Physical Chemistry Letters 10 (2019) 1558-1565 ( abstract )
  69. Douxing Pan, Changsong Liu, Gui-Bin Liu, Song Feng, Yugui Yao,
    Physical Fingerprints of the 2O-tαP Phase in Phosphorene Stacking,
    Journal of Physical Chemistry Letters 10 (2019) 3190-3196 ( abstract )
  70. Huajie Xu et al.,
    Relationship between Energetic Performance and Clustering Effects on Incremental Nitramine Groups: A Theoretical Perspective,
    Journal of Physical Chemistry A 123 (2019) 742-749 ( abstract )
  71. Cesar Leroy, Ryan Johannson, and David L. Bryce,
    121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography,
    Journal of Physical Chemistry A 123 (2019) 1030-1043 ( abstract )
  72. Francisco Colmenero, Rafael Escribano,
    Thermodynamic, Raman Spectroscopic, and UV–Visible Optical Characterization of the Deltic, Squaric, and Croconic Cyclic Oxocarbon Acids,
    Journal of Physical Chemistry A 123 (2019) 4241-4261 ( abstract )
  73. Laura E. Ratcliff, W. Scott Thornton, Alvaro Vazquez Mayagoitia, Nichols A. Romero,
    Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach,
    Journal of Physical Chemistry A 123 (2019) 4465-4474 ( abstract )
  74. Yijue Xu, Bulat Gabidullin, David L. Bryce,
    Single-Crystal NMR Characterization of Halogen Bonds,
    Journal of Physical Chemistry A 123 (2019) 6194-6209 ( abstract )
  75. Kelly Machado, Didier Zanghi, Mathieu Salanne, and Catherine Bessada,
    Structural, Dynamic, and Thermodynamic Study of KF-AlF3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations,
    Journal of Physical Chemistry C 123 (2019) 2147-2156 ( abstract )
  76. Yuqiong Li, Jianhua Chen, Ye Chen, Yangge Zhu, and Yingchao Liu,
    DFT Simulation on Interaction of H2O Molecules with ZnS and Cu-Activated Surfaces,
    Journal of Physical Chemistry C 123 (2019) 3048-3057 ( abstract )
  77. Gary Wan, Mattia Cattelan, and Neil A. Fox,
    Electronic Structure Tunability of Diamonds by Surface Functionalization,
    Journal of Physical Chemistry C 123 (2019) 4168-4177 ( abstract )
  78. C. He, J. H. Zhang, W. X. Zhang, and T. T. Li,
    GeSe/BP van der Waals Heterostructures as Promising Anode Materials for Potassium-Ion Batteries,
    Journal of Physical Chemistry C 123 (2019) 5157-5163 ( abstract )
  79. S. R. Popuri et al.,
    Phonon-Glass and Heterogeneous Electrical Transport in A-Site-Deficient SrTiO3,
    Journal of Physical Chemistry C 123 (2019) 5198-5208 ( abstract )
  80. Y. Guo, H. Li, S. J. Clark, and J. Robertson,
    Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators,
    Journal of Physical Chemistry C 123 (2019) 5562-5570 ( abstract )
  81. Xiaopeng Wang et al.,
    Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission,
    Journal of Physical Chemistry C 123 (2019) 5890-5899 ( abstract )
  82. Liancheng Wang, Defang Duan, Bin Zhao, Kuo Bao, and Hongyu Yu,
    Structural and Dynamic Properties of the High-Pressure, High-Temperature Phase of Solid Ammonia Borane,
    Journal of Physical Chemistry C 123 (2019) 6326-6332 ( abstract )
  83. Yun Chen, Wang Gao, and Qing Jiang,
    Molecular Switch by Adsorbing the Au6 Cluster on Single-Walled Carbon Nanotubes: Role of Many-Body Effects of vdW Forces,
    Journal of Physical Chemistry C 123 (2019) 9217-9222 ( abstract )
  84. E. Narsimha Rao, G. Vaitheeswaran,
    Structure–Property Correlation Studies of Potassium 4,4'-Bis(dinitromethyl)-3,3'-azofurazanate: A Noncentrosymmetric Primary Explosive,
    Journal of Physical Chemistry C 123 (2019) 10034-10050 ( abstract )
  85. Xian Qin et al.,
    Suppression of Defect-Induced Quenching via Chemical Potential Tuning: A Theoretical Solution for Enhancing Lanthanide Luminescence,
    Journal of Physical Chemistry C 123 (2019) 11151-11161 ( abstract )
  86. Quanguo Jiang, Jianfeng Zhang, Huajie Huang, Yuping Wu, Zhimin Ao,
    Strain Effect on the Dissociation of Water Molecules on Silicene: Density Functional Theory Study,
    Journal of Physical Chemistry C 123 (2019) 11591-11601 ( abstract )
  87. Azuho Tsunoi et al.,
    Improvement of the Thermal Stability of Self-Assembled Monolayers of Isocyanide Derivatives on Gold,
    Journal of Physical Chemistry C 123 (2019) 13681-13686 ( abstract )
  88. Ting Zhao, Qing-Lu Liu, Zong-Yan Zhao,
    High-Throughput Screening Delafossite CuMO2 (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations,
    Journal of Physical Chemistry C 123 (2019) 14292-14302 ( abstract )
  89. Yue Gu et al.,
    Comparative Analysis of Hydrogen Bond Vibrations in Ice VIII and VII,
    Journal of Physical Chemistry C 123 (2019) 14880-14883 ( abstract )
  90. W. X. Zhang et al.,
    Tunable Electronic and Optical Properties of a Planar Hydrogenated AsSi Hybrid Nanosheet: A Potential Wide Water-Splitting Photocatalyst,
    Journal of Physical Chemistry C 123 (2019) 14999-15008 ( abstract )
  91. Masoumeh Mousavi, Elham H. Fini, Albert M. Hung,
    Underlying Molecular Interactions between Sodium Montmorillonite Clay and Acidic Bitumen,
    Journal of Physical Chemistry C 123 (2019) 15513-15522 ( abstract )
  92. Cheng-Rong Hsing, Chun-Ming Chang, Ching Cheng, Ching-Ming Wei,
    Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces,
    Journal of Physical Chemistry C 123 (2019) 15659-15664 ( abstract )
  93. Xuan Wang et al.,
    Structure and Electrical Performance of Na2C6O6 under High Pressure,
    Journal of Physical Chemistry C 123 (2019) 17163-17169 ( abstract )
  94. Chunjin Ren et al.,
    Whether Corrugated or Planar Vacancy Graphene-like Carbon Nitride (g-C3N4) Is More Effective for Nitrogen Reduction Reaction?
    Journal of Physical Chemistry C 123 (2019) 17296-17305 ( abstract )
  95. Feng Liu, Jinxin Dai, Jing Liu, Yingju Yang, and Ruixue Fang,
    Density Functional Theory Study on the Reaction Mechanism of Spinel CoFe2O4 with CO during Chemical-Looping Combustion,
    Journal of Physical Chemistry C 123 (2019) 17335-17342 ( abstract )
  96. Sooyeon Kim, Maria C. Marcano, and Udo Becker,
    Mechanistic Study of Wettability Changes on Calcite by Molecules Containing a Polar Hydroxyl Functional Group and Nonpolar Benzene Rings,
    Langmuir 35 (2019) 2527-2537 ( abstract )
  97. Sean T. Holmes and Robert W. Schurko,
    A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations,
    Journal of Chemical Theory and Computation 15 (2019) 1785-1797 ( abstract )
  98. Max Veit et al.,
    Equation of State of Fluid Methane from First Principles with Machine Learning Potentials,
    Journal of Chemical Theory and Computation 15 (2019) 2574-2586 ( abstract )
  99. Gang Wu et al.,
    Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules,
    The Journal of Chemical Physics 150 (2019) 044507 ( abstract )
  100. S. Sturniolo and J. R. Yates,
    The Lorentz sphere visualised,
    The Journal of Chemical Physics 150 (2019) 094103 ( abstract )
  101. Stela Makri, Christoph Ortner, and James R. Kermode,
    A preconditioning scheme for minimum energy path finding methods,
    The Journal of Chemical Physics 150 (2019) 094109 ( abstract )
  102. Q. L. Lin et al.,
    A first-principles study on magnetic properties of the intrinsic defects in wurtzite ZnO,
    The Journal of Chemical Physics 150 (2019) 094704 ( abstract )
  103. Simone Sturniolo, Leandro Liborio, and Samuel Jackson,
    Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals,
    The Journal of Chemical Physics 150 (2019) 154301 ( abstract )
  104. Albert P. Bartok and Jonathan R. Yates,
    Regularized SCAN functional,
    The Journal of Chemical Physics 150 (2019) 161101 ( abstract )
  105. Yang Zhou, Huihui Xiong, Yanhong Yin and Shengwen Zhong,
    First principles study of surface properties and oxygen adsorption on the surface of Al3Ti intermetallic alloys,
    RSC Advances 9 (2019) 1752-1758 ( abstract )
  106. Hongxia Bu et al.,
    The role of sp2 and sp3 hybridized bonds on the structural, mechanical, and electronic properties in a hard BN framework,
    RSC Advances 9 (2019) 2657-2665 ( abstract )
  107. Ruonan Yin et al.,
    Multifunctional property exploration: Bi4O5I2 with high visible light photocatalytic performance and a large nonlinear optical effect,
    RSC Advances 9 (2019) 4539-4544 ( abstract )
  108. Shih-Hsuan Tai and Bor Kae Chang,
    Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction,
    RSC Advances 9 (2019) 6035-6041 ( abstract )
  109. Dehe Zhao, Wei Gao, Yujing Li, Yuyuan Zhang and Hong Yin,
    The electronic properties and band-gap discontinuities at the cubic boron nitride/diamond hetero-interface,
    RSC Advances 9 (2019) 8435-8443 ( abstract )
  110. Tripti Mandal et al.,
    Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts,
    RSC Advances 9 (2019) 9663-9677 ( abstract )
  111. Muhammad Azeem et al.,
    Elastic and hydrostatic behaviour of a zinc dietary supplement, zinc glycinate hydrate,
    RSC Advances 9 (2019) 13153-13158 ( abstract )
  112. Francisco Colmenero et al.,
    Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite,
    RSC Advances 9 (2019) 15323-15334 ( abstract )
  113. Chao Cheng et al.,
    Broadband terahertz recognizing conformational characteristics of a significant neurotransmitter γ-aminobutyric acid,
    RSC Advances 9 (2019) 20240-20247 ( abstract )
  114. H. M. Titi et al.,
    Hypergolic zeolitic imidazolate frameworks (ZIFs) as next-generation solid fuels: Unlocking the latent energetic behavior of ZIFs,
    Science Advances 5 (2019) eaav9044 ( abstract )
  115. Ming Wen et al.,
    Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A3Al2(PO4)3 (A = Rb, K),
    Inorganic Chemistry Frontiers 6 (2019) 504-510 ( abstract )
  116. Zhizhong Zhang, Ying Wang, Hao Li, Zhihua Yang and Shilie Pan,
    BaB8O12F2: a promising deep-UV birefringent material,
    Inorganic Chemistry Frontiers 6 (2019) 546-549 ( abstract )
  117. Baolin Wu et al.,
    Fluoroborophosphates: a family of potential deep ultraviolet NLO materials,
    Inorganic Chemistry Frontiers 6 (2019) 723-730 ( abstract )
  118. Qiong Liu et al.,
    LiGeBO4: a nonlinear optical material with a balance between deep-ultraviolet cut-off edge and large SHG response induced by hand-in-hand tetrahedra,
    Inorganic Chemistry Frontiers 6 (2019) 914-919 ( abstract )
  119. Zixiu Lu et al.,
    Sn2B7O12F with a 2[B14O24]6− layer constructed from the unprecedented [B7O16]11− fundamental building block,
    Inorganic Chemistry Frontiers 6 (2019) 996-1002 ( abstract )
  120. Tuohetijiang Baiheti et al.,
    From centrosymmetric to noncentrosymmetric: cation-directed structural evolution in X3ZnB5O10 (X = Na, K, Rb) and Cs12Zn4(B5O10)4 crystals,
    Inorganic Chemistry Frontiers 6 (2019) 1461-1467 ( abstract )
  121. Junjie Guan et al.,
    Drastic photoluminescence modulation of an organic molecular crystal with high pressure,
    Materials Chemistry Frontiers 3 (2019) 1510-1517 ( abstract )
  122. Kai Li et al.,
    Electronic structures and elastic properties of a family of metal-free perovskites,
    Materials Chemistry Frontiers 3 (2019) 1678-1685 ( abstract )
  123. Jamal Dabachi et al.,
    Insight into the factors influencing NMR parameters in crystalline materials from the KF-YF3 binary system,
    Dalton Transactions 48 (2019) 587-601 ( abstract )
  124. Jian Lu et al.,
    Efficient X-ray scintillating lead(II)-based MOFs derived from rigid luminescent naphthalene motifs,
    Dalton Transactions 48 (2019) 1722-1731 ( abstract )
  125. Jianxu Hu et al.,
    Enhanced deep-red emission from Mn4+/Mg2+ co-doped CaGdAlO4 phosphors for plant cultivation,
    Dalton Transactions 48 (2019) 2455-2466 ( abstract )
  126. Jianian Cheng, Binghua Lei, Chen Zhou, Shilie Pan and Zhihua Yang,
    Adjustable optical nonlinearity in d10 cations containing chalcogenides via dp hybridization interaction,
    Dalton Transactions 48 (2019) 2592-2592 ( abstract )
  127. Hai-Ying Luo, Jian Zhou and Hua-Hong Zou,
    A series of new vanadium(III) chalcogenido-antimonates: an unusual seven-coordinate nitro-selenidovanadium(III) complex,
    Dalton Transactions 48 (2019) 3090-3097 ( abstract )
  128. Jian Zhang et al.,
    Ce3+ self-doped CeOx/FeOCl: an efficient Fenton catalyst for phenol degradation under mild conditions,
    Dalton Transactions 48 (2019) 3476-3485 ( abstract )
  129. Qi Wu et al.,
    Synthesis, crystal structures and nonlinear optical properties of β-RbCdI3·H2O and CsCdI3·H2O,
    Dalton Transactions 48 (2019) 6787-6793 ( abstract )
  130. Shujuan Han, Hao Li, Zhihua Yang, H. H. Yu and Shilie Pan,
    Three new phosphates, Cs8Pb4(P2O7)4, CsLi7(P2O7)2 and LiCa(PO3)3: structural comparison, characterization and theoretical calculation,
    Dalton Transactions 48 (2019) 8948-8954 ( abstract )
  131. Cheng-Yang Yue et al.,
    Organic cation directed one-dimensional cuprous halide compounds: syntheses, crystal structures and photoluminescence properties,
    Dalton Transactions 48 (2019) 10151-10159 ( abstract )
  132. Sergey V. Bondarchuk,
    A unified model of impact sensitivity of metal azides,
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    Synergistic Electrocatalytic Nitrogen Reduction Enabled by Confinement of Nanosized Au Particles onto a Two-Dimensional Ti3C2 Substrate,
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  289. Go Iijima, Tomohiko Inomata, Hitoshi Yamaguchi, Miho Ito, Hideki Masuda,
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    Crystal structure of Cr4AlB4: A new MAB phase compound discovered in Cr-Al-B system,
    Journal of Materials Science & Technology 35 (2019) 530-534 ( abstract )
  374. Wei Sun, Fuzhi Dai, Huimin Xiang, Jiachen Liu, Yanchun Zhou,
    General trends in surface stability and oxygen adsorption behavior of transition metal diborides (TMB2),
    Journal of Materials Science & Technology 35 (2019) 584-590 ( abstract )
  375. Fu-Zhi Dai, Huimin Xiang, Yinjie Sun, Yanchun Zhou,
    M2M'AlB4 (M = Mn, Fe, Co, M' = Cr, Mo, W): Theoretical predicted ordered MAB phases with Cr3AlB4 crystal structure,
    Journal of Materials Science & Technology 35 (2019) 1432-1438 ( abstract )
  376. Linggen Kong, Inna Karatchevtseva, Hanliang Zhu, Meng Jun Qin, Zaynab Aly,
    Synthesis and microstructure characterization of tetragonal Zr1-xTixO2 (x=0-1) solid solutions,
    Journal of Materials Science & Technology 35 (2019) 1966-1976 ( abstract )
  377. Lei Liu, Yanju Ji, Liqiang Liu,
    First principles calculation of electronic, phonon and thermal properties of hydrogenated germanene,
    Bulletin of Materials Science 42 (2019) 157 ( abstract )
  378. Andrew J. Adamczyk,
    First-principles analysis of acetonitrile reaction pathways to primary, secondary, and tertiary amines on Pd(111),
