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. Xinchen Kang et al.,
    Integration of mesopores and crystal defects in metal-organic frameworks via templated electrosynthesis,
    Nature Communications 10 (2019) 4466 ( abstract )
  8. Dominique Laniel et al.,
    Synthesis of magnesium-nitrogen salts of polynitrogen anions,
    Nature Communications 10 (2019) 4515 ( abstract )
  9. Bin-Bin Cui et al.,
    Locally collective hydrogen bonding isolates lead octahedra for white emission improvement,
    Nature Communications 10 (2019) 5190 ( abstract )
  10. Cong Liu et al.,
    Multiple superionic states in helium-water compounds,
    Nature Physics 15 (2019) 1065-1070 ( abstract )
  11. Qian Wang et al.,
    Oxysulfide photocatalyst for visible-light-driven overall water splitting,
    Nature Materials 18 (2019) 827-832 ( abstract )
  12. 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 )
  13. Navaratnarajah Kuganathan, Apostolos Kordatos & Alexander Chroneos,
    Defect Chemistry and Li-ion Diffusion in Li2RuO3,
    Scientific Reports 9 (2019) 550 ( abstract )
  14. 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 )
  15. Huanglong Li & John Robertson,
    Materials Selection and Mechanism of Non-linear Conduction in Chalcogenide Selector Devices,
    Scientific Reports 9 (2019) 1867 ( abstract )
  16. 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 )
  17. Shengtao Li et al.,
    Synergic effect of adsorbed gas and charging on surface flashover,
    Scientific Reports 9 (2019) 5464 ( abstract )
  18. 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 )
  19. 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 )
  20. Galia Pozina et al.,
    Enhancement of light emission in Bragg monolayer-thick quantum well structures,
    Scientific Reports 9 (2019) 10162 ( abstract )
  21. 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 )
  22. Pedro L. de Andres, Javier Sanchez & Alvaro Ridruejo,
    Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature,
    Scientific Reports 9 (2019) 12127 ( abstract )
  23. El Tayeb Bentria et al.,
    Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries,
    Scientific Reports 9 (2019) 14024 ( abstract )
  24. Guozheng Zhao, Huili Li, Jianfeng Jia, Haishun Wu & Ming Lu,
    Theoretical Insights on the High Pressure Behavior of Pentazolate Anion Complex [Co(H2O)4(N5)2]·4H2O,
    Scientific Reports 9 (2019) 15648 ( abstract )
  25. 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 )
  26. Donghui Zhao et al.,
    Synthesis of large-scale few-layer PtS2 films by chemical vapor deposition,
    AIP Advances 9 (2019) 025225 ( abstract )
  27. 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 )
  28. 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 )
  29. 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 )
  30. Wei-Kang Wang et al.,
    Single-molecule and -particle probing crystal edge/corner as highly efficient photocatalytic sites on a single TiO2 particle,
    Proceedings of the National Academy of Sciences of the United States of America 116 (2019) 18827-18833 ( abstract )
  31. 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 )
  32. Dongdong Zhang et al.,
    Promoted reversible wettability transition by plasmonic effects at Ag/TiO2 heterointerface,
    Applied Physics Letters 114 (2019) 041602 ( abstract )
  33. 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 )
  34. Fei Tian et al.,
    Mechanical properties of boron arsenide single crystal,
    Applied Physics Letters 114 (2019) 131903 ( abstract )
  35. 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 )
  36. 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 )
  37. 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 )
  38. Bonan Zhu et al.,
    Determining interface structures in vertically aligned nanocomposite films,
    APL Materials 7 (2019) 061105 ( abstract )
  39. 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 )
  40. 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 )
  41. 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 )
  42. Yufei Gao et al.,
    First-principles studies of superhard BC8N structures,
    Journal of Applied Physics 125 (2019) 175108 ( abstract )
  43. Lingjuan Hao et al.,
    Electronic structure and superconductivity in hexagonal Li3B2 and Li2B2H phases under pressure,
    Journal of Applied Physics 125 (2019) 223902 ( abstract )
  44. 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 )
  45. Qian Zhang, Jinyong Zhang, Neng Li and Wenjie Chen,
    Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation,
    Journal of Applied Physics 126 (2019) 025101 ( abstract )
  46. J. Gainza et al.,
    Evidence of nanostructuring and reduced thermal conductivity in n-type Sb-alloyed SnSe thermoelectric polycrystals,
    Journal of Applied Physics 126 (2019) 045105 ( abstract )
  47. Qingyang Fan, Jie Xu, Wenzhu Zhang, Yanxing Song, and Sining Yun,
    Physical properties of group 14 semiconductor alloys in orthorhombic phase,
    Journal of Applied Physics 126 (2019) 045709 ( abstract )
  48. H. Li et al.,
    Site discrimination and size effect of B-doping in Si nanocrystals by second-neighbor atom consideration,
    Journal of Applied Physics 126 (2019) 125117 ( abstract )
  49. 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 )
  50. 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 )
  51. 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 )
  52. 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 )
  53. Manuel Moratalla et al.,
    Emergence of glassy features in halomethane crystals,
    Physical Review B 99 (2019) 024301 ( abstract )
  54. Michal Stekiel et al.,
    Phonon-driven phase transitions in calcite, dolomite, and magnesites,
    Physical Review B 99 (2019) 054101 ( abstract )
  55. Chris J. Pickard,
    Hyperspatial optimization of structures,
    Physical Review B 99 (2019) 054102 ( abstract )
  56. 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 )
  57. 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 )
  58. 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 )
  59. R. J. Nicholls et al.,
    Theory of momentum-resolved phonon spectroscopy in the electron microscope,
    Physical Review B 99 (2019) 094105 ( abstract )
  60. Adrien Girard et al.,
    Soft-phonon driven hexagonal-orthorhombic phase transition in BaVS3,
    Physical Review B 99 (2019) 144104 ( abstract )
  61. Xin-Ling He et al.,
    Predicting three-dimensional icosahedron-based boron B60,
    Physical Review B 99 (2019) 184111 ( abstract )
  62. 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 )
  63. 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 )
  64. 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 )
  65. M. I. McMahon et al.,
    Structure and magnetism of collapsed lanthanide elements,
    Physical Review B 100 (2019) 024107 ( abstract )
  66. 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 )
  67. 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 )
  68. Qiang Xu, Yanchao Wang, and Yanming Ma,
    Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory,
    Physical Review B 100 (2019) 205132 ( abstract )
  69. 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 )
  70. 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 )
  71. 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 )
  72. Enamul Haque, Catherine Stampfl, and M. Anwar Hossain,
    Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations,
    Physical Review Materials 3 (2019) 084804 ( abstract )
  73. Haichang Lu, Yuzheng Guo, and John Robertson,
    Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys,
    Physical Review Materials 3 (2019) 094603 ( abstract )
  74. Anan Sun, Shang-Peng Gao, and Gong Gu,
    Stability and electronic properties of GaN phases with inversion symmetry to inherently inhibit polarization,
    Physical Review Materials 3 (2019) 104604 ( abstract )
  75. Vladimir E. Antonov et al.,
    Solubility of deuterium and hydrogen in fcc iron at high pressures and temperatures,
    Physical Review Materials 3 (2019) 113604 ( abstract )
  76. Tie Yang, Liyu Hao, Rabah Khenata and Xiaotian Wang,
    Investigation of the structural competing and atomic ordering in Heusler compounds Fe2NiSi and Ni2FeSi under strain condition,
    Royal Society Open Science 6 (2019) 191007 ( abstract )
  77. 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 )
  78. 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 )
  79. 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 )
  80. 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 )
  81. Yanqiang Li et al.,
    Two Non-π-Conjugated Deep-UV Nonlinear Optical Sulfates,