    Surface Science 682 (2019) 84-98 ( abstract )
  379. Zhen Jiao et al.,
    Structural and electronic properties of the α-GeSe surface,
    Surface Science 686 (2019) 17-21 ( abstract )
  380. Feng Zhou, Ningbo Liao, Miao Zhang, Wei Xue,
    Lithiation behavior of graphene-silicon composite as high performance anode for lithium-ion battery: A first principles study,
    Applied Surface Science 463 (2019) 610-615 ( abstract )
  381. Kan Zhang, Weihan Wang, Baowei Wang, Xinbin Ma, Zhenhua Li,
    Promoted effect of cobalt on surface (010) of MoS2 for CO methanation from a DFT study,
    Applied Surface Science 463 (2019) 635-646 ( abstract )
  382. Hua Ning, Xingyu Zhou, Ziyan Zhang, Wenzheng Zhou, Jin Guo,
    Ni catalytic effects for the enhanced hydrogenation properties of Mg17Al12(110) surface,
    Applied Surface Science 464 (2019) 644-650 ( abstract )
  383. Peng Xi, Changxing Shi, Pingke Yan, Wenli Liu, Ligang Tang,
    DFT study on the influence of sulfur on the hydrophobicity of pyrite surfaces in the process of oxidation,
    Applied Surface Science 466 (2019) 964-969 ( abstract )
  384. Chen Jun, Min Fan-fei, Liu Ling-yun,
    The interactions between fine particles of coal and kaolinite in aqueous, insights from experiments and molecular simulations,
    Applied Surface Science 467-468 (2019) 12-21 ( abstract )
  385. So-Dam Sohn, Su Hwan Kim, Sang Kyu Kwak, Hyung-Joon Shin,
    Defect-associated adsorption of monoethanolamine on TiO2(1 1 0): An alternative way to control the work function of oxide electrode,
    Applied Surface Science 467-468 (2019) 1213-1218 ( abstract )
  386. Honggang Sun, Zhixue Tian, Guoli Zhou, Junmeng Zhang, Pan Li,
    Exploring the effects of crystal facet in Bi2WO6/BiOCl heterostructures on photocatalytic properties: A first-principles theoretical study,
    Applied Surface Science 469 (2019) 125-134 ( abstract )
  387. Chenliang Peng, Yihang Zhong, Guanshi Wang, Fanfei Min, Lei Qin,
    Atomic-level insights into the adsorption of rare earth Y(OH)3-nn+ (n=1-3) ions on kaolinite surface,
    Applied Surface Science 469 (2019) 357-367 ( abstract )
  388. Xingzhi Pang et al.,
    Adsorption and migration behavior of molybdenum atom on graphite (0001) surface,
    Applied Surface Science 470 (2019) 1064-1070 ( abstract )
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    Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study,
    Applied Surface Science 471 (2019) 309-317 ( abstract )
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    Interaction between Cu and Cr coadsorption on MnS inclusions in low alloy steels,
    Applied Surface Science 471 (2019) 425-434 ( abstract )
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    Study on the surface activity of t-YSZ nanomaterials by first-principles calculation,
    Applied Surface Science 471 (2019) 1072-1082 ( abstract )
  392. Jing Liu, Jiao Yin, Bo Feng, Fan Li, Fu Wang,
    One-pot synthesis of unprotected PtPd nanoclusters with enhanced catalytic activity, durability, and methanol-tolerance for oxygen reduction reaction,
    Applied Surface Science 473 (2019) 318-325 ( abstract )
  393. A. Akca, A.E. Genc, B. Kutlu,
    BH4 dissociation on various metal (111) surfaces: A DFT study,
    Applied Surface Science 473 (2019) 681-692 ( abstract )
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    Comparison of geometry models in the study of perovskite heterostructures,
    Applied Surface Science 475 (2019) 185-190 ( abstract )
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    Tuning electronic properties of InSe/arsenene heterostructure by external electric field and uniaxial strain,
    Applied Surface Science 475 (2019) 839-846 ( abstract )
  396. Jun Chen, Fan-fei Min, Ling-yun Liu, Chun-fu Liu,
    Mechanism research on surface hydration of kaolinite, insights from DFT and MD simulations,
    Applied Surface Science 476 (2019) 6-15 ( abstract )
  397. Xiaoying Hu, Qi Zhang, Shansheng Yu,
    Theoretical insight into the hydrogen adsorption on MoS2 (MoSe2) monolayer as a function of biaxial strain/external electric field,
    Applied Surface Science 478 (2019) 857-865 ( abstract )
  398. T.T. Li, C.He, W.X. Zhang, M. Cheng,
    Enhanced catalytic CO oxidation by Cu13-mNim (m=0, 1, 13) clusters at ambient temperatures with more active sites and distinct mechanistic pathways,
    Applied Surface Science 479 (2019) 39-46 ( abstract )
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    A DFT study on CO methanation over the activated basal plane from a strained two-dimensional nano-MoS2,
    Applied Surface Science 479 (2019) 360-367 ( abstract )
  400. Lei Liu, Yu Diao, Sihao Xia,
    Cs and Cs-O co-adsorption on Zn-doped GaAs nanowire surfaces: A first-principles calculations,
    Applied Surface Science 479 (2019) 582-589 ( abstract )
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    Formation abilities of nano-twin and ε-martensite in laser surface modification of a mid-carbon steel,
    Applied Surface Science 479 (2019) 634-638 ( abstract )
  402. Yanxin Guo, Riming Hu, Xiaolong Zhou, Jie Yu, Lihui Wang,
    A first principle study on the adsorption of H2O2 on CuO (111) and Ag/CuO(111) surface,
    Applied Surface Science 479 (2019) 989-996 ( abstract )
  403. Bao Li, Shengyu Liu, Jianying Guo, Lei Zhang, Xiaole Sun,
    Increase in wettability difference between organic and mineral matter to promote low-rank coal flotation by using ultrasonic treatment,
    Applied Surface Science 481 (2019) 454-459 ( abstract )
  404. Zhan-Ju Jia, Zong-Yan Zhao,
    Properties of phase transition and interfaces of Cu2ZnSnS4 with hetero-phase junctions,
    Applied Surface Science 481 (2019) 1044-1052 ( abstract )
  405. Fengxi Yu, Lei Zhang, Fan Jiang,
    Rationalizing the control of interfacial charge transfer directions in halide perovskite materials via additives: A first principles investigation,
    Applied Surface Science 481 (2019) 1178-1184 ( abstract )
  406. Chunyu Cheng, Hejun Li, Qiangang Fu,
    Effect of stretching on the initial oxidation of 3C-SiC nanowire by first-principle simulation,
    Applied Surface Science 483 (2019) 170-177 ( abstract )
  407. Lucia Mydlova, Kamil Kluza, Maros Halama, Malgorzata Makowska-Janusik,
    Anti-corrosive surface effect of ascorbic acid caused on the ZnO nanoparticles — Experimental and theoretical investigations,
    Applied Surface Science 483 (2019) 562-571 ( abstract )
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    Wetting mechanism of CMAS melt on YSZ surface at high temperature: First-principles calculation,
    Applied Surface Science 483 (2019) 811-818 ( abstract )
  409. Yuan You, Jihong Yan, Mufu Yan,
    Atomistic diffusion mechanism of rare earth carburizing/nitriding on iron-based alloy,
    Applied Surface Science 484 (2019) 710-715 ( abstract )
  410. Yufei Zhai, Yang Zhang, Jiao Yin, Xiaoyun Fan,
    Enhanced photocatalytic property of Ag loaded on well-defined ferroelectric Na3VO2B6O11 crystals under visible light irradiation,
    Applied Surface Science 484 (2019) 981-989 ( abstract )
  411. Lei Zhang, Bo Wu, Qingfang Li, Jingfa Li,
    Molecular engineering lithium sulfur battery cathode based on small organic molecules: An ab-initio investigation,
    Applied Surface Science 484 (2019) 1184-1190 ( abstract )
  412. Yong-Dong Zhou, Zong-Yan Zhao,
    Interfacial structure and properties of TiO2 phase junction studied by DFT calculations,
    Applied Surface Science 485 (2019) 8-21 ( abstract )
  413. Mengmeng Zhen, Juan Wang, Sheng-qi Guo, Boxiong Shen,
    Vertically aligned nanosheets with MoS2/N-doped-carbon interfaces enhance lithium-ion storage,
    Applied Surface Science 487 (2019) 285-294 ( abstract )
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    Effect of WO3 doping on the mechanism of mercury oxidation by HCl over V2O5/TiO2 (001) surface: Periodic density functional theory study,
    Applied Surface Science 487 (2019) 369-378 ( abstract )
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    New physical insight in structural and electronic properties of InSb nano-sheet being rolled up into single-wall nanotubes,
    Applied Surface Science 487 (2019) 550-557 ( abstract )
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    Mechanism insights into Hg(II) adsorption on kaolinite(001) surface: A density functional study,
    Applied Surface Science 488 (2019) 494-502 ( abstract )
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    N2 reduction using single transition-metal atom supported on defective WS2 monolayer as promising catalysts: A DFT study,
    Applied Surface Science 489 (2019) 684-692 ( abstract )
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    First-principles calculations of the effect of Ge content on the electronic, mechanical and acoustic properties of Li17Si4-xGex,
    Current Applied Physics 19 (2019) 663-669 ( abstract )
  419. Weibin Zhang, Zhijun Zhang, Soo Ho Choi, Woochul Yang,
    Facile enhancement of photocatalytic efficiency of g-C3N4 by Li-intercalation,
    Catalysis Today 321-322 (2019) 67-73 ( abstract )
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    Structural, electronic and magnetic properties of Ca, Sr and Ba heterovalent A-site ion substitution in BiFeO3 with different Fe oxidation states,
    Materials Today-Proceedings 7 (2019) 686-691 ( abstract )
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    Luminescence Properties of Undoped Langasite Crystals,
    Physics of the Solid State 61 (2019) 307-314 ( abstract )
  422. Uttam Kumar Chowdhury, Tapas Chandra Saha,
    An ab-initio Investigation: The Physical Properties of ScIr2 Superconductor,
    Physics of the Solid State 61 (2019) 530-536 ( abstract )
  423. V. G. Yarzhemsky, S. V. Murashov, A. D. Izotov,
    Electronic Structure and Ferromagnetic Transition Temperature of Ga1-xMnxAs in the Nonempirical Local Exchange Method,
    Inorganic Materials 55 (2019) 1-8 ( abstract )
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    Binding Mode of Malonic Acid on the IrO2 Surface,
    Journal of Structural Chemistry 60 (2019) 7-12 ( abstract )
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    Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters,
    Journal of Structural Chemistry 60 (2019) 412-419 ( abstract )
  426. Hongjian Tang, Chunfeng Li, Yufeng Duan, Chun Zhu, Liang Cai,
    Combined experimental and theoretical studies on adsorption mechanisms of gaseous mercury(II) by calcium-based sorbents: The effect of unsaturated oxygen sites,
    Science of the Total Environment 656 (2019) 937-945 ( abstract )
  427. Yanyan Ma, Yanqing Shen, Xu Gao, Shengyao Wu, Zhongxiang Zhou,
    First-principles investigation on hydrogen evolution reaction in KNbO3 (100)/g-C3N4 heterojunction,
    Applied Catalysis A: General 582 (2019) 117103 ( abstract )
  428. Samuel Osei-Bonsu Oppong, Francis Opoku, Penny Poomani Govender,
    Tuning the electronic and structural properties of Gd-TiO2-GO nanocomposites for enhancing photodegradation of IC dye: The role of Gd3+ ion,
    Applied Catalysis B: Environmental 243 (2019) 106-120 ( abstract )
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    Experimental and DFT insights of the Zn-doping effects on the visible-light photocatalytic water splitting and dye decomposition over Zn-doped BiOBr photocatalysts,
    Applied Catalysis B: Environmental 243 (2019) 502-512 ( abstract )
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    Controlled synthesis of 3D porous structured cobalt-iron based nanosheets by electrodeposition as asymmetric electrodes for ultra-efficient water splitting,
    Applied Catalysis B: Environmental 244 (2019) 583-593 ( abstract )
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    Unveiling the origin of boosted photocatalytic hydrogen evolution in simultaneously (S, P, O)-Codoped and exfoliated ultrathin g-C3N4 nanosheets,
    Applied Catalysis B: Environmental 248 (2019) 84-94 ( abstract )
  432. Dewen Wang, Qun Li, Ce Han, Zhicai Xing, Xiurong Yang,
    Single-atom ruthenium based catalyst for enhanced hydrogen evolution,
    Applied Catalysis B: Environmental 249 (2019) 91-97 ( abstract )
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    One-pot synthesis of porous 1T-phase MoS2 integrated with single-atom Cu doping for enhancing electrocatalytic hydrogen evolution reaction,
    Applied Catalysis B: Environmental 251 (2019) 87-93 ( abstract )
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    Crystallization, cyanamide defect and ion induction of carbon nitride: Exciton polarization dissociation, charge transfer and surface electron density for enhanced hydrogen evolution,
    Applied Catalysis B-Environmental 251 (2019) 206-212 ( abstract )
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    A study of the synergistic effects of Mn/steam on CO2 capture performance of CaO by experiment and DFT calculation,
    Greenhouse Gases-Science and Technology 9 (2019) 409-423 ( abstract )
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    Catalytic oxidation of ethyl acetate over Ru-Cu bimetallic catalysts: Further insights into reaction mechanism via in situ FTIR and DFT studies,
    Journal of Catalysis 369 (2019) 482-492 ( abstract )
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    Mechanistic insights on Zn(II)−Co(III) double metal cyanide-catalyzed ring-opening polymerization of epoxides,
    Journal of Catalysis 372 (2019) 86-102 ( abstract )
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    Study the photocatalytic mechanism of the novel Ag/p-Ag2O/n-BiVO4 plasmonic photocatalyst for the simultaneous removal of BPA and chromium(VI),
    Chemical Engineering Journal 361 (2019) 1352-1362 ( abstract )
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    Simultaneous removal of tetracycline and Cr(VI) by a novel three-dimensional AgI/BiVO4 p-n junction photocatalyst and insight into the photocatalytic mechanism,
    Chemical Engineering Journal 364 (2019) 716-725 ( abstract )
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    Boosting photocatalytic oxidation on graphitic carbon nitride for efficient photocatalysis by heterojunction with graphitic carbon units,
    Chemical Engineering Journal 370 (2019) 875-884 ( abstract )
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    Efficient removal of Hg0 from simulated flue gas by novel magnetic Ag2WO4/BiOI/CoFe2O4 photocatalysts,
    Chemical Engineering Journal 373 (2019) 780-791 ( abstract )
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    Degradation of organic pollutants by peroxymonosulfate activated by MnO2 with different crystalline structures: Catalytic performances and mechanisms,