    Journal of the American Chemical Society 141 (2019) 3833-3837 ( abstract )
  82. 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 )
  83. 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 )
  84. Thibault Broux et al.,
    High-Pressure Polymorphs of LaHO with Anion Coordination Reversal,
    Journal of the American Chemical Society 141 (2019) 8717-8720 ( abstract )
  85. 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 )
  86. Rajni M. Bhardwaj et al.,
    A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs,
    Journal of the American Chemical Society 141 (2019) 13887-13897 ( abstract )
  87. Stefan Strangmuller et al.,
    Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li14SiP6,
    Journal of the American Chemical Society 141 (2019) 14200-14209 ( abstract )
  88. Can P. Kocer, Kent J. Griffith, Clare P. Grey, Andrew J. Morris,
    Cation Disorder and Lithium Insertion Mechanism of Wadsley-Roth Crystallographic Shear Phases from First Principles,
    Journal of the American Chemical Society 141 (2019) 15121-15134 ( abstract )
  89. Robert F. Moran et al.,
    Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7,
    Journal of the American Chemical Society 141 (2019) 17838-17846 ( abstract )
  90. Yani Liu et al.,
    Realization of Strained Stanene by Interface Engineering,
    Journal of Physical Chemistry Letters 10 (2019) 1558-1565 ( abstract )
  91. 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 )
  92. J. E. Proctor, C. G. Pruteanu, I. Morrison, I. F. Crowe, J. S. Loveday,
    Transition from Gas-like to Liquid-like Behavior in Supercritical N2,
    Journal of Physical Chemistry Letters 10 (2019) 6584-6589 ( abstract )
  93. 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 )
  94. 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 )
  95. 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 )
  96. 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 )
  97. Yijue Xu, Bulat Gabidullin, David L. Bryce,
    Single-Crystal NMR Characterization of Halogen Bonds,
    Journal of Physical Chemistry A 123 (2019) 6194-6209 ( abstract )
  98. Gang Wu, Ivan Hung, Zhehong Gan, Victor Terskikh, Xianqi Kong,
    Solid-State 17O NMR Study of Carboxylic Acid Dimers: Simultaneously Accessing Spectral Properties of Low- and High-Energy Tautomers,
    Journal of Physical Chemistry A 123 (2019) 8243-8253 ( abstract )
  99. V. R. Seymour, M. E. Smith,
    Distinguishing between Structural Models of β'-Sialons Using a Combined Solid-State NMR, Powder XRD, and Computational Approach,
    Journal of Physical Chemistry A 123 (2019) 9729-9736 ( abstract )
  100. 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 )
  101. 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 )
  102. 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 )
  103. 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 )
  104. 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 )
  105. 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 )
  106. Xiaopeng Wang et al.,
    Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission,
    Journal of Physical Chemistry C 123 (2019) 5890-5899 ( abstract )
  107. 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 )
  108. 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 )
  109. 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 )
  110. 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 )
  111. 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 )
  112. 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 )
  113. 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 )
  114. 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 )
  115. 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 )
  116. 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 )
  117. 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 )
  118. Xuan Wang et al.,
    Structure and Electrical Performance of Na2C6O6 under High Pressure,
    Journal of Physical Chemistry C 123 (2019) 17163-17169 ( abstract )
  119. 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 )
  120. 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 )
  121. Bakhtiar Ul Haq, Salem AlFaify, Amel Laref,
    Exploring Novel Flat-Band Polymorphs of Single-Layered Germanium Sulfide for High-Efficiency Thermoelectric Applications,
    Journal of Physical Chemistry C 123 (2019) 18124-18131 ( abstract )
  122. Aleksandra Pajzderska et al.,
    Environmental Effects on the Molecular Mobility of Ranitidine Hydrochloride: Crystalline State versus Drug Loaded into the Silica Matrix,
    Journal of Physical Chemistry C 123 (2019) 18364-18375 ( abstract )
  123. Hidetaka Sawada et al.,
    Corrosion of Gold by a Nanoscale Gold and Copper Beltlike Structure,
    Journal of Physical Chemistry C 123 (2019) 19920-19926 ( abstract )
  124. Xiangmin Wang et al.,
    Chemisorption of NO2 on V-Based SCR Catalysts: A Fundamental Study toward the Mechanism of “Fast SCR” Reaction,
    Journal of Physical Chemistry C 123 (2019) 20451-20458 ( abstract )
  125. Meiyan Ye et al.,
    Electrical Transport Properties and Band Structure of CuInSe2 under High Pressure,
    Journal of Physical Chemistry C 123 (2019) 20757-20763 ( abstract )
  126. Wen-Xing Zhang, Zhen-Xu Lin, Rui Huang, Yuzheng Guo,
    Effect of Phase Transition on Optical Properties and Photovoltaic Performance in Cesium Lead Bromine Perovskite: A Theoretical Study,
    Journal of Physical Chemistry C 123 (2019) 20764-20768 ( abstract )
  127. Yan Qin et al.,
    Tuning Pressure-Induced Phase Transitions, Amorphization, and Excitonic Emissions of 2D Hybrid Perovskites via Varying Organic Amine Cations,
    Journal of Physical Chemistry C 123 (2019) 22491-22498 ( abstract )
  128. Utsab Guharoy, Tomas Ramirez Reina, Sai Gu, and Qiong Cai,
    Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study,
    Journal of Physical Chemistry C 123 (2019) 22918-22931 ( abstract )
  129. Sumit Konar et al.,
    High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods,
    Journal of Physical Chemistry C 123 (2019) 26095-26105 ( abstract )
  130. Chao Qi et al.,
    Unraveling Polymorphic Pyrrhotite Electrochemical Oxidation by Underlying Electronic Structures,
    Journal of Physical Chemistry C 123 (2019) 26442-26449 ( abstract )
  131. Lei Zhang, Yuxiao Chen,
    Understanding Molecular Adsorption on CuSCN Surfaces toward Perovskite Solar Cell Applications,
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    K6ACaSc2(B5O10)3 (A = Li, Na, Li0.7Na0.3): Nonlinear-Optical Materials with Short UV Cutoff Edges,
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    Inorganic Chemistry 58 (2019) 12859-12866 ( abstract )
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    Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates A3B3O3F6 (A = Alkali and Mixed Alkali Metal,
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    Chemistry of Materials 31 (2019) 200-206 ( abstract )
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    Broadening Frontiers of Infrared Nonlinear Optical Materials with π-Conjugated Trigonal-Planar Groups,
    Chemistry of Materials 31 (2019) 1110-1117 ( abstract )
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    Chemistry of Materials 31 (2019) 2010-2018 ( abstract )
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    Refractive Index Modulates Second-Harmonic Responses in RE8O(CO3)3(OH)15X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials,
    Chemistry of Materials 31 (2019) 2130-2137 ( abstract )
  383. Zhihua Yang, Bing-Hua Lei, Wenyao Zhang, Shilie Pan,
    Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural Stability,
    Chemistry of Materials 31 (2019) 2807-2813 ( abstract )
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    Chemistry of Materials 31 (2019) 2992-3000 ( abstract )
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    Chemistry of Materials 31 (2019) 3034-3040 ( abstract )
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    Band Engineering of Double-Layered Sillen-Aurivillius Perovskite Oxychlorides for Visible-Light-Driven Water Splitting,
    Chemistry of Materials 31 (2019) 3419-3429 ( abstract )
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    Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework,
    Chemistry of Materials 31 (2019) 3777-3783 ( abstract )
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    Structure and Morphology of Light-Reflecting Synthetic and Biogenic Polymorphs of Isoxanthopterin: A Comparison,
    Chemistry of Materials 31 (2019) 4479-4489 ( abstract )