    Chemical Engineering Journal 374 (2019) 170-180 ( abstract )
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    Understanding the zinc incorporation into silicate clinker during waste co-disposal of cement kiln: A density functional theory study,
    Journal of Cleaner Production 232 (2019) 329-336 ( abstract )
  444. Zhengbing Xiao, Jiawei Hu, Yu Liu, Fang Dong, Yuanchun Huang,
    Segregation of Sc and its effects on the strength of Al Σ5 (210) [100] symmetrical tilt grain boundary,
    Materials Science and Engineering: A 756 (2019) 389-395 ( abstract )
  445. Xiaoming Cui, Zhilei Yu, Fei Liu, Zhaoxin Du, Pucun Bai,
    Influence of secondary phases on crack initiation and propagation during fracture process of as-cast Mg-Al-Zn-Nd alloy,
    Materials Science and Engineering: A 759 (2019) 708-714 ( abstract )
  446. Qianqian Wang, Xiaomei Gu, Hao Zhou, Xin Chen, Xiaodong Shen,
    Cation substitution induced reactivity variation on the tricalcium silicate polymorphs determined from first-principles calculations,
    Construction and Building Materials 216 (2019) 239-248 ( abstract )
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    A Photostimulated BaSi2O5:Eu2+,Nd3+ Phosphor‐in‐Glass for Erasable‐Rewritable Optical Storage Medium,
    Laser & Photonics Reviews 13 (2019) 1900006 ( abstract )
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    Design and understanding of dendritic mixed-metal hydroxide nanosheets@N-doped carbon nanotube array electrode for high-performance asymmetric supercapacitors,
    Energy Storage Materials 16 (2019) 632-645 ( abstract )
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    A 3D free-standing thin film based on N, P-codoped hollow carbon fibers embedded with MoP quantum dots as high efficient oxygen electrode for Li-O2 batteries,
    Energy Storage Materials 17 (2019) 226-233 ( abstract )
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    Energy‐Band‐Controlling Strategy to Construct Novel CdxIn1‐xS Solid Solution for Durable Visible Light Photocatalytic Hydrogen Sulfide Splitting,
    Solar RRL 3 (2019) 1800237 ( abstract )
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    Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface,
    International Journal of Hydrogen Energy 44 (2019) 5374-5381 ( abstract )
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    An ab initio study of spectroscopic and thermodynamic characteristics of MgH2 and TiC systems,
    International Journal of Hydrogen Energy 44 (2019) 6756-6762 ( abstract )
  453. Xiao-Hong Li, Hong-Ling Cui, Yong-Liang Yong, Rui-Zhou Zhang,
    Elastic, electronic properties and QTAIM of new H-enriched hydrogen storage material Mg(BH4)2·(NH3)2 (NH3BH3),
    International Journal of Hydrogen Energy 44 (2019) 7414-7421 ( abstract )
  454. Y.Pan, W.M.Guan,
    Origin of enhanced corrosion resistance of Ag and Au doped anatase TiO2,
    International Journal of Hydrogen Energy 44 (2019) 10407-10414 ( abstract )
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    Engineering multiphase for activating electroactive sites for highly efficient hydrogen evolution: Experimental and theoretical investigation,
    International Journal of Hydrogen Energy 44 (2019) 13323-13333 ( abstract )
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    Electrochemical nano-patterning of brass for stable and visible light-induced photoelectrochemical water splitting,
    International Journal of Hydrogen Energy 44 (2019) 14588-14595 ( abstract )
  457. Yong Pan,
    Theoretical discovery of high capacity hydrogen storage metal tetrahydrides,
    International Journal of Hydrogen Energy 44 (2019) 18153-18158 ( abstract )
  458. Jingxiang Low, Benzhe Dai, Tong Tong, Chuanjia Jiang, Jiaguo Yu,
    In Situ Irradiated X‐Ray Photoelectron Spectroscopy Investigation on a Direct Z‐Scheme TiO2/CdS Composite Film Photocatalyst,
    Advanced Materials 31 (2019) 1802981 ( abstract )
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    Engineering Transport in Manganites by Tuning Local Nonstoichiometry in Grain Boundaries,
    Advanced Materials 31 (2019) 1805360 ( abstract )
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    Disassembly of 2D Vertical Heterostructures,
    Advanced Materials 31 (2019) 1805976 ( abstract )
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    Attractive In Situ Self‐Reconstructed Hierarchical Gradient Structure of Metallic Glass for High Efficiency and Remarkable Stability in Catalytic Performance,
    Advanced Functional Materials 29 (2019) 1807857 ( abstract )
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    Photon‐Induced Reversible Phase Transition in CsPbBr3 Perovskite,
    Advanced Functional Materials 29 (2019) 1807922 ( abstract )
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    3D Printing of a Thermo‐ and Solvatochromic Composite Material Based on a Cu(II)–Thymine Coordination Polymer with Moisture Sensing Capabilities,
    Advanced Functional Materials 29 (2019) 1808424 ( abstract )
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    Outstanding Piezoelectric Performance in Lead‐Free 0.95(K,Na)(Sb,Nb)O3‐0.05(Bi,Na,K)ZrO3 Thick Films with Oriented Nanophase Coexistence,
    Advanced Electronic Materials 5 (2019) 1800691 ( abstract )
  465. Chan Wang, Shuhua Liang, Fei Cao,
    Microstructural Evolution and Mechanical Properties of Intermetallics at the CuW/Al Interface with a Ni Interlayer,
    Advanced Engineering Materials 21 (2019) 1801273 ( abstract )
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    BaV2O6·H2O: A nonlinear optical crystal with a large bandgap,
    Optical Materials 88 (2019) 642-647 ( abstract )
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    Insight into interaction mechanisms of binary mixture systems of explosion products (H2O, CO2, and N2) at extreme high pressures and temperatures,
    Chemical Physics Letters 714 (2019) 103-110 ( abstract )
  468. Ai-Hua Cao, Wen-Juan Zhao, Qiong-Yu Zhou, Song-Li Liu, Li-Hua Gan,
    A superhard allotrope of carbon: Ibam-C and its BN phase,
    Chemical Physics Letters 714 (2019) 119-124 ( abstract )
  469. Lei Xu, Lei Zhang, Zhiqiao Chen, Fengxi Yu, Jingfa Li,
    Understanding photoresponsive catechol-based polyoxotitanate molecules: A combined experimental and first principles investigation,
    Chemical Physics Letters 715 (2019) 217-221 ( abstract )
  470. Zhao Jiang, Zhiqiang Wu, Tao Fang, Chunhai Yi,
    Enhancement C-H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(111) surface: A DFT study,
    Chemical Physics Letters 715 (2019) 323-329 ( abstract )
  471. Jie Li, Hui Guo, Hongliang Zhang, Tianshuang Li, Yang Gong,
    First-principles molecular dynamics simulation of the ionic structure and electronic properties of Na3AlF6 molten salt,
    Chemical Physics Letters 718 (2019) 63-68 ( abstract )
  472. Y. Pan, J.L. Chen, M. Wen, W.M. Guan,
    First-principles investigation of structural, mechanical and thermodynamic properties of NiPt2 bimetallic nanomaterial,
    Chemical Physics Letters 719 (2019) 34-38 ( abstract )
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    Structural stability, electronic structure, and superconductivity of cubic sodium hexaboride NaB6 from first-principle calculations,
    Chemical Physics Letters 722 (2019) 80-84 ( abstract )
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    First principle study of the adsorption of formaldehyde molecule on intrinsic and doped BN sheet,
    Chemical Physics Letters 726 (2019) 77-82 ( abstract )
  475. Dianfeng Zhou, Chengqun Qiu,
    Study on the effect of Co doping concentration on optical properties of g-C3N4,
    Chemical Physics Letters 728 (2019) 70-73 ( abstract )
  476. Ali A. Attia, Hamad Rahman Jappor,
    Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications,
    Chemical Physics Letters 728 (2019) 124-131 ( abstract )
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    Probing the effect of Pd coverage towards NH3 decomposition on Cu(100) surface,
    Chemical Physics Letters 729 (2019) 30-36 ( abstract )
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    The interface effect between ZIXLIB crystal surface and C60: Strong charge-transfer (CT) vs weak CT state,
    Chemical Physics Letters 730 (2019) 266-270 ( abstract )
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    First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system,
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    t‐Si64: A Novel Silicon Allotrope,
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    Kinetics of antigorite dehydration: Rapid dehydration as a trigger for lower-plane seismicity in subduction zones,
    American Mineralogist 104 (2019) 282-290 ( abstract )
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    Thermodynamic mixing properties of alunite supergroup minerals: Quantum-mechanical modeling and thermodynamic analysis of sulfate, chromate, selenate, phosphate, and arsenate solid solutions, as well as uranyl incorporation,
    Geochimica et Cosmochimica Acta 248 (2019) 138-160 ( abstract )
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    Manganese speciation in Mn-rich CaCO3: A density functional theory study,
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    Template effects on the pressure-dependent behavior of chabazite-type fluoroaluminophosphates: a computational approach,
    Physics and Chemistry of Minerals 46 (2019) 385-401 ( abstract )
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    Flotation selectivity of N-hexadecanoylglycine in the fluorapatite-dolomite system,
    Minerals Engineering 131 (2019) 353-362 ( abstract )
  488. Yu Diao, Lei Liu, Sihao Xia,
    Exploration the p-type doping mechanism of GaAs nanowires from first-principles study,
    Physics Letters A 383 (2019) 202-209 ( abstract )
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    The effect of anti-site disorder and tetragonal distortion on the electronic structure of Ti2VSb,
    Physics Letters A 383 (2019) 243-247 ( abstract )
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    Theoretical study on UH4, UH8 and UH10 at high pressure,
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    Why cannot all divalent cations completely substitute the Pb cations of CH3NH3PbI3 perovskite?
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    Interfacial wetting behaviors of liquid Ga alloys/FeGa3 based on metallic bond interaction,
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    Homogeneously alloyed nanoparticles of immiscible Ag–Cu with ultrahigh antibacterial activity,
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    Atomic structure and electronic properties of Ag(111)/TiC(111) interface: Insights from first-principles simulations,
    Journal of Physics and Chemistry of Solids 124 (2019) 212-220 ( abstract )
  495. Francisco Colmenero,
    Structural, spectroscopic, and thermodynamic characterization of ammonium oxalate monohydrate mineral using theoretical solid-state methods,
    Journal of Physics and Chemistry of Solids 125 (2019) 31-42 ( abstract )
  496. Xiao-Hong Li, Cai-Hong Xing, Hong-Ling Cui, Rui-Zhou Zhang,
    Elastic and acoustical properties of Cr3AlB4 under pressure,
    Journal of Physics and Chemistry of Solids 126 (2019) 65-71 ( abstract )
  497. Chuanshuai Zhu, Ruike Yang, Bao chai, Qun Wei, Dongyun Zhang,
    Accelerating Pmn21-BAlNP properties prediction by machine learning based on first-principles calculation,
    Journal of Physics and Chemistry of Solids 126 (2019) 224-233 ( abstract )
  498. Yuzhen Fang, Xiangjin Kong, Dongting Wang, Junhai Liu, Shouxin Cui,
    First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite,
    Journal of Physics and Chemistry of Solids 127 (2019) 107-114 ( abstract )
  499. Xiaohong Zhang et al.,
    First-principles study on the stability and properties of β-SiC/Mn+1AlCn (M=Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; n=1,2) interfaces,
    Journal of Physics and Chemistry of Solids 127 (2019) 119-126 ( abstract )
  500. M.A. Hadi, N. Kelaidis, S.H. Naqib, A. Chroneos, A.K.M.A. Islam,
    Mechanical behaviors, lattice thermal conductivity and vibrational properties of a new MAX phase Lu2SnC,
    Journal of Physics and Chemistry of Solids 129 (2019) 162-171 ( abstract )
  501. Chao Liu et al.,
    A first-principles study of novel cubic AlN phases,
    Journal of Physics and Chemistry of Solids 130 (2019) 58-66 ( abstract )
  502. Cheng-Lu Jiang, Wei Zeng, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu,
    First-principles analysis of vibrational modes of calcite, magnesite and dolomite,
    Journal of Physics and Chemistry of Solids 131 (2019) 1-9 ( abstract )
  503. Xingzhi Pang et al.,
    Influence of Nb concentration on the structure, stability, and electronic and mechanical properties of D022 Al3Ti by first-principles calculations and experiments,
    Journal of Physics and Chemistry of Solids 131 (2019) 243-253 ( abstract )
  504. M. A. Hadi et al.,
    Phase stability and physical properties of (Zr1-xNbx)2AlC MAX phases,
    Journal of Physics and Chemistry of Solids 132 (2019) 38-47 ( abstract )
  505. Hongwei Mi et al.,
    Self-healing silicon-sodium alginate-polyaniline composites originated from the enhancement hydrogen bonding for lithium-ion battery: A combined simulation and experiment study,
    Journal of Power Sources 412 (2019) 749-758 ( abstract )
  506. Weijian Qiu et al.,
    Suppressed polysulfide shuttling and improved Li+ transport in LiS batteries enabled by NbN modified PP separator,
    Journal of Power Sources 423 (2019) 98-105 ( abstract )
  507. Zhiqing Xie, Shichao Cheng, Shuwei Li, Hanqin Ding,
    NaCa4V5O17 with isolated V2O7 dimer and V3O10 trimer exhibiting a large birefringence,
    Journal of Solid State Chemistry 269 (2019) 94-99 ( abstract )
  508. Dan Zhao et al.,
    A new diphosphate Li2Na2P2O7: Synthesis, crystal structure, electronic structure and luminescent properties,
    Journal of Solid State Chemistry 269 (2019) 125-131 ( abstract )
  509. Zong-Dong Sun, Yang Chi, Sheng-Ping Guo,
    Cu2EuMQ4 (M=Si, Ge; Q=S, Se): Syntheses, structure study and physical properties determination,
    Journal of Solid State Chemistry 269 (2019) 225-232 ( abstract )
  510. Liping Qiao et al.,
    Density-functional-studying of oP8-, tI16-, and tP4-B2CO physical properties under pressure,
    Journal of Solid State Chemistry 270 (2019) 642-650 ( abstract )
  511. Riccarda Caputo, Adem Tekin,
    Can lithium form phases with molybdenum?