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    Interstitial Oxide Ion Conductivity in the Langasite Structure: Carrier Trapping by Formation of (Ga,Ge)2O8 Units in La3Ga5-xGe1+xO14+x/2 (0 < x ≤ 1.5),
    Chemistry of Materials 31 (2019) 5742-5758 ( abstract )
  390. Guojun Zhou et al.,
    Optically Modulated Ultra-Broad-Band Warm White Emission in Mn2+-Doped (C6H18N2O2)PbBr4 Hybrid Metal Halide Phosphor,
    Chemistry of Materials 31 (2019) 5788-5795 ( abstract )
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    A Lead-Free Hybrid Iodide with Quantitative Response to X-ray Radiation,
    Chemistry of Materials 31 (2019) 5927-5932 ( abstract )
  392. Jianguo Sun et al.,
    Chemical Bonding Construction of Reduced Graphene Oxide-Anchored Few-Layer Bismuth Oxychloride for Synergistically Improving Sodium-Ion Storagen,
    Chemistry of Materials 31 (2019) 7311-7319 ( abstract )
  393. Chloe A. Fuller et al.,
    Brownmillerite-Type Sr2ScGaO5 Oxide Ion Conductor: Local Structure, Phase Transition, and Dynamics,
    Chemistry of Materials 31 (2019) 7395-7404 ( abstract )
  394. Zhenming Xu et al.,
    Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li3LaI6,
    Chemistry of Materials 31 (2019) 7425-7433 ( abstract )
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    Trifunctional Fishbone-like PtCo/Ir Enables High-Performance Zinc-Air Batteries to Drive the Water-Splitting Catalysis,
    Chemistry of Materials 31 (2019) 8136-8144 ( abstract )
  396. Bora Kalkan and Engin Ozdas,
    Staging Phenomena in Lithium-Intercalated Boron-Carbon,
    ACS Applied Materials & Interfaces 11 (2019) 4111-4122 ( abstract )
  397. Pan Xiang, Xianfei Chen, Beibei Xiao, and Zhiming M. Wang,
    Highly Flexible Hydrogen Boride Monolayers as Potassium-Ion Battery Anodes for Wearable Electronics,
    ACS Applied Materials & Interfaces 11 (2019) 8115-8125 ( abstract )
  398. Ehsan Hosseini, Mohammad Zakertabrizi, Asghar Habibnejad Korayem, and Rouzbeh Shahsavari,
    Tunable, Multifunctional Ceramic Composites via Intercalation of Fused Graphene Boron Nitride Nanosheets,
    ACS Applied Materials & Interfaces 11 (2019) 8635-8644 ( abstract )
  399. Jiyi Chen et al.,
    Nesting Co3Mo Binary Alloy Nanoparticles onto Molybdenum Oxide Nanosheet Arrays for Superior Hydrogen Evolution Reaction,
    ACS Applied Materials & Interfaces 11 (2019) 9002-9010 ( abstract )
  400. Adeniyi Olugbenga Osikoya, Francis Opoku, Ezekiel Dixon Dikio, and Penny Poomani Govender,
    High-Throughput 2D Heteroatom Graphene Bioelectronic Nanosculpture: A Combined Experimental and Theoretical Study,
    ACS Applied Materials & Interfaces 11 (2019) 11238-11250 ( abstract )
  401. Yifan Guo et al.,
    Hybridization-Induced Polarization of Graphene Sheets by Intercalation-Polymerized Polyaniline toward High Performance of Microwave Absorption,
    ACS Applied Materials & Interfaces 11 (2019) 17100-17107 ( abstract )
  402. Joshua P. McClure et al.,
    Structure-Property-Performance Relationship of Ultrathin Pd-Au Alloy Catalyst Layers for Low-Temperature Ethanol Oxidation in Alkaline Media,
    ACS Applied Materials & Interfaces 11 (2019) 24919-24932 ( abstract )
  403. Dan Liu, Gong Zhang, Qinghua Ji, Youyu Zhang, Jinghong Li,
    Synergistic Electrocatalytic Nitrogen Reduction Enabled by Confinement of Nanosized Au Particles onto a Two-Dimensional Ti3C2 Substrate,
    ACS Applied Materials & Interfaces 11 (2019) 25758-25765 ( abstract )
  404. Eliska Prochazkova et al.,
    Polymorphic Transformation of Drugs Induced by Glycopolymeric Vesicles Designed for Anticancer Therapy Probed by Solid-State NMR Spectroscopy,
    ACS Applied Materials & Interfaces 11 (2019) 28278-28288 ( abstract )
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    MgH2/CuxO Hydrogen Storage Composite with Defect-Rich Surfaces for Carbon Dioxide Hydrogenation,
    ACS Applied Materials & Interfaces 11 (2019) 31009-31017 ( abstract )
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    Alkaline Earth Metal-Organic Frameworks with Tailorable Ion Release: A Path for Supporting Biomineralization,
    ACS Applied Materials & Interfaces 11 (2019) 32739-32745 ( abstract )
  407. Shuang Chen et al.,
    Ultrasmall Silver Clusters Stabilized on MgO for Robust Oxygen-Promoted Hydrogen Production from Formaldehyde Reforming,
    ACS Applied Materials & Interfaces 11 (2019) 33946-33954 ( abstract )
  408. Kun Zhang, Changlong Tan, Wenbin Zhao, Erjun Guo, Xiaohua Tian,
    Computation-Guided Design of Ni-Mn-Sn Ferromagnetic Shape Memory Alloy with Giant Magnetocaloric Effect and Excellent Mechanical Properties and High Working Temperature via Multielement Doping,
    ACS Applied Materials & Interfaces 11 (2019) 34827-34840 ( abstract )
  409. Li Wang et al.,
    Exploiting Single Atom Iron Centers in a Porphyrin-like MOF for Efficient Cancer Phototherapy,
    ACS Applied Materials & Interfaces 11 (2019) 35228-35237 ( abstract )
  410. Qi-jian Zhangi, Hua Li, Jian-mei Lu,
    Rational Modification of Small Molecules with High Device Reproducibility Induced by Improved Interfacial Contact through Intermolecular Hydrogen Bonds,
    ACS Applied Materials & Interfaces 11 (2019) 37973-37980 ( abstract )
  411. Xiangrong Cao et al.,
    Cs2NaVCl6: A Pb-Free Halide Double Perovskite with Strong Visible and Near-Infrared Light Absorption,
    ACS Applied Materials & Interfaces 11 (2019) 38648-38653 ( abstract )
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    Orientation Relationships and Interface Structure in MgAl2O4 and MgAlB4 Co-Reinforced Al Matrix Composites,
    ACS Applied Materials & Interfaces 11 (2019) 42790-42800 ( abstract )
  413. Masayoshi Miyazaki, Shinya Furukawa, Tomoaki Takayama, Seiji Yamazoe, Takayuki Komatsu,
    Surface Modification of PdZn Nanoparticles via Galvanic Replacement for the Selective Hydrogenation of Terminal Alkynes,
    ACS Applied Nano Materials 2 (2019) 3307-3314 ( abstract )
  414. Ying Xie et al.,
    Artificial Second-Order Nonlinear Optics in a Centrosymmetric Optical Material BiVO4: Breaking the Prerequisite for Nonlinear Optical Materials,
    ACS Omega 4 (2019) 1045-1052 ( abstract )
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    Discoloration Effect and One-Step Synthesis of Hydrogen Tungsten and Molybdenum Bronze (HxMO3) using Liquid Metal at Room Temperature,
    ACS Omega 4 (2019) 7428-7435 ( abstract )
  416. Chunfu Liu, Fanfei Min, Lingyun Liu, Jun Chen,
    Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na+, Mg2+, and Ca2+,
    ACS Omega 4 (2019) 12711-12718 ( abstract )
  417. Roberto Otero, Rodolfo Miranda, Jose M. Gallego,
    A Comparative Computational Study of the Adsorption of TCNQ and F4-TCNQ on the Coinage Metal Surfaces,
    ACS Omega 4 (2019) 16906-16915 ( abstract )
  418. Bipanko Kumar Mondal et al.,
    Electronic Structure of In3–xSe4 Electron Transport Layer for Chalcogenide/p-Si Heterojunction Solar Cells,
    ACS Omega 4 (2019) 17762-17772 ( abstract )
  419. Biao Wu, Xinlong Yang, Jiankang Wen, Dianzuo Wang,
    Semiconductor-Microbial Mechanism of Selective Dissolution of Chalcocite in Bioleaching,
    ACS Omega 4 (2019) 18279-18288 ( abstract )
  420. Zeng-Ji Zhao et al.,
    Computing Investigations of Molecular and Atomic Vibrations of Ice IX,
    ACS Omega 4 (2019) 18936-18941 ( abstract )
  421. Chunhui Yang et al.,
    Realizing High Thermoelectric Performance in BaCu2-xAgxTe2 through Enhanced Carrier Effective Mass and Point-Defect Scattering,
    ACS Applied Energy Materials 2 (2019) 889-895 ( abstract )
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    Lithium Doping of ZnO for High Efficiency and Stability Fullerene and Non-fullerene Organic Solar Cells,
    ACS Applied Energy Materials 2 (2019) 1663-1675 ( abstract )
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    Tungsten Nitride/Carbon Cloth as Bifunctional Electrode for Effective Polysulfide Recycling,
    ACS Applied Energy Materials 2 (2019) 3314-3322 ( abstract )
  424. Devendra Tiwari, Fabiola Cardoso-Delgado, Dominic Alibhai, Maia Mombru, David J. Fermin,
    Photovoltaic Performance of Phase-Pure Orthorhombic BiSI Thin-Films,
    ACS Applied Energy Materials 2 (2019) 3878-3885 ( abstract )
  425. Tongtong Li, Cheng He, Wenxue Zhang,
    Primitive and O-Functionalized R-Graphyne-like BN Sheet: Candidates for SO2 Sensor with High Sensitivity and Selectivity at Room Temperature,
    ACS Applied Electronic Materials 1 (2019) 34-43 ( abstract )
  426. Yi Chen et al.,
    Co-Fe Mixed Metal Phosphide Nanocubes with Highly Interconnected-Pore Architecture as an Efficient Polysulfide Mediator for Lithium-Sulfur Batteries,
    ACS Nano 13 (2019) 4731-4741 ( abstract )
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    Single-Atom-Thick Active Layers Realized in Nanolaminated Ti3(AlxCu1-x)C2 and Its Artificial Enzyme Behavior,
    ACS Nano 13 (2019) 9198-9205 ( abstract )
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    ACS Nano 13 (2019) 11500-11509 ( abstract )
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    Anion Pillared Metal-Organic Framework Embedded with Molecular Rotors for Size-Selective Capture of CO2 from CH4 and N2,
    ACS Sustainable Chemistry & Engineering 7 (2019) 3138-3144 ( abstract )
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    Nitrogen-Doped Biomass Carbons Meet with Polyoxometalates: Synergistic Catalytic Reductant-Free Aerobic Hydroxylation of Benzene to Phenol,
    ACS Sustainable Chemistry & Engineering 7 (2019) 4230-4238 ( abstract )
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    Seaweed-Derived Nitrogen-Rich Porous Biomass Carbon as Bifunctional Materials for Effective Electrocatalytic Oxygen Reduction and High-Performance Gaseous Toluene Absorbent,
    ACS Sustainable Chemistry & Engineering 7 (2019) 5057-5064 ( abstract )
  432. Yong Tao, Wenqin Zhang, Neng Li, Fazhou Wang, and Shuguang Hu,
    Predicting Hydration Reactivity of Cu-Doped Clinker Crystals by Capturing Electronic Structure Modification,
    ACS Sustainable Chemistry & Engineering 7 (2019) 6412-6421 ( abstract )
  433. Yunacai Ge et al.,
    Ultrathin MoS2 Nanosheets Decorated Hollow CoP Heterostructures for Enhanced Hydrogen Evolution Reaction,
    ACS Sustainable Chemistry & Engineering 7 (2019) 10105-10111 ( abstract )
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    Two-Dimensional Cobaltporphyrin-based Cobalt-Organic Framework as an Efficient Photocatalyst for CO2 Reduction Reaction: A Computational Study,
    ACS Sustainable Chemistry & Engineering 7 (2019) 14102-14110 ( abstract )
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    Mechanistic Insights into the Pathways of Phenol Hydrogenation on Pd Nanostructures,
    ACS Sustainable Chemistry & Engineering 7 (2019) 17126-17136 ( abstract )
  436. Utsab Guharoy, Tomas Ramirez Reina, Emilia Olsson, Sai Gu, and Qiong Cai,
    Theoretical Insights of Ni2P (0001) Surface toward Its Potential Applicability in CO2 Conversion via Dry Reforming of Methane,
    ACS Catalysis 9 (2019) 3487-3497 ( abstract )
  437. Shinya Furukawa, Mayuko Ieda, Ken-ichi Shimizu,
    Heterogeneous Additive-Free Hydroboration of Alkenes Using Cu-Ni/Al2O3: Concerted Catalysis Assisted by Acid-Base Properties and Alloying Effects,
    ACS Catalysis 9 (2019) 5096-5103 ( abstract )
  438. Go Iijima, Tomohiko Inomata, Hitoshi Yamaguchi, Miho Ito, Hideki Masuda,
    Role of a Hydroxide Layer on Cu Electrodes in Electrochemical CO2 Reduction,
    ACS Catalysis 9 (2019) 6305-6319 ( abstract )
  439. Yunzhu Wang, Shinya Furukawa, Ning Yan,
    Identification of an Active NiCu Catalyst for Nitrile Synthesis from Alcohol,
    ACS Catalysis 9 (2019) 6681-6691 ( abstract )
  440. Jiadong Xiao et al.,
    Number of Reactive Charge Carriers—A Hidden Linker between Band Structure and Catalytic Performance in Photocatalysts,
    ACS Catalysis 9 (2019) 8852-8861 ( abstract )
  441. Janis Timoshenko and Anatoly I. Frenkel,
    “Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors,
    ACS Catalysis 9 (2019) 10192-10211 ( abstract )
  442. Gaoda Li et al.,
    Mechanism of Sensitivity Enhancement of a ZnO Nanofilm Gas Sensor by UV Light Illumination,
    ACS Sensors 4 (2019) 1577-1585 ( abstract )
  443. Dongping Xue, Pengtao Wang, Zhanying Zhang, Yan Wang,
    Enhanced methane sensing property of flower-like SnO2 doped by Pt nanoparticles: A combined experimental and first-principle study,
    Sensors and Actuators B: Chemical 296 (2019) 126710 ( abstract )
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    Industrial & Engineering Chemistry Research 58 (2019) 4810-4817 ( abstract )
  445. Francisco Colmenero, Ana Maria Fernandez, Joaquin Cobos, and Vicente Timon,
    Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases,
    ACS Earth and Space Chemistry 3 (2019) 17-28 ( abstract )
  446. Will M. Bender, Udo Becker,
    Quantum-Mechanical Investigation of the Structures and Energetics of Uranium and Plutonium Incorporated into the Magnetite (Fe3O4) Lattice,
    ACS Earth and Space Chemistry 3 (2019) 637-651 ( abstract )
  447. Agnieszka Kozak, Paulina H. Marek, Edyta Pindelska,
    Structural Characterization and Pharmaceutical Properties of Three Novel Cocrystals of Ethenzamide With Aliphatic Dicarboxylic Acids,
    Journal of Pharmaceutical Sciences 108 (2019) 1476-1485 ( abstract )
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    Exploring mechanochemical parameters using a DoE approach: Crystal structure solution from synchrotron XRPD and characterization of a new praziquantel polymorph,
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    Dapsone Form V: A Late Appearing Thermodynamic Polymorph of a Pharmaceutical,
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    Chemical Research in Toxicology 32 (2019) 2063-2077 ( abstract )
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    Journal of Organic Chemistry 84 (2019) 8449-8467 ( abstract )
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    Organometallic MFU-4l(arge) Metal-Organic Frameworks,
    Organometallics 38 (2019) 3444-3452 ( abstract )
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    Scalable Synthesis of Fe/N‐Doped Porous Carbon Nanotube Frameworks for Aqueous Zn-Air Batteries,
    Chemistry-A European Journal 25 (2019) 635-641 ( abstract )
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    Ce(IO3)2F2H2O: The First Rare‐Earth‐Metal Iodate Fluoride with Large Second Harmonic Generation Response,
    Chemistry-A European Journal 25 (2019) 1221-1226 ( abstract )
  455. Peng Lu, Luis Gomez‐Hortiguela, Miguel A. Camblor,
    Synthesis of Pure Silica MWW Zeolite in Fluoride Medium by Using an Imidazolium‐Based Long Dication,
    Chemistry-A European Journal 25 (2019) 1561-1572 ( abstract )
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    [C5H12N]SnCl3: A Tin Halide Organic-Inorganic Hybrid as an Above‐Room‐Temperature Solid‐State Nonlinear Optical Switch,
    Chemistry-A European Journal 25 (2019) 2610-2615 ( abstract )
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    Exploration of New Birefringent Crystals in Bismuth d0 Transition Metal Selenites,
    Chemistry-A European Journal 25 (2019) 3685-3694 ( abstract )
  458. Shuailing Ma et al.,
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    Chemistry-A European Journal 25 (2019) 5051-5057 ( abstract )
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    BaB2O3F2: A Barium Fluorooxoborate with a Unique 2 [B2O3F] Layer and Short Cutoff Edge,
    Chemistry-A European Journal 25 (2019) 6693-6697 ( abstract )
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    β‐CsB9O14: A Triple‐Layered Borate with Edge‐Sharing BO4 Tetrahedra Exhibiting a Short Cutoff Edge and a Large Birefringence,
    Chemistry-A European Journal 25 (2019) 11614-11619 ( abstract )
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    Tripyridine‐Derivative‐Derived Semiconducting Iodo‐Argentate/Cuprate Hybrids with Excellent Visible‐Light‐Induced Photocatalytic Performance,
    Chemistry-An Asian Journal 14 (2019) 269-277 ( abstract )
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    A Semiconducting Organic-Inorganic Hybrid Perovskite‐type Non‐ferroelectric Piezoelectric with Excellent Piezoelectricity,
    Chemistry-An Asian Journal 14 (2019) 1028-1033 ( abstract )
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    (C6H13NH3)2(NH2CHNH2)Pb2I7: A Two‐dimensional Bilayer Inorganic-Organic Hybrid Perovskite Showing Photodetecting Behavior,
    Chemistry-An Asian Journal 14 (2019) 1530-1534 ( abstract )
  464. Lei Kang, Xinyuan Zhang, Fei Liang, Zheshuai Lin, Bing Huang,
    Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction,
    Angewandte Chemie-International Edition 58 (2019) 10250-10254 ( abstract )
  465. Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan,
    Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers,
    Angewandte Chemie-International Edition 58 (2019) 11726-11730 ( abstract )
  466. Prayoonsak Pluengphon, Pornsiri Wanarattikan, Thiti Bovornratanaraks, Burapat Inceesungvorn,
    Pressure‐Induced Formation of Quaternary Compound and In−N Distribution in InGaAsN Zincblende from Ab Initio Calculation,
    ChemistryOpen 8 (2019) 393-398 ( abstract )
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    Silver Oxalate: Mechanical Properties and Extreme Negative Mechanical Phenomena,