    Journal of Solid State Chemistry 271 (2019) 230-238 ( abstract )
  512. T. Baiheti et al.,
    Four new deep ultraviolet borates with isolated B12O24 groups: Synthesis, structure, and optical properties,
    Journal of Solid State Chemistry 273 (2019) 112-116 ( abstract )
  513. Takuya Yasunaga et al.,
    Synthesis of Ba1−xSrxYSi2O5N and discussion based on structure analysis and DFT calculation,
    Journal of Solid State Chemistry 276 (2019) 266-271 ( abstract )
  514. Zhen-Long Lv, Lei Zhao, Yong Wang, Hai-Yan Wang,
    Ab initio study of the electronic, elastic, vibrational and dielectric properties of KBaBi,
    Journal of Solid State Chemistry 276 (2019) 272-277 ( abstract )
  515. Ephraim Muriithi Kiarii, Krishna Kuben Govender, Messai Adenew Mamo, Penny Poomani Govender,
    The effects of two-dimensional TiSe2 on the thermoelectric, electronic and optical response of Yb14MnSb11/AlSb9Yb11 heterostructures - A theoretical study,
    Journal of Molecular Graphics and Modelling 86 (2019) 179-191 ( abstract )
  516. Mohammed M. Obeid et al.,
    The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations,
    Journal of Molecular Graphics and Modelling 89 (2019) 22-32 ( abstract )
  517. Lei Zhang, Shuai Lin, Bo Wu, Qingfang Li, Jingfa Li,
    Understanding structures and properties of phosphorene/perovskite heterojunction toward perovskite solar cell applications,
    Journal of Molecular Graphics and Modelling 89 (2019) 96-101 ( abstract )
  518. Guozheng Zhao, Dongfang Yang, Jinjian Liu, Jianfeng Jia, Haishun Wu,
    High pressure behavior of crystal [2,2'-bi(1,3,4-oxadiazole)]-5,5'-dinitramide: A DFT investigation,
    Journal of Molecular Graphics and Modelling 90 (2019) 87-93 ( abstract )
  519. Xiaowei Wu, Zhichao Liu, Guangfu Ji, Weihua Zhu,
    Pressure-induced structure, vibrational properties, and initial decomposition mechanisms of δ-HMX crystal: A periodic DFT study,
    Journal of Molecular Graphics and Modelling 90 (2019) 144-152 ( abstract )
  520. Aijaz Rasool Chaudhry, Bakhtiar UlHaq, Shabbir Muhammad, A. Laref, Ahmad Irfand, H. Algarnib,
    Structural, electronic and optical properties of furan based materials at bulk level for photovoltaic applications: A first-principles study,
    Computational and Theoretical Chemistry 1147 (2019) 20-28 ( abstract )
  521. Yuko Hayakawa, Toshihiro Isobe, Sachiko Matsushita, Akira Nakajima,
    Photocatalytic activity of Zr2(WO4)(PO4)2,
    Ceramics International 45 (2019) 1430-1433 ( abstract )
  522. Weizong Bao, Dan Liu, Ping Li, Yonghua Duan,
    Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations,
    Ceramics International 45 (2019) 1857-1867 ( abstract )
  523. Dan Liu, Weizong Bao, Yonghua Duan,
    Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3,
    Ceramics International 45 (2019) 3341-3349 ( abstract )
  524. Zeeshan Tariq et al.,
    First-principles study of electronic and optical properties of sulfur doped tin monoxide: A potential applicant for optoelectronic devices,
    Ceramics International 45 (2019) 7495-7503 ( abstract )
  525. Xian Zhang, Sen Gao, Zhao Li, Honglei Zhao, Qingfeng Zeng,
    First-principles study of the electronic structure and optical properties of Eu2+-M (M = Mn2+, Mg2+, Li+) co-doped γ-AlON phosphor,
    Ceramics International 45 (2019) 7778-7784 ( abstract )
  526. Amir Farzaneh, Ahad Mohammadzadeh, Mehdi D. Esrafili, Omer Mermer,
    Experimental and theoretical study of TiO2 based nanostructured semiconducting humidity sensor,
    Ceramics International 45 (2019) 8362-8369 ( abstract )
  527. Qian Chen et al.,
    Electronic structure and optical properties of La-doped KSr2Nb5O15: A first-principles investigation,
    Ceramics International 45 (2019) 9967-9976 ( abstract )
  528. Chenwei Li, Xin Xu, Quan Gao, Zhenlin Lu,
    First-principle calculations of the effects of CaZrO3-doped on the structure of KNN lead-free ceramics,
    Ceramics International 45 (2019) 11092-11098 ( abstract )
  529. Xudong Zhang et al.,
    Insight into the elastic and anisotropic properties of BiMg2MO6 (M= P, As and V) ceramics from the first-principles calculations,
    Ceramics International 45 (2019) 11136-11140 ( abstract )
  530. Weina Liu, Haoran Sun,
    Pressure and temperature effect of hexagonal phase FeN2: A first-principle study,
    Ceramics International 45 (2019) 11776-11783 ( abstract )
  531. Yupeng Cao, Quansheng Wang, Xianjin Ning, Yanbo Liu,
    Evaluation of the phase stability, and mechanical and thermal properties of Ba(Sr1/3Ta2/3)O3 as a potential ceramic material for thermal barrier coatings,
    Ceramics International 45 (2019) 12989-12993 ( abstract )
  532. Y. Pan, W.M. Guan,
    Exploring the novel structure, elastic and thermodynamic properties of W3Si silicides from first-principles calculations,
    Ceramics International 45 (2019) 15649-15653 ( abstract )
  533. Yan Cui et al.,
    Investigations on ferromagnetism of Li and Mn codoped LiZnN by first‐principles calculations,
    Journal of the American Ceramic Society 102 (2019) 303-309 ( abstract )
  534. Lin Feng, Xuefeng Lu, Tingting Zhao, Shen Dillon,
    The effect of electrochemical cycling on the strength of LiCoO2,
    Journal of the American Ceramic Society 102 (2019) 372-381 ( abstract )
  535. M. Mangir Murshed et al.,
    Thermal properties of 2:1 bismuth borate: Temperature‐dependent characterizations of lone electron pairs,
    Journal of the American Ceramic Society 102 (2019) 2154-2164 ( abstract )
  536. Shuang‐Lun Wang, Yong Pan,
    Insight into the structures, melting points, and mechanical properties of NbSi2 from first‐principles calculations,
    Journal of the American Ceramic Society 102 (2019) 4822-4834 ( abstract )
  537. Chen Yang, Zong‐Yan Zhao,
    Stable structure and electronic properties of Ru1−xTixO2 rutile type solid solutions from DFT calculations,
    Journal of the American Ceramic Society 102 (2019) 4976-4989 ( abstract )
  538. Xiang Lv et al.,
    Enhancing temperature stability in potassium-sodium niobate ceramics through phase boundary and composition design,
    Journal of the European Ceramic Society 39 (2019) 305-315 ( abstract )
  539. Huimin Xiang, Jinming Wang, Yanchun Zhou,
    Theoretical predictions on intrinsic lattice thermal conductivity of ZrB2,
    Journal of the European Ceramic Society 39 (2019) 2982-2988 ( abstract )
  540. Kaixuan Gu, Mingjun Pang, Yongzhong Zhan,
    Insight into interfacial structure and bonding nature of diamond(001)/Cr3C2(001) interface,
    Journal of Alloys and Compounds 770 (2019) 82-89 ( abstract )
  541. Yuki Obukuro, Yuji Okuyama, Go Sakai, Shigenori Matsushima,
    Experimental and theoretical approaches for the investigation of proton conductive characteristics of La1-xBaxYbO3-δ,
    Journal of Alloys and Compounds 770 (2019) 294-300 ( abstract )
  542. P. Barua et al.,
    Effects of transition metals on physical properties of M2BC (M=V, Nb, Mo and Ta): A DFT calculation,
    Journal of Alloys and Compounds 770 (2019) 523-534 ( abstract )
  543. Ling Huang et al.,
    Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O,
    Journal of Alloys and Compounds 770 (2019) 547-554 ( abstract )
  544. Zikun Chen et al.,
    Facile synthesis of self-activated oxyfluorotungstate phosphor with high QE and its thermal quenching,
    Journal of Alloys and Compounds 770 (2019) 559-563 ( abstract )
  545. Xueyan Zhang, Shichao Cheng, Ming Wen, Hongyi Li, Jun Zhang,
    Two new mixed metal borates with the large birefringence in borates system confirmed by a disordered crystal optical calculation method,
    Journal of Alloys and Compounds 771 (2019) 595-601 ( abstract )
  546. Jie Su et al.,
    Understanding the transport and contact properties of metal/BN-MoS2 interfaces to realize high performance MoS2 FETs,
    Journal of Alloys and Compounds 771 (2019) 1052-1061 ( abstract )
  547. Depeng Ji, XiaoYu Chong, Zhen-Hua Ge, Jing Feng,
    First-principles study of pressure-induced phase transformations in thermoelectric Mg2Si,
    Journal of Alloys and Compounds 773 (2019) 988-996 ( abstract )
  548. Wenzhi Sun et al.,
    Electronic structure and photoluminescence properties of a novel single-phased color tunable phosphor KAlGeO4:Bi3+,Eu3+ for WLEDs,
    Journal of Alloys and Compounds 774 (2019) 477-486 ( abstract )
  549. Xingyu Zhou, Dan Huang, Jin Guo, Hua Ning,
    Hydrogenation properties of Mg17Al12 doped with alkaline-earth metal (Be, Ca, Sr and Ba),
    Journal of Alloys and Compounds 774 (2019) 865-872 ( abstract )
  550. Zhaoning Ni et al.,
    Understanding the magnetic structural transition in all-d-metal Heusler alloy Mn2Ni1.25Co0.25Ti0.5,
    Journal of Alloys and Compounds 775 (2019) 427-434 ( abstract )
  551. Sen Gao, Xian Zhang, Qingfeng Zeng, Shiyu Wang,
    First-principles study of elastic, electronic, and optical properties of α-TeO2 under pressure,
    Journal of Alloys and Compounds 776 (2019) 417-427 ( abstract )
  552. Xinke Liu et al.,
    Enhanced thermal conductivity of MoS2/InSe-nanoparticles/MoS2 hybrid sandwich structure,
    Journal of Alloys and Compounds 777 (2019) 1145-1151 ( abstract )
  553. Nabil Hosni, Najwa Bouaniza, Wafa Selmi, Kawther Assili, Hager Maghraoui-Meherzi,
    Synthesis and physico-chemical investigations of AgSbS2 thin films using Doehlert design and under DFT framework,
    Journal of Alloys and Compounds 778 (2019) 913-923 ( abstract )
  554. Y. Pan,
    First-principles investigation of the new phases and electrochemical properties of MoSi2 as the electrode materials of lithium ion battery,
    Journal of Alloys and Compounds 779 (2019) 813-820 ( abstract )
  555. F. Parvin, S.H. Naqib,
    Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation,
    Journal of Alloys and Compounds 780 (2019) 452-460 ( abstract )
  556. M. A. Ali et al.,
    First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide,
    Journal of Alloys and Compounds 781 (2019) 37-46 ( abstract )
  557. Ning Gong et al.,
    Predicted semiconducting beryllium sulfides in 3D and 2D configurations: Insights from first-principles calculations,
    Journal of Alloys and Compounds 781 (2019) 371-377 ( abstract )
  558. Rui Zhang et al.,
    Designing the shock impedance of ZnxMg1-xAl2O4 spinel to match that of Fe via ab initio calculations,
    Journal of Alloys and Compounds 782 (2019) 363-3691 ( abstract )
  559. Xinke Liu et al.,
    Effect of stress layer on thermal properties of SnSe2 few layers,
    Journal of Alloys and Compounds 783 (2019) 226-231 ( abstract )
  560. Hualong Tao et al.,
    First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn2As2,
    Journal of Alloys and Compounds 783 (2019) 387-392 ( abstract )
  561. Md. Taslimur Rahman, Enamul Haque, M. Anwar Hossain,
    Elastic, electronic and thermoelectric properties of Sr3MN (M = Sb, Bi) under pressure,
    Journal of Alloys and Compounds 783 (2019) 593-600 ( abstract )
  562. Chisaki Kuma et al.,
    Reduction of impurity contents in aluminum plates electrodeposited from a dimethylsulfone-aluminum chloride bath,
    Journal of Alloys and Compounds 783 (2019) 919-926 ( abstract )
  563. Weiguang Ran et al.,
    Eu3+ doped (Li, Na, K) LaMgWO6 red emission phosphors: An example to rational design with theoretical and experimental investigation,
    Journal of Alloys and Compounds 785 (2019) 651-659 ( abstract )
  564. Y. Pan, Y.Q. Li, Q.H. Zheng, Y. Xu,
    Point defect of titanium sesquioxide Ti2O3 as the application of next generation Li-ion batteries,
    Journal of Alloys and Compounds 786 (2019) 621-626 ( abstract )
  565. Aydar Rakhmatullin et al.,
    Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations,
    Journal of Alloys and Compounds 786 (2019) 953-959 ( abstract )
  566. Aydar Rakhmatullin et al.,
    Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination,
    Journal of Alloys and Compounds 787 (2019) 1349-1355 ( abstract )
  567. Xinguo Ma et al.,
    Evidence of direct Z-scheme g-C3N4/WS2 nanocomposite under interfacial coupling: First-principles study,
    Journal of Alloys and Compounds 788 (2019) 1-9 ( abstract )
  568. Cheng-Lu Jiang et al.,
    Effects of different phases, compositional change, and doping on ductility improvement of NbAl3 phases,
    Journal of Alloys and Compounds 788 (2019) 172-182 ( abstract )
  569. Shichao Cheng, Xueyan Zhang, Ming-Hsien Lee, Jun Zhang,
    Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds,
    Journal of Alloys and Compounds 788 (2019) 1021-1028 ( abstract )
  570. Changyan Ji et al.,
    Blue-emitting Bi-doped double perovskite Gd2ZnTiO6 phosphor with near-ultraviolet excitation for warm white light-emitting diodes,
    Journal of Alloys and Compounds 788 (2019) 1127-1136 ( abstract )
  571. Yong Pan, Yuqiong Li, Qinghui Zheng,
    Influence of Ir concentration on the structure, elastic modulus and elastic anisotropy of NbIr based compounds from first-principles calculations,
    Journal of Alloys and Compounds 789 (2019) 860-866 ( abstract )
  572. Xingzhi Pang et al.,
    Theoretical understanding of atomic and electronic structures of the ZrC(111)/Cu(111) interface,
    Journal of Alloys and Compounds 791 (2019) 431-437 ( abstract )
  573. Bobo Liu, Jianfeng Yang,
    Mg on adhesion of Al(111)/3C-SiC(111) interfaces from first principles study,
    Journal of Alloys and Compounds 791 (2019) 530-539 ( abstract )
  574. Jun Zhou et al.,
    Structural and electrochemical properties of B-site Ru-doped (La0.8Sr0.2)0.9Sc0.2Mn0.8O3-δ as symmetrical electrodes for reversible solid oxide cells,
    Journal of Alloys and Compounds 792 (2019) 1132-1140 ( abstract )
  575. Tie Yang et al.,
    Strain effect for the newly discovered spin-gapless diamond-like quaternary-type semiconductor CuMn2InSe4,
    Journal of Alloys and Compounds 793 (2019) 302-313 ( abstract )
  576. Hongliang Zhang et al.,
    Selecting substituent elements for LiMnPO4 cathode materials combined with density functional theory (DFT) calculations and experiments,
    Journal of Alloys and Compounds 793 (2019) 360-368 ( abstract )
  577. Qing-Lu Liu, Zong-Yan Zhao, Jian-Hong Yi,
    Interfacial interaction and effects of GaAs/Graphene hetero-structures studied by First-principle calculations,
    Journal of Alloys and Compounds 795 (2019) 351-360 ( abstract )
  578. B. Ghosh et al.,
    ZnO nanorods decorated with nanocrystalline (nc) Au Particles:Electronic structure and magnetic behaviours,
    Journal of Alloys and Compounds 797 (2019) 74-82 ( abstract )
  579. Yuxuan Chen et al.,
    Enhancing thermal properties of few-layer boron nitride by high-k Al2O3 capping layer,
    Journal of Alloys and Compounds 797 (2019) 262-268 ( abstract )
  580. Yongyu Pang, Anyi Zhou, Chensheng Lin, Wendan Cheng, Guo-Liang Chai,
    Ba10In6Zn7S10Se16 and Ba10In6Zn7Se26: Two new infrared nonlinear optical materials with T2 super tetrahedron,
    Journal of Alloys and Compounds 797 (2019) 356-362 ( abstract )
  581. Md. Atikur Rahman, Md. Abdur Razzaque Sarker,
    Synthesis, characterization and physical properties of high quality MgV2O6 crystals by solid-state reaction and ab-initio methods,
    Journal of Alloys and Compounds 797 (2019) 630-639 ( abstract )
  582. Chang Liu, Bing-Hong Chen, Wei-Ren Liu, Jenq-Gong Duh,
    Synthesis and theoretical calculations of N-doped ZnCo2O4 anode for lithium-ion anode via gradient pressure-induced processes and theoretical calculations,
    Journal of Alloys and Compounds 797 (2019) 978-985 ( abstract )
  583. Zhenjiang Li et al.,
    Mountain-like nanostructured 3D Ni3S2 on Ni foam for rechargeable aluminum battery and its theoretical analysis on charge/discharge mechanism,
    Journal of Alloys and Compounds 798 (2019) 500-506 ( abstract )
  584. Depeng Ji, XiaoYu Chong, Jing Feng,
    Electronic, mechanical and hydrogen storage properties of novel Mg3N2,
    Journal of Alloys and Compounds 800 (2019) 8-15 ( abstract )
  585. Qun Wei et al.,
    New stable structures of HeN3 predicted using first-principles calculations,
    Journal of Alloys and Compounds 800 (2019) 505-511 ( abstract )
  586. Zaifa Yang et al.,
    Studies on luminescence properties of double perovskite deep red phosphor La2ZnTiO6:Mn4+ for indoor plant growth LED applications,
    Journal of Alloys and Compounds 802 (2019) 628-635 ( abstract )
  587. Said Maabed, Mohamed Halit, Abdelmadjid Bouhemadou,Abdelnour Benmakhlouf, Mohamed Bouchenafa,
    Equilibrium ground-state properties of the ternary alkali metal coinage metal phosphides K2CuP and K2AgP: New insights from first principles calculations,
    Journal of Alloys and Compounds 804 (2019) 128-138 ( abstract )
  588. Dezhi Yang et al.,
    Effects of Co dopant on the mechanical and magnetic properties of Cr23C6 by using first principles calculation,
    Journal of Alloys and Compounds 804 (2019) 538-548 ( abstract )
  589. H.G. Zhang et al.,
    A theoretical and experimental investigation on the structure and magnetic properties of Mn2CrGa,
    Intermetallics 106 (2019) 71-76 ( abstract )
  590. Zhilin Wu, Wenqin Wang, Xuewen Li, Ming Yan, Yulong Li,
    Microstructure and mechanical properties of Ti-6Al-4V prepared by nickel preplating and electron beam surface remelting,
    Journal of Materials Processing Technology 271 (2019) 420-428 ( abstract )
  591. Yaru Luo et al.,
    Efficient Electrocatalytic N2 Fixation with MXene under Ambient Conditions,
    Joule 3 (2019) 279-289 ( abstract )
  592. Lukasz Szeleszczuk, Dariusz M. Pisklak, Monika Zielinska‐Pisklak,
    How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate,
    Journal of Computational Chemistry 40 (2019) 811-819 ( abstract )
  593. Hiroya Nakata, Shandan Bai,
    Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach,
    Journal of Computational Chemistry 40 (2019) 2000-2012 ( abstract )
  594. Jonathan C. Bennion, Iskander G. Batyrev, Jennifer A. Ciezak‐Jenkins,
    The High‐Pressure Characterization of Melt‐Castable Energetic Materials: 3,3'‐Bis‐Oxadiazole‐5,5'‐Bis‐Methylene Dinitrate,
    Propellants Explosives Pyrotechnics 44 (2019) 160-165 ( abstract )
  595. Biao Yan et al.,
    Thermal Behavior and Detonation Characterization of 3,3‐Dinitroazetidinium Salicylate,
    Propellants Explosives Pyrotechnics 44 (2019) 175-180 ( abstract )
  596. Yongxin Jian et al.,
    Phase stability, mechanical properties and electronic structures of Ti-Al binary compounds by first principles calculations,
    Materials Chemistry and Physics 221 (2019) 311-321 ( abstract )
  597. Shaolin Zhang, Weibin Zhang, Thuy Hang Nguyen, Jiawen Jian, Woochul Yang,
    Synthesis of molybdenum diselenide nanosheets and its ethanol-sensing mechanism,
    Materials Chemistry and Physics 222 (2019) 139-146 ( abstract )
  598. Francis Opoku, Penny Poomani Govender,
    Tuning the electronic properties and interfacial interactions of WS2/ZrO2(001) heterostructures by an external electric field, interlayer coupling and monolayer to few-layer of WS2 sheets,
    Materials Chemistry and Physics 224 (2019) 107-116 ( abstract )
  599. Navaratnarajah Kuganathan, Apostolos Kordatos, Sripathmanathan Anurakavan, Poobalasuntharam Iyngaran, Alexander Chroneos,
    Li3SbO4 lithium-ion battery material: Defects, lithium ion diffusion and tetravalent dopants,
    Materials Chemistry and Physics 225 (2019) 34-41 ( abstract )
  600. Renu Kumari et al.,
    Hierarchically assembled two-dimensional gold-boron nitride-tungsten disulphide nanohybrid interface system for electrobiocatalytic applications,
    Materials Chemistry and Physics 226 (2019) 129-140 ( abstract )
  601. W. Sukkabot,
    Insight into C, Ge and Sn substitution on structural and electronic properties of Li2FeSiO4: Spin density functional theory,
    Materials Chemistry and Physics 229 (2019) 467-473 ( abstract )
  602. Tarek A. Mohamed, Usama A. Soliman, Wajdi M. Zoghaib,
    Raman, infrared and NMR spectra, vibrational assignments and quantum mechanical calculations of centrosymmetric 3,6-Dicholoro-1,2,4,5-tetrazine,
    Journal of Molecular Structure 1178 (2019) 298-304 ( abstract )
  603. Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zieliska-Pisklak, Ewa Jurczak,
    A new polymorph of 17-β-estradiol and the application of different analytical techniques (ssNMR, PXRD, DSC, and FTIR) for its study,
    Journal of Molecular Structure 1183 (2019) 274-280 ( abstract )
  604. Aijaz Rasool Chaudhry et al.,
    Exploring the functional properties of Trimethoxy-Phenylpyridine as efficient optical and nonlinear optical material: A quantum chemical approach,
    Journal of Molecular Structure 1185 (2019) 268-275 ( abstract )
  605. Joanna Hetmanczyk, Lukasz Hetmanczyk, Katarzyna Gassowska,
    Phase transition, structure and reorientational dynamics of H2O ligands and ReO4− anions in [Ba(H2O)3](ReO4)2·H2O,
    Journal of Molecular Structure 1188 (2019) 173-184 ( abstract )
  606. Rajitha Rajan et al.,
    Thermal expansion of energetic material TEX obtained from x-ray diffraction and first principles calculations,
    Journal of Molecular Structure 1195 (2019) 859-862 ( abstract )
  607. Yilin Han et al.,
    Prediction of possible martensitic transformations in all-d-metal Zinc-based Heusler alloys from first-principles,
    Journal of Magnetism and Magnetic Materials 471 (2019) 49-55 ( abstract )
  608. Li Fan, Feng Chen, Zhi-Qian Chen,
    First-principles calculations of magnetism and half-metallic properties of CsYO2 (Y=V, Cr, Mn, Fe, Co, Ni) Heusler alloys,
    Journal of Magnetism and Magnetic Materials 478 (2019) 264-273 ( abstract )
  609. Fanbin Meng, Xiaotong Liu, Qingshuai Li, Hongzhi Luo,
    Phase stability and magnetic properties of hexagonal and cubic Fe2MnGe,
    Journal of Magnetism and Magnetic Materials 482 (2019) 224-228 ( abstract )
  610. Thomas Pope, Werner Hofer,
    A two-density approach to the general many-body problem and a proof of principle for small atoms and molecules,
    Frontiers of Physics 14 (2019) 23604 ( abstract )
  611. Md. Ibrahim Kholil, Md. Tofajjol Hossen Bhuiyan,
    Physical properties of spinel-type superconductors CuRh2S4 and CuRh2Se4: A DFT study,
    Results in Physics 12 (2019) 73-82 ( abstract )
  612. Yilin Han et al.,
    171 Scandium-based full Heusler compounds: A comprehensive study of competition between XA and L21 atomic ordering,
    Results in Physics 12 (2019) 435-446 ( abstract )
  613. T. Chihi, M. Fatmi, B. Ghebouli, M.A. Ghebouli,
    Structural, elastic, thermoelastic and electronic properties of M2O3 (M=Cr, Fe, Al) compounds: Experimental and theoretical study,
    Results in Physics 12 (2019) 725-731 ( abstract )
  614. Pingguo Jiang, Yiyu Xiao, Wenjie Liu, Xiangbiao Yu,
    Hydrogen reduction characteristics of WO3 based on density functional theory,
    Results in Physics 12 (2019) 896-902 ( abstract )
  615. Yong Zeng, Jian Liu, Shan-shan Ru, Shu-ming Wen, Yu Wang,
    DFT study the adsorption of ethyl xanthate on the S-site of Cu-activated sphalerite (110) surface in the presence of water molecule,
    Results in Physics 13 (2019) 102271 ( abstract )
  616. Tingting Guo, Tingting Tan, Li Duan, Zhihui Zhang,
    Effect of rare element Ce doping concentration on resistive switching of HfOx film,
    Journal of Materials Science: Materials in Electronics 30 (2019) 457-462 ( abstract )
  617. Wenxin Wang, Yuyan Ren, Yingmin Li,
    First Principles Study of Structural Stability, Elastic Properties, and Electronic Structures of Y-Doped Mg2Si,
    Journal of Electronic Materials 48 (2019) 1582-1589 ( abstract )
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    Ab Initio Study of Mono-Layer Graphene as an Electronical or Optical Sensor for Detecting B, N, O and F Atoms,
    Journal of Electronic Materials 48 (2019) 4265-4272 ( abstract )
  619. Yong Pan,
    Influence of Oxygen Vacancies on the Electronic and Optical Properties of Zirconium Dioxide from First-Principles Calculations,
    Journal of Electronic Materials 48 (2019) 5154-5160 ( abstract )
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    Electronic Bands and Dielectric Functions of In0.5Tl0.5I Solid State Solution with Structural Defects,
    Journal of Electronic Materials 48 (2019) 5586-5594 ( abstract )
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    A complete catalytic reaction scheme for Hg0 oxidation by HCl over RuO2/TiO2 catalyst,
    Journal of Hazardous Materials 373 (2019) 660-670 ( abstract )
  622. Feng Zhou, Ningbo Liao, Hongming Zhou, Wei Xue,
    Atomic investigation on reversible and irreversible lithium storage in silicon incorporated with multi-layered graphene,
    Materials Letters 244 (2019) 108-110 ( abstract )
  623. Francisco Colmenero,
    Negative area compressibility in oxalic acid dihydrate,
    Materials Letters 245 (2019) 25-28 ( abstract )
  624. Li Jiang, Xiang-Xi Ye, Ren-Duo Liu, Jian-Ping Liang, Zhi-Jun Li,
    Complex twin interfaces in M6C carbides,
    Materials Letters 250 (2019) 167-169 ( abstract )
  625. Zheng Zhang, Qiang Zhao, Mei Huang, Xiaoping Ouyang,
    Adsorption of hazardous gases in nuclear islands on monolayer MoS2 sheet,
    Adsorption 25 (2019) 159-171 ( abstract )
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    Effect of layer and stacking sequence in simultaneously grown 2H and 3R WS2 atomic layers,
    Nanotechnology 30 (2019) 345203 ( abstract )
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    Cr(III)-Doped ZnO Nanoflowers: Synthesis, Mechanism and Enhanced Photocatalytic Activity,
    Journal of Nanoscience and Nanotechnology 19 (2019) 2617-2624 ( abstract )
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    B4C nanoskeleton enabled, flexible lithium-sulfur batteries,
    Nano Energy 58 (2019) 30-39 ( abstract )
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    Nano Energy 62 (2019) 20-29 ( abstract )
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    Blue energy case study and analysis: Attack of chloride ions on chromia passive film on metallic electrode of nanogenerator,
    Nano Energy 62 (2019) 103-110 ( abstract )
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    Cubic Germanium monochalcogenides (π-GeS and π-GeSe): Emerging materials for optoelectronic and energy harvesting devices,
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    Tuning Electronic Properties of Blue Phosphorene/Graphene-Like GaN van der Waals Heterostructures by Vertical External Electric Field,
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    Comparative study of Cs,O coadsorption on Ga0.75Al0.25N (0001) and (001) surfaces,
    Optical and Quantum Electronics 51 (2019) 45 ( abstract )
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    Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles,
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    DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study,
    Chemical Physics 516 (2019) 225-231 ( abstract )
  641. Guijie He, Ilmira Rozahun, Zhi Li, Jun Zhang, Ming-Hsien Lee,
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    Chemical Physics 518 (2019) 101-106 ( abstract )
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    Chemical Physics 523 (2019) 57-62 ( abstract )
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    Synthesis, Computational Studies, Inelastic Neutron Scattering, Infrared and Raman Spectroscopy of Ruthenocene,
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    Density Functional Theory Study on Defect Behavior Related to the Bulk Lifetime of Silicon Crystals for Power Device Application,
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    Insights Into Interfacial Interaction and Its Influence on the Electronic and Optical Properties of Two‐Dimensional WS2/TX2CO2 (TX=Ti, Zr) van der Waals Heterostructures,
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    Structures, Elasticity, and Sensitivity Characteristics of ε‐CL‐20 under High Pressure from First‐Principles Calculations,
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    Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO3 Co‐Doped With Os and N: A GGA+U Investigation,