    Advanced Theory and Simulations 2 (2019) 1900040 ( abstract )
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    Enhanced Sulfur Transformation by Multifunctional FeS2/FeS/S Composites for High‐Volumetric Capacity Cathodes in Lithium-Sulfur Batteries,
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    Terahertz spectroscopy from air plasmas created by two-color femtosecond laser pulses: The ALTESSE project,
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    Two-dimensional Au2B: Robust non-magnetic metallicity independent of the native defects, strain and functional groups,
    Europhysics Letters 127 (2019) 47002 ( abstract )
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    Electronic and optical properties of spinel Zn2TiO4 under pressure effect: ab initio study,
    The European Physical Journal B 92 (2019) 182 ( abstract )
  474. Reinhard J Maurer and Karsten Reuter,
    Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene,
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    Structural, elastic and vibrational properties of celestite, SrSO4, from synchrotron x-ray diffraction, thermal diffuse scattering and Raman scattering,
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    Optical properties and lattice dynamics of a novel allotrope of orthorhombic elemental germanium,
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    Negative linear compressibility in uranyl squarate monohydrate,
    Journal of Physics: Condensed Matter 31 (2019) 175701 ( abstract )
  478. Lei Tan, Keith Refson and Martin T Dove,
    Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the δ phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the α and δ phases,
    Journal of Physics: Condensed Matter 31 (2019) 255401 ( abstract )
  479. Xinchang Wang, Chengchuan Wang, Xiaotian Shen, Karin Larsson and Fanghong Sun,
    DFT calculations of energetic stability and geometry of O-terminated B- and N-doped diamond (111)-1x1 surfaces,
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    Intrinsic phonon-mediated superconductivity in graphene-like BSi lattice,
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    Confinement effect on the low temperature specific heat for ultrathin silicon nanowires: a first principles study,
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    Computing the self-consistent field in Kohn-Sham density functional theory,
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    Structure-property correlation studies of alkaline-earth metal—azides M(N3)2 (M=Sr, Ba),
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    Effect of M elements (M=Ti, Zr, and Hf) on thermoelectric performance of the half-Heusler compounds MCoBi,
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    Computational study and characteristics of In2S3 thin films: effects of substrate nature and deposition temperature,
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    Cubic Perovskite Pb(Mg1/3Nb2/3)O3: A Damage Tolerant, Machinable, and Thermal barrier coating material,
    Zeitschrift fur Naturforschung A 74 (2019) 71-81 ( abstract )
  493. Ruijiao Jiang, Jianguo Zhang, Qun Wei, Minhua Xue,
    Structural, Mechanical and Electronic Properties of o-BC6N,
    Zeitschrift fur Naturforschung A 74 (2019) 1037-1042 ( abstract )
  494. Zheng Mei, Cui-Fang Li, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites,
    Journal of Materials Science 54 (2019) 7016-7027 ( abstract )
  495. Ye Tian, Dazhong Xu, Ke Chu, Zhen Wei, Wuming Liu,
    Metal-free N, S co-doped graphene for efficient and durable nitrogen reduction reaction,
    Journal of Materials Science 54 (2019) 9088-9097 ( abstract )
  496. J. Xu, Y. Li, B. Hu, Y. Jiang, Q. Li,
    Development of Al-Nb-B master alloy with high Nb/B ratio for grain refinement of hypoeutectic Al-Si cast alloys,
    Journal of Materials Science 54 (2019) 14561-14576 ( abstract )
  497. Ramesh Paudel, Jingchuan Zhu,
    Theoretical Study of Mechanical Stability and Physical Properties of Co2V1−xZrxGa,
    Journal of Superconductivity and Novel Magnetism 32 (2019) 1261-1269 ( abstract )
  498. Shaobo Chen et al.,
    Effect of Fe and Ti Substitution Doping on Magnetic Property of Monolayer CrSi2: a First-Principle Investigation,
    Journal of Superconductivity and Novel Magnetism 32 (2019) 1341-1346 ( abstract )
  499. Yilin Han, Xiaotian Wang,
    First-Principles Investigation of Half-Metallic Ferromagnetism of a New 1:1:1:1 Type Quaternary Heusler Compound YRhTiSi,
    Journal of Superconductivity and Novel Magnetism 32 (2019) 1681-1689 ( abstract )
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    Investigation on Electronic Structures and Magnetic Properties of (Mn, Ga) Co-doped SnO2,
    Journal of Superconductivity and Novel Magnetism 32 (2019) 3601-3607 ( abstract )
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    Influences of pressure on structural and electronic properties of four types of HMX,
    Journal of Molecular Modeling 25 (2019) 63 ( abstract )
  502. Mi Zhong et al.,
    A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations,
    Journal of Molecular Modeling 25 (2019) 164 ( abstract )
  503. Sheng-Hai Zhu et al.,
    A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions,
    Journal of Molecular Modeling 25 (2019) 182 ( abstract )
  504. Rafael de Alencar Rocha, Wiliam Ferreira da Cunha, Luiz Antonio Ribeiro Jr.,
    Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark,
    Journal of Molecular Modeling 25 (2019) 290 ( abstract )
  505. R. Santosh, V. Kumar,
    Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study,
    Journal of Molecular Modeling 25 (2019) 296 ( abstract )
  506. Yantao Wang et al.,
    Prediction of novel ground state and high pressure phases for W2N3: First-principles,
    Computational Materials Science 156 (2019) 215-223 ( abstract )
  507. Linpeng Dong, Jiangang Yu, Yuming Zhang, Renxu Jia,
    Elements (Si, Sn, and Mg) doped α-Ga2O3: First-principles investigations and predictions,
    Computational Materials Science 156 (2019) 273-279 ( abstract )
  508. Jun Li et al.,
    From LaAlO3/SrTiO3 to LaAlO3/KNbO3: Improving the transport properties of two-dimensional electronic gas in created +1/+1 interfaces,
    Computational Materials Science 156 (2019) 286-291 ( abstract )
  509. Hong Ming Tang, Shang-Peng Gao,
    First-principles study of structural, vibrational, and electronic properties of trigonally bonded II-IV-N2,
    Computational Materials Science 158 (2019) 88-97 ( abstract )
  510. Xiaozhen Li, Mengjiang Xing,
    Novel carbon-rich nitride C3N: A superhard phase in monoclinic symmetry,
    Computational Materials Science 158 (2019) 170-177 ( abstract )
  511. Y. Cui et al.,
    Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni),
    Computational Materials Science 158 (2019) 260-264 ( abstract )
  512. Zhao-Jun Zhang, Yan-Long Fu, Wei Cheng, Feng-Shou Zhang,
    Electronic properties of defects induced by hydrogen and helium radiation on Weyl semimetal niobium arsenic,
    Computational Materials Science 160 (2019) 9-15 ( abstract )
  513. Abyay Ghosh, Haranath Ghosh,
    Orbital selective bandwidth renormalization, Lifshitz transition in Rare Earth doped 112 iron based superconductors,
    Computational Materials Science 160 (2019) 62-71 ( abstract )
  514. Eliezer F. Oliveira, Pedro A. S. Autreto, Cristiano F. Woellner, Douglas S. Galvao,
    On the mechanical properties of protomene: A theoretical investigation,
    Computational Materials Science 161 (2019) 190-198 ( abstract )
  515. Qiang Zhao, Zheng Zhang, Mei Huang, Xiaoping Ouyang,
    Effects of transmutation elements in tungsten,
    Computational Materials Science 162 (2019) 133-139 ( abstract )
  516. Mohammad Khalkhali, Xiaomin Ma, Hao Zhang, Qingxia Liu,
    Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations,
    Computational Materials Science 164 (2019) 8-16 ( abstract )
  517. Alexandra M. Goryaeva, Jean-Bernard Maillet, Mihai-Cosmin Marinic,
    Towards better efficiency of interatomic linear machine learning potentials,
    Computational Materials Science 166 (2019) 200-209 ( abstract )
  518. D. Bedghiou, F. Hamza Reguig, A. Boumaza,
    Novel high/ultrahigh pressure structures of TiO2 with low band gaps,
    Computational Materials Science 166 (2019) 303-310 ( abstract )
  519. Qingshuai Li, Zhengyu Liang, Kaichen Sun, Hongzhi Luo,
    Martensitic transformation and magnetic properties of Heusler alloys Co-V-(Al, Ga, In),
    Computational Materials Science 168 (2019) 11-16 ( abstract )
  520. Yue Ma et al.,