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    DFT studies of single and multiple molecular adsorption of CH4, SF6 and H2O in Zeolitic-Imidazolate Framework (ZIF-4 and ZIF-6),
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    Systematic materials design for phase-change memory with small density changes for high-endurance non-volatile memory applications,
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    First-principles study on the band gap energy of ZnSexO1-x in the O-rich range,
    Applied Physics Express 12 (2019) 081004 ( abstract )
  661. Zein K. Heiba, Mohamed Bakr Mohamed, Nasser Y. Mostafa,
    Effect of V and Y doping on the structural, optical and electronic properties of CdS (hexagonal and cubic phases),
    Applied Physics A 125 (2019) 132 ( abstract )
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    Spin polarization calculations and related properties of the surfaces of CoVTe alloy and interface with a BeTe semiconductor,
    Applied Physics A 125 (2019) 463 ( abstract )
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    Theoretical study on Sn–Sb-based lead-free solder by ab initio molecular dynamics simulation,
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    Fe, Al, N, S co-doping as a tool for regulating the optical properties of (8, 0) single-walled carbon nanotubes: a first principle study,
    Materials Research Express 6 (2019) 015011 ( abstract )
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    Effects of a vacancy, Cr and Mo on the electronic structure of FeAlΣ3 (10-1) [111] grain boundaries,
    Materials Research Express 6 (2019) 026514 ( abstract )
  668. G Shwetha, A N Arpita Aparajita, Sharat Chandra, N V Chandra Shekar and S Kalavathi,
    Bond length anomaly in TiB2 at high pressure: first principles calculations,
    Materials Research Express 6 (2019) 026531 ( abstract )
  669. Yueqin Wang, Yin Liu, Qian Zhai, Mingxu Zhang and Fanfei Min,
    First principles study on the electronic and magnetic properties in Zn doped BiFe0.9375Mg0.0625O3 with intrinsic defects,
    Materials Research Express 6 (2019) 036104 ( abstract )
  670. Ziwen Cheng, Guangan Zhang, Bozhao Zhan, Fei Ma and Zhibin Lu,
    Tuning the electronic structure of hexagonal boron nitride by carbon atom modification: a feasible strategy to reduce sliding friction,
    Materials Research Express 6 (2019) 036306 ( abstract )
  671. Francisco Colmenero,
    Anomalous mechanical behavior of the deltic, squaric and croconic cyclic oxocarbon acids,
    Materials Research Express 6 (2019) 045610 ( abstract )
  672. J H Camacho-Garcia, J C Moreno-Hernandez, Ma L Ruiz-Peralta, A Bautista-Hernandez and A Escobedo-Morales,
    Ab initio calculations of hardness, elastic, thermodynamic and electronic properties of metal nitrides (XN2; X = Pd, Pt) under high-pressure,
    Materials Research Express 6 (2019) 045904 ( abstract )
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    The electronic, elastic and thermodynamic properties of carbon-and nitrogen-doped Hf2PB: a theoretical approach,
    Materials Research Express 6 (2019) 056507 ( abstract )
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    The adsorption properties of Fe, Co, and Ni atoms on α-WC(0001) surface: a first principles study,
    Materials Research Express 6 (2019) 075609 ( abstract )
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    Tunable electronic and optical properties of novel ZnSe/AlP van der Waals heterostructure,
    Materials Research Express 6 (2019) 075907 ( abstract )
  676. Xing-Xing Dong, Jia-Xin Chen, Yong Wang, Zhen-Long Lv and Hai-Yan Wang,
    Electronic, elastic and lattice dynamic properties of the topological Dirac semimetal Na3Bi,
    Materials Research Express 6 (2019) 076308 ( abstract )
  677. Sahar Ramin Gul, Matiullah Khan, Yi Zeng and Bo Wu,
    Understanding the thermodynamic properties of 20% CeO2 stabilized ZrO2 coatings with atomistic modeling and simulations,
    Materials Research Express 6 (2019) 076532 ( abstract )
  678. Sahar Ramin Gul, Matiullah Khan, Yi Zeng and Bo Wu,
    Theoretical investigations of electronic and thermodynamic properties of Ce doped La2Zr2O7 pyrochlore,
    Materials Research Express 6 (2019) 085210 ( abstract )
  679. Yong Zhou et al.,
    First–principle studies on the electronic structural, thermodynamics and elastic properties of Mg17Al12 intermediate phase under high pressure,
    Materials Research Express 6 (2019) 0865e1 ( abstract )
  680. Aijaz Rasool Chaudhry et al.,
    Effect of extended alkyl auxiliary groups on optical and electronic properties of Benzo[2,1-b:3,4-b':5,6-c'']trithiophene derivatives at bulk level: a first-principles study,
    Materials Research Express 6 (2019) 095102 ( abstract )
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    The first principle study of the effect of Co dopant and C/Cu vacancy defect on the interfacial bonding of graphene-copper composites,
    Materials Research Express 6 (2019) 095621 ( abstract )
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    Electronic structures and optical properties of Ni-doped 4H-SiC: dispersion-corrected density functional theory investigations,
    Materials Research Express 6 (2019) 095911 ( abstract )
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    The structural, electronic and optical properties of novel GaP/ZnS/AlP multilayer heterostructure: first-principles study,
    Materials Research Express 6 (2019) 095912 ( abstract )
  684. U Ozdemir, S Korcak, A Gultekin and M K Ozturk,
    Investigation of structural, electronic, elastic, optical and dynamical properties of Ga1−xAlxN alloys,
    Materials Research Express 6 (2019) 096318 ( abstract )
  685. David Nieto et al.,
    Conformational sieving effect of organic structure-directing agents during the synthesis of zeolitic materials,
    Microporous and Mesoporous Materials 287 (2019) 56-64 ( abstract )
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    Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations,
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    Electronic transport properties of boron and nitrogen pair co-doped 6,6,12-graphyne nanosheet from first principles,
    Physica Scripta 94 (2019) 075801 ( abstract )
  688. Chunying Wang, Ting Zeng, Sipin Zhu and Chuantao Gu,
    Synergistic Mechanism of Rare-Earth Modification TiO2 and Photodegradation on Benzohydroxamic Acid,
    Applied Science 9 (2019) 339 ( abstract )
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    Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds,
    Applied Science 9 (2019) 883 ( abstract )
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    Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys,
    Applied Science 9 (2019) 964 ( abstract )
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    Effects of Impurity Doping on the Luminescence Performance of Mn4+-Doped Aluminates with the Magnetoplumbite-Type Structure for Plant Cultivation,
    Materials 12 (2019) 86 ( abstract )
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    Investigations of the Hydrogen Bonds and Vibrational Spectra of Clathrate Ice XVI,
    Materials 12 (2019) 246 ( abstract )
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    Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses,
    Materials 12 (2019) 432 ( abstract )
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    First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene,
    Materials 12 (2019) 649 ( abstract )
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    Theoretical Study of As2O3 Adsorption Mechanisms on CaO surface,
    Materials 12 (2019) 677 ( abstract )
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    Effect by Diamond Surface Modification on Biomolecular Adhesion,
    Materials 12 (2019) 865 ( abstract )
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    First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides,
    Materials 12 (2019) 967 ( abstract )
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    Hydrogen Embrittlement and Improved Resistance of Al Addition in Twinning-Induced Plasticity Steel: First-Principles Study,
    Materials 12 (2019) 1341 ( abstract )
  699. Dong Chen, Jiwei Geng, Yi Wu, Mingliang Wang and Cunjuan Xia,
    Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation,
    Crystals 9 (2019) 104 ( abstract )
  700. Vladimír Hejtmanek, Martin Dracinsky and Jan Sykora,
    A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions,
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    Zn and P Alloying Effect in Sub-Rapidly Solidified LaFe11.6Si1.4 Magnetocaloric Plates,
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    Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide,
    Molecules 24 (2019) 125 ( abstract )
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    First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine,
    Molecules 24 (2019) 284 ( abstract )
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    First-Principles Study of AlPO4-H3, a Hydrated Aluminophosphate Zeotype Containing Two Different Types of Adsorbed Water Molecules,
    Molecules 24 (2019) 922 ( abstract )
  705. Jiri Czernek and Jiri Brus,
    Exploring Accuracy Limits of Predictions of the 1H NMR Chemical Shielding Anisotropy in the Solid State,
    Molecules 24 (2019) 1731 ( abstract )
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    The Effect of Pressure on Halogen Bonding in 4-Iodobenzonitrile,
    Molecules 24 (2019) 2018 ( abstract )
  707. Peng Xi, Ruixin Ma and Wenli Liu,
    Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry,
    Molecules 24 (2019) 2285 ( abstract )
  708. Young-Il Kim and Patrick M. Woodward,
    Band Gap Modulation of Tantalum(V) Perovskite Semiconductors by Anion Control,
    Catalysts 9 (2019) 161 ( abstract )
  709. Shixiong Zhou et al.,
    First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System,
    Catalysts 9 (2019) 198 ( abstract )
  710. Thobani G. Gambu, R. Kyle Abrahams and Eric van Steen,
    Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions,
    Catalysts 9 (2019) 310 ( abstract )
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    A Mild in-Situ Method to Construct Fe-Doped Cauliflower-Like Rutile TiO2 Photocatalysts for Degradation of Organic Dye in Wastewater,
    Catalysts 9 (2019) 426 ( abstract )
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    A Combined Study of TEM-EDS/XPS and Molecular Modeling on the Aging of THPP, ZPP, and BKNO3 Explosive Charges in PMDs under Accelerated Aging Conditions,
    Energies 12 (2019) 151 ( abstract )
  713. Lewis J. Conway and Andreas Hermann,
    High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond,
    Geosciences 9 (2019) 227 ( abstract )
  714. Nan Nan, Yimin Zhu, Yuexin Han and Jie Liu,
    Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite,
    Minerals 9 (2019) 278 ( abstract )
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    Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective,
    Minerals 9 (2019) 329 ( abstract )
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    The Fluorescent Quenching Mechanism of N and S Co-Doped Graphene Quantum Dots with Fe3+ and Hg2+ Ions and Their Application as a Novel Fluorescent Sensor,
    Nanomaterials 9 (2019) 738 ( abstract )
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    Crystal structure, luminescence enhancement and white LEDs application of NaZnPO4:Eu3+ red phosphors,
    Journal of Luminescence 206 (2019) 260-266 ( abstract )
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    La6Ba4Si6O24F2:Sm3+ novel red-emitting phosphors: Synthesis, photoluminescence and theoretical calculations,
    Journal of Luminescence 206 (2019) 417-425 ( abstract )
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    Luminescence of red-emitting phosphor Rb5Nb3OF18:Mn4+ for warm white light-emitting diodes,
    Journal of Luminescence 210 (2019) 408-412 ( abstract )
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    Origin of luminescence in ZnMoO4 crystals: Insights from spectroscopic studies and electronic structure calculations,
    Journal of Luminescence 211 (2019) 127-137 ( abstract )
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    First-principles study on stability, electronic, mechanical and thermodynamic properties of Al-Cu-RE ternary compounds,
    Solid State Communications 287 (2019) 63-67 ( abstract )
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    First−principles study: Structural, mechanical, electronic and thermodynamic properties of simple−cubic−perovskite (Ba0.62K0.38)(Bi0.92Mg0.08)Os3,
    Solid State Communications 288 (2019) 22-27 ( abstract )
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    Ferromagnetism induced by vacancies in (N, Al)-codoped 6H-SiC,
    Solid State Communications 288 (2019) 28-32 ( abstract )
  724. Lei Liu, Yu Diao, Sihao Xia,
    Tuning the electronic and optical properties of GaAs nanowire (10-10) surfaces by Zn doping: First-principles study,
    Solid State Communications 288 (2019) 43-47 ( abstract )
  725. Lei Kang, Shourui Li, Bo Wang, Xiaoshuang Li,
    The effect of high pressure on the structure and stability of sodium formate: Probed by in situ synchrotron X-ray diffraction technique,
    Solid State Communications 289 (2019) 67-70 ( abstract )
  726. Long Lin et al.,
    Electronic structures and magnetic properties of (La1-xMx)(Ag1-yVy)SO from first principles calculations (M= Sr, Ba),
    Solid State Communications 295 (2019) 32-37 ( abstract )
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    MgCu2-type laves phases CaPt2, SrPd2 and SrPt2: A DFT based ab-initio investigation,
    Solid State Communications 296 (2019) 1-7 ( abstract )
  728. Daqing Xu, Zihan Zhao, Yan Zhang, Yongle Lou, Peixian Li,
    Influence of valence states and vacancy defects on the magnetic properties of Mn doped InN,
    Solid State Communications 297 (2019) 11-16 ( abstract )