    First-principle study on structural, linear and nonlinear optical properties of selenocyanate complex ZnCd(SeCN)4 crystal,
    Computational Materials Science 168 (2019) 154-163 ( abstract )
  521. M. A. Hadi, N. Kelaidis, S. H. Naqib, A. Chroneos, A. K. M. A. Islam,
    Electronic structures, bonding natures and defect processes in Sn-based 211 MAX phases,
    Computational Materials Science 168 (2019) 203-212 ( abstract )
  522. Jianfei Zhao, Zhouhua Wang, Ping Guo, Qiang Luo,
    Molecular level investigation of methane and carbon dioxide adsorption on SiO2 surface,
    Computational Materials Science 168 (2019) 213-220 ( abstract )
  523. Kun Wang, D.Y. Li, Zejie Fei, Xianfeng Ma, Xiaoqin Zeng,
    Discovery of a new crystal structure of LiBeF3 and its thermodynamic and optical properties,
    Computational Materials Science 169 (2019) 109077 ( abstract )
  524. Md Roknuzzaman et al.,
    Ab initio atomistic insights into lead-free formamidinium based hybrid perovskites for photovoltaics and optoelectronics,
    Computational Materials Science 169 (2019) 109118 ( abstract )
  525. Hu Jieqiong, Xie Ming, Chen Yongtai, Fang Jiheng, Yang Youcai,
    Structure, energy and electronic properties of Ag/Cu/M (M=Ni, Pd) interfaces: A first principles study,
    Computational Materials Science 169 (2019) 109133 ( abstract )
  526. Haichuan Chen and Tao Hong,
    First-Principles Investigation of the Mechanical and Thermodynamic Properties of the Metal-Borohydrides as Electrolytes for Solid-State Batteries,
    Journal of the Electrochemical Society 166 (2019) A493-A500 ( abstract )
  527. Andrey Lyalin et al.,
    Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-Ion Batteries Anode,
    Journal of the Electrochemical Society 166 (2019) A5362-A5368 ( abstract )
  528. Xinghua Liang, Yunting Wang,Di Han, Jie Mao, Lingxiao Lan,
    First-principle Study on Sr-doped LiNi0.5Mn1.5O4,
    International Journal of Electrochemical Science 14 (2019) 6315-6324 ( abstract )
  529. Yanhong Zhao et al.,
    Palladium-loaded tantalum oxide modified Pt electrode toward electrochemical oxidation of ethylene glycol,
    Journal of Electroanalytical Chemistry 839 (2019) 166-172 ( abstract )
  530. Chao Ren et al.,
    Nanorod CoFe2O4 modified activated carbon as an efficient electrocatalyst to improve the performance of air cathode microbial fuel cell,
    Journal of Electroanalytical Chemistry 840 (2019) 134-143 ( abstract )
  531. Tariq Ali et al.,
    SnS2 quantum dots growth on MoS2: Atomic-level heterostructure for electrocatalytic hydrogen evolution,
    Electrochimica Acta 300 (2019) 45-52 ( abstract )
  532. Tong Zhang et al.,
    HO· selective cleavage FeS bond for FeS2 electrolysis in alkaline solution,
    Electrochimica Acta 306 (2019) 327-338 ( abstract )
  533. Yaqing Yin et al.,
    A single-step fabrication of CoTe2 nanofilm electrode toward efficient overall water splittingn,
    Electrochimica Acta 307 (2019) 451-458 ( abstract )
  534. Tingting Liu et al.,
    Insight into a class of cobalt nitrides for oxygen evolution catalysis: Nitrogen-rich matters,
    Electrochimica Acta 323 (2019) 134684 ( abstract )
  535. Kun Wang et al.,
    CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX,
    ChemistrySelect 4 (2019) 997-1006 ( abstract )
  536. Jian‐ying Zhang, Gang‐ling Chen, Dong, Xue‐dong Gong,
    Effects of Electronic Delocalization and Hydrostatic Compression on Structure and Properties of Cage Compound 4‐Trinitroethyl‐2,6,8,10,12‐pentanitrohexaazaisowurtzitane,
    ChemistrySelect 4 (2019) 1567-1575 ( abstract )
  537. Katarina Varga et al.,
    Thermally‐Induced Reactions of Aromatic Crystalline Nitroso Compounds,
    ChemistrySelect 4 (2019) 4709-4717 ( abstract )
  538. Yong Pan,
    Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations,
    International Journal of Quantum Chemistry 119 (2019) e25943 ( abstract )
  539. Xiao Dong, Xiuxiu Fang, Yongyong Wang and Xiaohui Song,
    First-principles calculations of Au-supersaturated silicon formed by pulsed-laser irradiation,
    Japanese Journal of Applied Physics 58 (2019) 020904 ( abstract )
  540. Noritake Isomura, Keita Kataoka, Yukihiko Watanabe and Yasuji Kimoto,
    Distinguishing nitrogen-containing sites in the m face of 4H-SiC after nitric oxide annealing by X-ray absorption spectroscopy,
    Japanese Journal of Applied Physics 58 (2019) 051007 ( abstract )
  541. Yuichi Akahama, Hiroshi Fujihisa, Naohisa Hirao and Yasuo Ohishi,
    Relation between O8 cluster shape and vibrational spectra in the ε-phase of solid oxygen,
    Japanese Journal of Applied Physics 58 (2019) 095502 ( abstract )
  542. Tomoe Sanada, Satoshi Tominaka, Kazuo Kojima and Anthony K. Cheetham,
    Violet Luminescence from Zinc-Based Metal-Organic Frameworks Prepared by Solvothermal Synthesis,
    Bulletin of the Chemical Society of Japan 92 (2019) 427-434 ( abstract )
  543. Shigenori Matsushima, Yuya Tanaka, Junko Ishii, Kenji Obata,
    First-principles energy band calculation of a (Ca2+, V5+)-doped Y2Ti2O7 pigment,
    Journal of the Ceramic Society of Japan 127 (2019) 793-801 ( abstract )
  544. Ying Zhang, Jingqin Wang, Huiling Kang,
    Simulation and experimental study on the properties of Fe, Y co‐doped AgSnO2 contact materials,
    IEEJ Transactions on Electrical and Electronic Engineering 14 (2019) 990-995 ( abstract )
  545. Longchao Zhuo et al.,
    Enhanced mechanical and arc erosion resistant properties by homogenously precipitated nanocrystalline fcc-Nb in the hierarchical W-Nb-Cu composite,
    Composites Part B: Engineering 161 (2019) 336-343 ( abstract )
  546. Yanchun Zhou, Huimin Xiang, Fu-Zhi Dai,
    Y5Si3C and Y3Si2C2: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiCf/SiC composites,
    Journal of Materials Science & Technology 35 (2019) 313-322 ( abstract )
  547. Haiming Zhang, Fu-zhi Dai, Huimin Xiang, Zhili Zhang, Yanchun Zhou,
    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 )
  548. 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 )
  549. 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 )
  550. 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 )
  551. Bin E et al.,
    Enhancing catalytic H2 generation by surface electronic tuning of systematically controlled Pt-Pb nanocrystals,
    Nano Research 12 (2019) 2335-2340 ( abstract )
  552. 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 )
  553. 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 )
  554. Zhen Jiao et al.,
    Structural and electronic properties of the α-GeSe surface,
    Surface Science 686 (2019) 17-21 ( abstract )
  555. Gisela Lozano-Blanco, Andrew J. Adamczyk,
    Cobalt-catalyzed nitrile hydrogenation: Insights into the reaction mechanism and product selectivity from DFT analysis,
    Surface Science 688 (2019) 31-44 ( abstract )
  556. Joel Fallaque-Najar, Juan-Carlos Morales-Gomero, Vicente Timon,
    A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces,
    Surface Science 689 (2019) 121458 ( abstract )
  557. 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 )
  558. 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 )
  559. 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 )
  560. 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 )
  561. 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 )
  562. 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 )
  563. 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 )
  564. 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 )
  565. Xingzhi Pang et al.,
    Adsorption and migration behavior of molybdenum atom on graphite (0001) surface,
    Applied Surface Science 470 (2019) 1064-1070 ( abstract )
  566. Wei Shen et al.,
    Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study,
    Applied Surface Science 471 (2019) 309-317 ( abstract )
  567. Wenting Lv et al.,
    Interaction between Cu and Cr coadsorption on MnS inclusions in low alloy steels,
    Applied Surface Science 471 (2019) 425-434 ( abstract )
  568. Bingtian Li et al.,
    Study on the surface activity of t-YSZ nanomaterials by first-principles calculation,
    Applied Surface Science 471 (2019) 1072-1082 ( abstract )
  569. 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 )
  570. 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 )
  571. Li Guan et al.,
    Comparison of geometry models in the study of perovskite heterostructures,
    Applied Surface Science 475 (2019) 185-190 ( abstract )
  572. Zifeng Xie et al.,
    Tuning electronic properties of InSe/arsenene heterostructure by external electric field and uniaxial strain,
    Applied Surface Science 475 (2019) 839-846 ( abstract )
  573. 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 )