  729. Yu Guo et al.,
    Anisotropic elasticity, electronic structure and thermodynamic properties of Al-Fe-Si intermetallic compounds from first principles calculations,
    Solid State Communications 298 (2019) 113643 ( abstract )
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    Insights into dynamic molecular intercalation mechanism for AlC battery by operando synchrotron X-ray techniques,
    Carbon 146 (2019) 528-534 ( abstract )
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    Atomic structure and electronic structure of disordered graphitic carbon nitride,
    Carbon 147 (2019) 483-489 ( abstract )
  732. Xingxing Jiao et al.,
    Amorphous phosphorus-carbon nanotube hybrid anode with ultralong cycle life and high-rate capability for lithium-ion batteries,
    Carbon 148 (2019) 518-524 ( abstract )
  733. Pan Li et al.,
    First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) μ phases,
    Molecular Simulation 45 (2019) 752-758 ( abstract )
  734. Yong Pan and Ping Wang,
    First-principles investigation of the novel structure, elastic and thermodynamic properties of IrAl3 coating,
    Molecular Simulation 45 (2019) 1058-1065 ( abstract )
  735. Tomasz Gubica et al.,
    Influence of acetylation on anomeric effect in methyl glycosides,
    Molecular Physics 117 (2019) 349-358 ( abstract )
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    Thermoelastic properties of deuterated melamine, C3N6D6, between 4.2-320 K at 5 kPa and between 0.1-5.0 GPa at 295 K from neutron powder diffraction and DFT calculations,
    High Pressure Research 39 (2019) 160-178 ( abstract )
  737. Ghasem Bahlakeh, Bahram Ramezanzadeh, Mohammad Ramezanzadeh,
    The role of chrome and zinc free-based neodymium oxide nanofilm on adhesion and corrosion protection properties of polyester/melamine coating on mild steel: Experimental and molecular dynamics simulation study,
    Journal of Cleaner Production 210 (2019) 872-886 ( abstract )
  738. Yuan Li, Cong Liu, Hui Yu, Feng Wang, Xudong Zhang,
    Anisotropy of the elasticity, thermal conductivity and optical parameters of Cmcm and Pmcn BiMg2VO6 ceramics,
    Vacuum 159 (2019) 218-227 ( abstract )
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    Al80Cr20N-layer thickness-dependent microstructure and mechanical properties of Al50Cr50N/Al80Cr20N nanomultilayered films,
    Vacuum 162 (2019) 1-7 ( abstract )
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    Effect of Cu additions on mechanical properties of Ni3Sn4-based intermetallic compounds: First-principles calculations and nano-indentation measurements,
    Vacuum 164 (2019) 7-14 ( abstract )
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    Regulatory tolerance and octahedral factors by using vacancy in APbI3 perovskites,
    Vacuum 164 (2019) 186-193 ( abstract )
  742. Ramesh Paudel, Jingchuan Zhu,
    Investigation of half-metallicity and magnetism of bulk and (111)-surfaces of Fe2MnP full Heusler alloy,
    Vacuum 164 (2019) 336-342 ( abstract )
  743. Huanhuan Yang et al.,
    Structural, electronic, optical and lattice dynamic properties of the different WO3 phases: First-principle calculation,
    Vacuum 164 (2019) 411-420 ( abstract )
  744. Shiyu Zhu et al.,
    Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides,
    Vacuum 165 (2019) 118-126 ( abstract )
  745. Kun Zhang, Yongzhong Zhan,
    Adhesion strength and stability of Cu(111)/TiC(111) interface in composite coatings by first principles study,
    Vacuum 165 (2019) 215-222 ( abstract )
  746. Qiang Zhao, Zheng Zhang, Xiaoping Ouyang,
    Formation energy and diffusion barrier of point defects in three uranium compounds as nuclear fuels,
    Nuclear Instruments and Methods in Physics Research B 450 (2019) 114-117 ( abstract )
  747. Shenlong Xuan, Huizhong Xu, Bin Zhang,
    Mechanism of silicon vacancies induced ferromagnetism in 6H-SiC,
    Nuclear Instruments and Methods in Physics Research B 453 (2019) 56-60 ( abstract )
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    Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al, Ga, In) from electronic transitions,
    Solid State Sciences 87 (2019) 39-48 ( abstract )
  749. Kun Chai, Hongyi Li, Mingyuan Zhu, Bin Dai,
    Noncentrosymmetric cubic RbBSi2O6 polymorph with deep ultraviolet cut-off edge,
    Solid State Sciences 91 (2019) 10-14 ( abstract )
  750. R. Santosh, V. Kumar,
    The structural, electronic, optical and thermodynamical properties of hydrofluorinated graphene: First-principle calculations,
    Solid State Sciences 94 (2019) 70-76 ( abstract )
  751. Hoi D. Bui, Hamad Rahman Jappor, Nguyen N. Hieu,
    Tunable optical and electronic properties of Janus monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet photodetectors applications,
    Superlattices and Microstructures 125 (2019) 1-7 ( abstract )
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    Coexistence of doping and strain to tune electronic and optical properties of GaN monolayer,
    Superlattices and Microstructures 130 (2019) 93-102 ( abstract )
  753. Lin Chen et al.,
    Experimental and model studies about the lubrication of physisorbed isobutane molecules on hydrogenated diamond-like carbon films,
    Surface and Coatings Technology 357 (2019) 759-767 ( abstract )
  754. Hao Zhou et al.,
    On the origin of enhanced resistive switching behaviors of Ti-doped HfO2 film with nitrogen annealing atmosphere,
    Surface and Coatings Technology 359 (2019) 150-154 ( abstract )
  755. Lukasz Szeleszczuk et al.,
    Application of combined solid-state NMR and DFT calculations for the study of piracetam polymorphism,
    Solid State Nuclear Magnetic Resonance 97 (2019) 17-24 ( abstract )
  756. Esperanza Pavon, Francisco J. Osuna, Maria D. Alba, Laurent Delevoye,
    Natural abundance 17O MAS NMR and DFT simulations: New insights into the atomic structure of designed micas,
    Solid State Nuclear Magnetic Resonance 100 (2019) 45-51 ( abstract )
  757. Miwa Murakami, Yasuto Noda, K. Takegoshi,
    Terminal and bridging fluorine ligands in TiF4 as studied by 19F NMR in solids,
    Solid State Nuclear Magnetic Resonance 101 (2019) 82-88 ( abstract )
  758. I. V. Yakovlev et al.,
    1H and 93Nb Solid-State NMR and IR Study of Acidity of Nanodisperse Nb2O5·nH2O,
    Applied Magnetic Resonance 50 (2019) 589-597 ( abstract )
  759. Daniel M. Dawson, Robert F. Moran, Scott Sneddon, Sharon E. Ashbrook,
    Is the 31P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
    Magnetic Resonance in Chemistry 57 (2019) 176-190 ( abstract )
  760. Miri Zilka, Jonathan R. Yates, Steven P. Brown,
    An NMR crystallography investigation of furosemide,
    Magnetic Resonance in Chemistry 57 (2019) 191-199 ( abstract )
  761. Tiago Venancio et al.,
    The use of variable temperature 13C solid‐state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate,
    Magnetic Resonance in Chemistry 57 (2019) 200-210 ( abstract )
  762. Benjamin L. Dale, Nathan R. Halcovitch, Michael J.G. Peach, John M. Griffin,
    Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography,
    Magnetic Resonance in Chemistry 57 (2019) 230-242 ( abstract )
  763. Pierre Thureau et al.,
    Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C‐13C dipolar couplings,
    Magnetic Resonance in Chemistry 57 (2019) 256-264 ( abstract )
  764. Marta Marin‐Luna et al.,
    A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles,
    Magnetic Resonance in Chemistry 57 (2019) 275-284 ( abstract )
  765. Maituo Yu et al.,
    Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling,
    Synthetic Metals 253 (2019) 9-19 ( abstract )
  766. Abebe T. Tarekegne et al.,
    Terahertz time-domain spectroscopy of zone-folded acoustic phonons in 4H and 6H silicon carbide,
    Optics Express 27 (2019) 3618-3628 ( abstract )
  767. M. Ya. Rudysh et al.,
    Raman Scattering Spectra of β-LiNH4SO4 Crystals,
    Journal of Applied Spectroscopy 85 (2019) 1022-1028 ( abstract )
  768. L. Ding, W.-H. Fan, C. Song, X. Chen, Z.-Y. Chen,
    Terahertz Spectroscopic Investigation of Salicylic Acid and Sodium Salicylate,
    Journal of Applied Spectroscopy 85 (2019) 1143-1150 ( abstract )
  769. F. S. C. Rego et al.,
    High pressure Raman scattering of DL-isoleucine crystals and DFT calculations,
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 214 (2019) 207-215 ( abstract )
  770. Junyu Fan, Yan Su, Zhaoyang Zheng, Qingyu Zhang, Jijun Zhao,
    The pressure effects and vibrational properties of energetic material: Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (α‐RDX),
    Journal of Raman Spectroscopy 50 (2019) 889-898 ( abstract )
  771. Mouloud Oumertem et al.,
    Theoretical investigation of the structural, electronic and thermodynamic properties of cubic and orthorhombic XZrS3 (X=Ba,Sr,Ca) compounds,
    Journal of Computational Electronics 18 (2019) 415-427 ( abstract )
  772. Ying-Ying Wang,
    Theoretical study of the oxidation of formic acid on a PtPd(111) surface,
    Progress in Reaction Kinetics and Mechanism 44 (2019) 67-73 ( abstract )
  773. Zhang Ying, Wang Jingqin, Kang Huiling,
    Study on Electrical Properties of AgSnO2 Contact Materials Doped With Rare-Earth La, Ce, and Y,
    IEEE Transactions on Components, Packaging and Manufacturing Technology 9 (2019) 864-870 ( abstract )
  774. Y. Q. Wang, Y. Liu, M. X. Zhang and F. F. Min,
    Electronic, magnetic and optical properties of charge-compensated (Nb, TM=Fe, Cr)-codoped SrTiO3 from first principles,
    Ferroelectrics 537 (2019) 68-78 ( abstract )
  775. Kegao Liu, Ming Ji, Huiping Li & Chao Xu,
    Calculation of energy band and optical properties of CuInTe2 with doping,
    Integrated Ferroelectrics 197 (2019) 33-42 ( abstract )
  776. Yanwei Li et al.,
    First-principles investigation of Sn doping on the geometric and electronic structures of V2O5,
    Integrated Ferroelectrics 198 (2019) 129-136 ( abstract )
  777. T. Babuka, K. Glukhov, Yu. Vysochanskii & M. Makowska-Janusik,
    Layered ferrielectric crystals CuInP2S(Se)6: a study from the first principles,
    Phase Transitions 92 (2019) 440-450 ( abstract )
  778. Muhammad Rizwan et al.,
    Structural, electronic and optical properties of copper-doped SrTiO3 perovskite: A DFT study,
    Physica B: Condensed Matter 552 (2019) 52-57 ( abstract )
  779. Rana. M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana, G. Murtaza,
    ab initio study of the exo-hydrogenated single wall carbon nanotubes,
    Physica B: Condensed Matter 552 (2019) 124-129 ( abstract )
  780. Han Qin et al.,
    First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures,
    Physica B: Condensed Matter 552 (2019) 151-158 ( abstract )
  781. Wei Dong Ling et al.,
    First principles investigation of mono-vacancy defective properties of Cr2AlC,
    Physica B: Condensed Matter 552 (2019) 178-183 ( abstract )
  782. Truong Xuan Nguyen, Hai Van Pham, Vuong Van Nguyen,
    Effect of Sb substitution on structural and magnetic properties of MnBi based alloys,
    Physica B: Condensed Matter 552 (2019) 190-194 ( abstract )
  783. Abdelghani Khaldi, Nadir Bouarissa, Hatem Ghodbane, Laurent Tabourot,
    Phase transition, mechanical stability and optical response of MnSe: Pressure effect,
    Physica B: Condensed Matter 553 (2019) 6-10 ( abstract )
  784. Chang Feng et al.,
    First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis,
    Physica B: Condensed Matter 555 (2019) 53-60 ( abstract )
  785. Junqin Zhang, Huihui Ma, Bin Zhao, Qun Wei, Yintang Yanga,
    The investigations on optical properties of TiN1−xCx ternary alloys,
    Physica B: Condensed Matter 556 (2019) 61-65 ( abstract )
  786. Ramesh Paudel, Jingchuan Zhu,
    Investigation of half-metallicity and magnetism of (Ni/Pd/Ru) ZrTiAl quaternary Heusler alloys for spintronic applications,
    Physica B: Condensed Matter 557 (2019) 45-51 ( abstract )
  787. Shao-Peng Qi, Xiu-Lu Zhang, Zhen-Wei Niu, Cheng-An Liu, Ling-Cang Cai,
    First-principles investigations on elasticity properties of FeSi under high pressure and temperature,
    Physica B: Condensed Matter 557 (2019) 82-87 ( abstract )
  788. Zifeng Xie et al.,
    Effect of Au2Cl6 doping on stability and work function of graphene,
    Physica B: Condensed Matter 558 (2019) 1-4 ( abstract )
  789. Dan Hong, Wei Zeng, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu,
    Structural, electronic, elastic and mechanical properties of NbC-based compounds: First-principles calculations,
    Physica B: Condensed Matter 558 (2019) 100-108 ( abstract )
  790. Hongwei Shou, Renyi Xie, Mingjun Peng, Yonghua Duan, Yong Sun,
    Stability and electronic structures of the TiZn intermetallic compounds: A DFT calculation,
    Physica B: Condensed Matter 560 (2019) 41-45 ( abstract )
  791. B. Zheng, L. Zhao, X.B. Hu, S.J. Dong, H.Li,
    First-principles studies of Mg17Al12,Mg2Al3,Mg2Sn,MgZn2,Mg2Ni and Al3Ni phases,
    Physica B: Condensed Matter 560 (2019) 255-260 ( abstract )
  792. Mingjun Peng, Hongwei Shou, Yong Cao,
    First-principles calculations of structural, elastic and thermodynamic properties of (h, r)-TiAl2,
    Physica B: Condensed Matter 561 (2019) 29-36 ( abstract )
  793. Bo Guo et al.,
    Electronic structure, mechanical and physical properties of Ag alloyed α-Nb5Si3: First-principles calculations,
    Physica B: Condensed Matter 564 (2019) 80-90 ( abstract )
  794. Taiqiao Liu et al.,
    First-principles investigation on thermodynamic phase stability of jadeite under high temperature and high pressure,
    Physica B: Condensed Matter 567 (2019) 55-60 ( abstract )
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    Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations,
    Physica B: Condensed Matter 568 (2019) 1-5 ( abstract )
  796. Muhammad Rizwan et al.,
    Effect of magnesium on structural and optical properties of CaTiO3: A DFT study,
    Physica B: Condensed Matter 568 (2019) 88-91 ( abstract )
  797. Y. Mao, X.X. Liang, G.J. Zhao, T.L. Song,