  574. 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 )
  575. 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 )
  576. Kan Zhang et al.,
    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 )
  577. 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 )
  578. Xiaolei Xing et al.,
    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 )
  579. 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 )
  580. 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 )
  581. 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 )
  582. 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 )
  583. 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 )
  584. 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 )
  585. Bingtian Li et al.,
    Wetting mechanism of CMAS melt on YSZ surface at high temperature: First-principles calculation,
    Applied Surface Science 483 (2019) 811-818 ( abstract )
  586. 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 )
  587. 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 )
  588. 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 )
  589. 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 )
  590. 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 )
  591. Yang-wen Wu et al.,
    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 )
  592. Abdul Jalil et al.,
    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 )
  593. Guobo Chen, Xia Li, Long Zhou, Shuwei Xia, Liangmin Yu,
    Mechanism insights into Hg(II) adsorption on kaolinite(001) surface: A density functional study,
    Applied Surface Science 488 (2019) 494-502 ( abstract )
  594. Xinguo Ma et al.,
    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 )
  595. Xiang Sun, Kai Zheng, Miao Cai, Jiading Bao, Xianping Chen,
    Excellent carrier mobility and opto/electronics performance material prediction: Focusing on single layer X2Te3 (X=Sb, Bi),
    Applied Surface Science 491 (2019) 690-697 ( abstract )
  596. Meng Xiao et al.,
    Electronic and optical properties of C-doped BN nanotubes by adsorption of typical decomposition products of C3F7CN gas,
    Applied Surface Science 491 (2019) 698-706 ( abstract )
  597. Zhen Zhang, Ningbo Liao ,Hongming Zhou, Wei Xue,
    Atomistic investigation on lithiation mechanism of silicon incorporated with amorphous carbon layer as anode material for lithium-ion battery,
    Applied Surface Science 494 (2019) 111-115 ( abstract )
  598. Huimin Yang et al.,
    The preparation and photoelectric performance of MSe2/SnO2 (M=Mo,W) nanocomposites,
    Applied Surface Science 494 (2019) 501-507 ( abstract )
  599. M. S. M. Shukri, M. N. S. Saimin, M. K. Yaakob, M. Z. A. Yahya, M. F. M. Taib,
    Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study,
    Applied Surface Science 494 (2019) 817-828 ( abstract )
  600. Rajkumar Yadav, Hari Singh, Anil Kumar Sinha,
    Ultra-fine size-controlled Pt (111) nanoparticles supported on mesoporous titania as an efficient photoelectrocatalyst for hydrogen evolution,
    Applied Surface Science 495 (2019) 143525 ( abstract )
  601. Yanjie Ren et al.,
    Influence of oxygen adsorption on the chemical stability and conductivity of transition metal ceramic coatings: First-principle calculations,
    Applied Surface Science 495 (2019) 143530 ( abstract )
  602. Feifei Lu, Lei Liu, Jian Tian,
    Residual gas adsorption effect on the stability of Cs-activated GaN nanowire photocathode,
    Applied Surface Science 497 (2019) 143791 ( abstract )
  603. Huihui Xiong, Haihui Zhang, Liyong Chen,
    Insight into the oxidation mechanism of the intermetallic compound NbAl3: A first-principles study,
    Applied Surface Science 498 (2019) 143858 ( abstract )
  604. Xiao-Hong Li, Hong-Ling Cui, Rui-Zhou Zhang,
    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 )
  605. Qingyang Fan et al.,
    Si-Ge alloys in C2/c phase with tunable direct band gaps: A comprehensive study,
    Current Applied Physics 19 (2019) 1325-1333 ( abstract )
  606. 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 )
  607. Mahmoud Hammouri, Maxim Arsentev, Andey Petrov,
    Ab initio studies of Ti2S3 as a new cathode material for magnesium secondary batteries,
    Materials Today Communications 20 (2019) 100598 ( abstract )
  608. Hong Shang et al.,
    Efficiently suppressing lithium dendrites on atomic level by ultrafiltration membrane of graphdiyne,
    Materials Today Energy 10 (2019) 191-199 ( abstract )
  609. Mingzi Sun, Xinyue Liu, Bolong Huang,
    Dynamically self-activated catalyst for direct synthesis of hydrogen peroxide (H2O2),
    Materials Today Energy 10 (2019) 307-316 ( abstract )
  610. Canzheng Liu, Jinhuan Yao, Zhengguang Zou, Yanwei Li, Guozhong Cao,
    Boosting the cycling stability of hydrated vanadium pentoxide by Y3+ pillaring for sodium-ion batteries,
    Materials Today Energy 11 (2019) 218-227 ( abstract )
  611. Kacem Cherifi et al.,
    Exploring N3 ruthenium dye adsorption onto ZnTiO3 (101) and (110) surfaces for dye sensitized solar cell applications: Full computational study,
    Materials Today Energy 13 (2019) 109-118 ( abstract )
  612. Muhammad Haziq Ridzwan et al.,
    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 )
  613. M.H. Samat, A.M.M. Ali, M.F.M. Taib, O.H. Hassan, M.Z.A. Yahya,
    Structural and electronic properties of TiO2 polymorphs with effective on-site coulomb repulsion term: DFT+U approaches,
    Materials Today-Proceedings 17 (2019) 472-483 ( abstract )
  614. Quan Xu et al.,
    Hydrochromic full-color MXene quantum dots through hydrogen bonding toward ultrahigh-efficiency white light-emitting diodes,
    Applied Materials Today 16 (2019) 90-101 ( abstract )
  615. Qing Guo et al.,
    Efficient and Selective CO2 Reduction Integrated with Organic Synthesis by Solar Energy,
    Chem 5 (2019) 2605-2616 ( abstract )
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    Luminescence Properties of Undoped Langasite Crystals,
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  647. Zhengbing Xiao, Jiawei Hu, Yu Liu, Fang Dong, Yuanchun Huang,
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    Ni-free, built-in nanotubular drug eluting stents: Experimental and theoretical insights,
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    International Journal of Hydrogen Energy 44 (2019) 14588-14595 ( abstract )
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    Theoretical discovery of high capacity hydrogen storage metal tetrahydrides,
    International Journal of Hydrogen Energy 44 (2019) 18153-18158 ( abstract )
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    High-pressure phases induce H-vacancy diffusion kinetics in TM-doped MgH2: Ab initio study for hydrogen storage improvement,
    International Journal of Hydrogen Energy 44 (2019) 21948-21954 ( abstract )
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    Numerical approach to evaluate performance of porous SiC5/4O3/2 as potential high temperature hydrogen gas sensor,
    International Journal of Hydrogen Energy 44 (2019) 26679-26684 ( abstract )
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    Synthesis, structural characterization and thermal decomposition studies of (N2H5)2B12H12 and its solvates,
    International Journal of Hydrogen Energy 44 (2019) 27030-27038 ( abstract )
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    Microstructural Evolution and Mechanical Properties of Intermetallics at the CuW/Al Interface with a Ni Interlayer,
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    Native filament-to-dielectric interfaces in phase change superlattice memories,
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    Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study,
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    Schottky barrier height at metal/ZnO interface: A first-principles study,
    Microelectronic Engineering 216 (2019) 111056 ( abstract )
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    Band alignment calculation of dielectric films on VO2,
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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 )
  685. 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 )
  686. Lei Xu, Lei Zhang, Zhiqiao Chen, Fengxi Yu, Jingfa Li,
    Understanding photoresponsive catechol-based polyoxotitanate molecules: A combined experimental and first principles investigation,
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  687. 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 )
  688. 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,