    The structural and optical properties of ternary mixed crystals InxGa1−xAs with zinc-blende structure by first-principle calculations,
    Physica B: Condensed Matter 569 (2019) 87-95 ( abstract )
  798. Enamul Haque, M. Anwar Hossain,
    The role of strontium deficiency and pressure on electron-phonon superconductivity in Sr3SnO,
    Physica C: Superconductivity and its Applications 559 (2019) 42-49 ( abstract )
  799. Mst. Jannatul Naefa, Md. Atikur Rahman,
    Physical properties of ThCr2Si2-type Ni-based compounds SrNi2M2 (M= As and Ge): DFT based Ab-inito calculations,
    Physica C: Superconductivity and its Applications 560 (2019) 19-25 ( abstract )
  800. Md. Shahjahan Ali, Md. Atikur Rahman, Md. Zahidur Rahaman,
    A theoretical investigation of ThCr2Si2-type Pd-based superconductors XPd2Ge2 (X=Ca, Sr, La, Nd),
    Physica C: Superconductivity and its Applications 561 (2019) 35-44 ( abstract )
  801. Uttam Kumar Chowdhury et al.,
    The physical properties of ThCr2Si2-type Ru-based compounds SrRu2X2 (X = P, Ge, As): An ab-inito investigation,
    Physica C: Superconductivity and its Applications 562 (2019) 48-55 ( abstract )
  802. Rana M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran, G. Murtaza,
    Comparative study of polytype 2H-MoS2 and 3R-MoS2 systems by employing DFT,
    Physica E: Low-dimensional Systems and Nanostructures 106 (2019) 338-345 ( abstract )
  803. Jingyu Shao, Jinghui Yan, Xiaoguang Li, Shuang Li, Tao Hu,
    u Novel fluorescent label based on YVO4: Bi3+, Eu3+ for latent fingerprint detection,
    Dyes and Pigments 160 (2019) 555-562 ( abstract )
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    Modulation of piezochromic fluorescence behavior by subtle structural change,
    Dyes and Pigments 166 (2019) 301-306 ( abstract )
  805. H. Cui et al.,
    Bandgaps properties of III-phosphides (BP, AlP, GaP, InP) materials excited by ultrasonic,
    Optik 177 (2019) 58-63 ( abstract )
  806. X. Lei et al.,
    First-principle studies of optical properties of BexZn1-xO ternary mixed crystal,
    Optik 178 (2019) 691-697 ( abstract )
  807. Qiaoqiao Zhang, Hahaer Mushahali, Haiming Duan, Ming-Hsien Lee, Qun Jing,
    The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation,
    Optik 179 (2019) 89-98 ( abstract )
  808. Jing Guo, Mingzhu Yang, Jing Zhao, Jiacai Huang, Li Long,
    Research on residual gas adsorption on surface of InGaAs photocathode,
    Optik 179 (2019) 941-947 ( abstract )
  809. Shalu Zhu, Liang Chen, Yunshen Qian, Hemang Jani, Lingze Duan,
    Characteristic research of uniform-doping and exponential-doping Ga1-xAlxAs/GaAs photocathode with femtosecond laser illumination,
    Optik 183 (2019) 629-634 ( abstract )
  810. Md. Moazzem Hossain,
    First-principles study on the structural, elastic, electronic and optical properties of LiNbO3,
    Heliyon 5 (2019) e01436 ( abstract )
  811. Yue-Hang Dong et al.,
    Theoretical study on nanostructural modifications of the Si(111) surface,
    Journal of Theoretical and Computational Chemistry 18 (2019) 1950005 ( abstract )
  812. S. Zhao and K. Larsson,
    First Principle Study of the Attachment of Graphene onto Different Terminated Diamond (111) Surfaces,
    Advances in Condensed Matter Physics (2019) 9098256 ( abstract )
  813. Ruike Yang, Bao Chai, Qun Wei, Minhua Xue and Ye Zhou,
    First-principles study on the structural, elastic and electronic properties of the four Si3Sb4 compounds,
    Modern Physics Letters B 33 (2019) 1950047 ( abstract )
  814. Bin Yang, Zhinan Li, Fanghui Zhu, Liwu Jiang and Chuan-Hui Zhang,
    Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study,
    Modern Physics Letters B 33 (2019) 1950074 ( abstract )
  815. Jitao Liu et al.,
    First-principles investigation of the vacancy-related properties of Ta2AlC,
    Modern Physics Letters B 33 (2019) 1950209 ( abstract )
  816. Daichi Minami, Tokuteru Uesugi, Yorinobu Takigawa and Kenji Higashi,
    Artificial neural network assisted by first-principles calculations for predicting transformation temperatures in shape memory alloys,
    International Journal of Modern Physics B 33 (2019) 1950055 ( abstract )
  817. L. Azzouz et al.,
    Structural, electronic, optical and elastic properties of layered rhombohedral compounds ALaSe2(A=K, Rb): Insights from an ab initio study,
    International Journal of Modern Physics B 33 (2019) 1950084 ( abstract )
  818. Chun-An Wang and Si-Lie Fu,
    Theoretical study of the effects of Mn: N ratios on electronic structure and magnetic properties of (Mn, N)-codoped ZnO,
    International Journal of Modern Physics B 33 (2019) 1950116 ( abstract )
  819. Lei Wang, Meixia Xiao and Bingtian Tu,
    Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties,
    International Journal of Modern Physics B 33 (2019) 1950156 ( abstract )
  820. Ramesh Paudel and Jingchuan Zhu,
    First-principles study of the structural, electronic, magnetic, elastic and optical properties of CoFeZrSi1−xGex(x = 0.00, 0.25, 0.50, 0.75, 1.00),
    International Journal of Modern Physics B 33 (2019) 1950158 ( abstract )
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    First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X=C, Si, Ge, Sn, Pb) alloys,
    International Journal of Modern Physics B 33 (2019) 1950167 ( abstract )
  822. Y. Pan, W. M. Guan,
    Investigation of Improvement of Electronic Properties and Ductility of RuAl2 Semiconducting Material by Boron Doping Using First-Principles Calculations,
    JOM 71 (2019) 1611-1615 ( abstract )
  823. Neng Xiong et al.,
    Dynamic Simulation and Experimental Study of Magnesia Formed Between Magnesium Vapor and CO Under Vacuum,
    JOM 71 (2019) 2791-2797 ( abstract )
  824. Yang Penghui, Hanguang Fu, Lin Jian, Cheng Haiqiang and Lei Yongping,
    Experimental and ab initio study of the influence of a compound modifier on carbidic ductile iron,
    Metallurgical Research & Technology 116 (2019) 306 ( abstract )
  825. Yingju Yang, Jing Liu, Feng Liu, Zhen Wang, Zhen Zhang,
    Comprehensive evolution mechanism of SOx formation during pyrite oxidation,
    Proceedings of the Combustion Institute 37 (2019) 2809-2819 ( abstract )
  826. Zhen Wang, Jing Liu, Yingju Yang, Feng Liu, Junyan Ding,
    Heterogeneous reaction mechanism of elemental mercury oxidation by oxygen species over MnO2 catalyst,
    Proceedings of the Combustion Institute 37 (2019) 2967-2975 ( abstract )
  827. Feng Liu, Jing Liu, Yingju Yang, Zhen Wang, Chuguang Zheng,
    Reaction mechanism of spinel CuFe2O4 with CO during chemical-looping combustion: An experimental and theoretical study,
    Proceedings of the Combustion Institute 37 (2019) 4399-4408 ( abstract )
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    Cation-diffusion controlled formation of thin graphene oxide composite membranes for efficient ethanol dehydration,
    Science China Materials 62 (2019) 925-935 ( abstract )
  829. Xueyan Zhang, Hongping Wu, Hongwei Yu, Zhihua Yang, Shilie Pan,
    Ba4M(CO3)2(BO3)2 (M=Ba, Sr): two borate-carbonates synthesized by open high temperature solution method,
    Science China Materials 62 (2019) 1023-1032 ( abstract )
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    Synthesis, characterization, and theoretical analysis of three new nonlinear optical materials K7MRE2B15O30 (M= Ca and Ba, RE= La and Bi),
    Science China Materials 62 (2019) 1151-1161 ( abstract )
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    Two-dimensional phosphorene/C3N p-n heterostructure: Effect of contact type on electronic and optical properties,
    Science China Technological Sciences 62 (2019) 478-489 ( abstract )
  832. Liwu Jiang, Meiling Wu, Peng Shi, Chuanhui Zhang,
    The effect of Al and Cr elements on the oxidation resistance of MoSi2 via first-principles calculation,
    Progress in Natural Science: Materials International 29 (2019) 65-70 ( abstract )
  833. Lin Feng and Xue-Ying Zhang ,
    First-Principles Investigation on the Fully Compensated Ferrimagnetic Behavior in Ti2NbSb and TiZrNbSb,
    Chinese Physics Letters 36 (2019) 067101 ( abstract )
  834. A. Zahague et al.,
    Structural, electronic and mechanical properties of C14-Mg2RE (RE=Eu, Er, Tm, Yb and Lu) Laves phases: A DFT study,
    Chinese Journal of Physics 57 (2019) 146-156 ( abstract )
  835. Cai Lugang, Tang Xianzhu, Liu Chunbao, Lin Rong,
    Hydrostatic-pressure-dependent electronic and optical properties of tungstate MnWO4: A first-principles study,
    Chinese Journal of Physics 57 (2019) 157-164 ( abstract )
  836. Abdelfateh Benmakhlouf, Abdennour Benmakhlouf, Omar Allaouid, Salah Daoude,
    Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure,
    Chinese Journal of Physics 57 (2019) 179-188 ( abstract )
  837. Md. Atikur Rahman, M. Zahidur Rahaman, Md. Lokman Ali, Md. Shahjahan Ali,
    The physical properties of ThCr2Si2- type nickel-based superconductors BaNi2T2 (T=P, As): An ab-initio study,
    Chinese Journal of Physics 59 (2019) 58-694 ( abstract )
  838. Ma Zhenyang, Zuo Jing, Wang Peng, Shi Chunlei,
    Physical properties of Ima2-BN under pressure: First principles calculations,
    Chinese Journal of Physics 59 (2019) 317-324 ( abstract )
  839. Z. Khadraoui, K. Horchani-Naifer, M. Ferhi, M. Ferid,
    The density functional study of electronic structure and optical properties of gadolinium monophosphate,
    Chinese Journal of Physics 59 (2019) 333-339 ( abstract )
  840. Ruike Yang et al.,
    A first-principles study of the properties of P-43m-Si3X2 (X=N, P and As),
    Chinese Journal of Physics 59 (2019) 535-545 ( abstract )
  841. Jun-Ning Dang, Shu-wen Zheng, Lang Chen and Tao Zheng,
    Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study,
    Chinese Physics B 28 (2019) 016301 ( abstract )
  842. Xin-Feng Diao, Yan-Lin Tang and Quan Xie,
    First-principles study on optic-electronic properties of doped formamidinium lead iodide perovskite,
    Chinese Physics B 28 (2019) 017802 ( abstract )
  843. Die Zhang et al.,
    Crystal structures and decomposing of B-P compounds under pressure,
    Chinese Physics B 28 (2019) 056101 ( abstract )
  844. Chen Ying, Liu Guang-Hua, Li Yi-Peng, Kong Long-Juan, Liu Peng-Fei,
    Structural Stability, Electronic and Magnetic Properties of O-doped Monolayer C2N,
    Chinese Journal of Structural Chemistry 38 (2019) 76-82 ( abstract )
  845. Du Ming-Xiu, Yang Chen, Cai Li-Zhen, Guo Guo-Cong,
    Visible Light-induced Photoluminescence of a Zinc(II) Complex of N-methyl-4,4-bipyridinium Cation,
    Chinese Journal of Structural Chemistry 38 (2019) 317-324 ( abstract )
  846. Xiao-ting Li, Yang-yang Wan, and Xiao-jun Wu,
    First-principles study of ultrathin molybdenum sulfides nanowires: Electronic and catalytic hydrogen evolution properties,
    Chinese Journal of Chemical Physics 32 (2019) 267-272 ( abstract )
  847. Kaimin Du et al.,
    Tuning catalytic selectivity of propane oxidative dehydrogenation via surface polymeric phosphate modification on nickel oxide nanoparticles,
    Chinese Journal of Catalysis 40 (2019) 1057-1062 ( abstract )
  848. Heng Zou, Qinbo Cao, Xiumin Chen, Dianwen Liu,
    Adsorption of lead ion on the hydrated rutile (110) surface: a DFT calculation study,
    Physicochemical Problems of Mineral Processing 55 (2019) 951-959 ( abstract )
  849. Hui-Ru Lei, Li-Hong Zhang, Xu Li, Xiao-Zhen Gao, Jing Li,
    Theoretical Study of the Elastic and the Thermodynamic Properties of Re2C under High Pressure,
    Journal of the Korean Physical Society 74 (2019) 1004-1010 ( abstract )
  850. Jinpeng Wang, Tao Shen, Hongchen Liu,
    First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta,
    Materials Science-Medziagotyra 25 (2019) 238-245 ( abstract )
  851. A. Gueddouh, A. Benghia and S. Maabed,
    Effect of Mn content in Fe1−xMnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations,
    Materials Science-Poland 37 (2019) 71-82 ( abstract )
  852. Mei Zheng, Zhao Fengqi, Xu Siyu, Ju Xuehai,
    A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives,
    Journal of the Serbian Chemical Society 84 (2019) 27-40 ( abstract )
  853. Deping Xiong et al.,
    Ab initio study on the electronic and optical properties of B-doped ZnO,
    Journal of Optoelectronics and Advanced Materials 21 (2019) 129-135 ( abstract )
  854. Bin Yang, Kaiyuan Shi, Hongying Li, Liwu Jiang, Chuan-Hui Zhang,
    Water dissociative adsorption on the precovered Fe (100) surface from DFT computation,
    Indian Journal of Physics 93 (2019) 1019-1029 ( abstract )
  855. Shing-Yu Tsai et al.,
    Coffee grounds-derived carbon as high performance anode materials for energy storage applications,
    Journal of the Taiwan Institute of Chemical Engineers 97 (2019) 178-188 ( abstract )
  856. LinJing Liu, Liangchong Lian, Jie Yu,
    Stability, Mechanical Properties and Anisotropic Elastic Properties of GaxMgy Compounds,
    Materials Research 22 (2019) e20180624 ( abstract )
  857. Jiahong Han, Xiaoan Li, Shujuan Dai, Zuojin Zhang,
    Environmental Research on Behavior and Mechanism of Quartz Flotation using LKD Amine Collector,
    Ekoloji 28 (2019) 4653-4661 ( article )
  858. S. Chandra, V. Kumar, Y. Singh,
    First-principle calculations of Debye temperature of optoelectronic LiGaS2 and LiGaSe2 semiconductors under different pressures,
    Proc. SPIE Optical Components and Materials XVI 10914 (2019) 109141I ( abstract )
  859. R. Santosh, V. Kumar, Yadvendra Singh,
    Optical properties of partially hydrogenated graphene using first-principle calculations,
    Proc. SPIE Optical Components and Materials XVI 10914 (2019) 109141U ( abstract )
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    Photocatalytic degradation performance of La3+/Y3+/Eu3+ co-doped TiO2 loading on nickel foam,
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    First-principles study on electronic structure and photoelectric properties of zinc blende InxGa1-xN with different in doping concentrations,
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