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  689. Y. Pan, J.L. Chen, M. Wen, W.M. Guan,
    First-principles investigation of structural, mechanical and thermodynamic properties of NiPt2 bimetallic nanomaterial,
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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 )
  692. 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 )
  693. 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,
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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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    First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system,
    Chemical Physics Letters 730 (2019) 587-593 ( abstract )
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    Ultrathin Silicon Oxide Film‐Induced Enhancement of Charge Separation and Transport of Nanostructured Titanium(IV) Oxide Photoelectrode,
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  702. Tao Liu, Duojun Wang, Kewei Shen, Chuanjiang Liu, Li Yi,
    Kinetics of antigorite dehydration: Rapid dehydration as a trigger for lower-plane seismicity in subduction zones,
    American Mineralogist 104 (2019) 282-290 ( abstract )
  703. YoungJae Kim, Aaron S. Wolf, Udo Becker,
    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,
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    Physics and Chemistry of Minerals 46 (2019) 385-401 ( abstract )
  708. Qinbo Cao, Heng Zou, Xiumin Chen, Shuming Wen,
    Flotation selectivity of N-hexadecanoylglycine in the fluorapatite-dolomite system,
    Minerals Engineering 131 (2019) 353-362 ( abstract )
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    Minerals Engineering 138 (2019) 215-225 ( abstract )
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    DFT insights into the electronic properties and adsorption mechanism of HS on smithsonite (101) surface,
    Minerals Engineering 141 (2019) 105846 ( abstract )
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    Exploration the p-type doping mechanism of GaAs nanowires from first-principles study,
    Physics Letters A 383 (2019) 202-209 ( abstract )
  712. L. Feng, X.Y. Zhang,
    The effect of anti-site disorder and tetragonal distortion on the electronic structure of Ti2VSb,
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    Theoretical study on UH4, UH8 and UH10 at high pressure,
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    Optoelectronic properties of two-dimensional GaN adsorbed with H, N and O: A first-principle study,
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    LiB6Si: An indirect band gap semiconductor,
    Physics Letters A 383 (2019) 125862 ( abstract )
  717. Zhikang Yuan, Lingjuan Hao, Mei Xiong, Ruilong Yang, Dongli Yu,
    NaB6Si: A novel wide band gap semiconductor with great hardness,
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    Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations,
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    Thermodynamic description of the K, Be//F, Cl salt system with first-principles calculations,
    Journal of Molecular Liquids 292 (2019) 111384 ( abstract )
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    First-principles calculations and experimental investigation on SnO2@ZnO heterojunction photocatalyst with enhanced photocatalytic performance,
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    Journal of Colloid and Interface Science 554 (2019) 650-657 ( abstract )
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    Azobenzene-based lustrous golden thin films fabricated by electrophoretic deposition,
    Colloids and Surfaces A 579 (2019) 123705 ( abstract )
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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 )
  727. 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 )
  728. 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 )
  729. 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 )
  730. 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 )
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    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 )
  732. 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 )
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    A first-principles study of novel cubic AlN phases,
    Journal of Physics and Chemistry of Solids 130 (2019) 58-66 ( abstract )
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    First-principles analysis of vibrational modes of calcite, magnesite and dolomite,
    Journal of Physics and Chemistry of Solids 131 (2019) 1-9 ( abstract )
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    Martensitic transition and magnetic structure in Zn-doped Heusler alloy Mn2NiGa: A theoretical approach,
    Journal of Physics and Chemistry of Solids 134 (2019) 127-132 ( abstract )
  738. Jie Deng, Zong-Yan Zhao, Zhi-Gang Duan,
    Interfacial properties of Cu7S4/MnS heterostructure from first-principles calculations,
    Journal of Physics and Chemistry of Solids 134 (2019) 141-148 ( abstract )
  739. Shourui Li et al.,
    Effect of high pressure on the typical 2D hydrogen-bonded crystal azodicarbonamide,
    Journal of Physics and Chemistry of Solids 135 (2019) 109096 ( abstract )
  740. 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 )
  741. 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 )
  742. 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 )
  743. 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 )
  744. 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 )
  745. 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 )
  746. Riccarda Caputo, Adem Tekin,
    Can lithium form phases with molybdenum?
    Journal of Solid State Chemistry 271 (2019) 230-238 ( abstract )
  747. 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 )
  748. 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 )
  749. 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 )
  750. Junru Kou, Aihua Cao, Zuo-Hua Liu, Li-Hua Gan,
    Stability, electronic and mechanical properties of superhard materials formed by 4+6+8 membered rings of carbon,
    Journal of Solid State Chemistry 277 (2019) 454-465 ( abstract )
  751. 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 )
  752. 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 )
  753. 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 )
  754. 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 )
  755. 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 )
  756. S. Boucenna et al.,
    Elastic, electronic, chemical bonding and thermodynamic properties of the ternary nitride Ca4TiN4: Ab initio predictions,
    Journal of Molecular Graphics and Modelling 92 (2019) 74-85 ( abstract )
  757. Muhammad Irfan et al.,
    Electronic structure and optical properties of TaNO: An ab initio study,
    Journal of Molecular Graphics and Modelling 92 (2019) 296-302 ( abstract )
  758. 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 )
  759. Wen-Peng Wang, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu,
    The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations,
    Computational and Theoretical Chemistry 1167 (2019) 112603 ( abstract )
  760. Yuko Hayakawa, Toshihiro Isobe, Sachiko Matsushita, Akira Nakajima,
    Photocatalytic activity of Zr2(WO4)(PO4)2,
    Ceramics International 45 (2019) 1430-1433 ( abstract )
  761. 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 )
  762. 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 )
  763. 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 )
  764. 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 )
  765. 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 )
  766. Qian Chen et al.,
    Electronic structure and optical properties of La-doped KSr2Nb5O15: A first-principles investigation,
    Ceramics International 45 (2019) 9967-9976 ( abstract )
  767. 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 )
  768. 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 )
  769. Weina Liu, Haoran Sun,
    Pressure and temperature effect of hexagonal phase FeN2: A first-principle study,
    Ceramics International 45 (2019) 11776-11783 ( abstract )
  770. 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 )
  771. Tong Zhang et al.,
    Synthesis and microstructure evolution of WCoB based cermets during spark plasma sintering,
    Ceramics International 45 (2019) 17536-17544 ( abstract )
  772. Y. Pan,
    Vacancy-enhanced cycle life and electrochemical performance of lithium-rich layered oxide Li2RuO3,
    Ceramics International 45 (2019) 18315-18319 ( abstract )
  773. Kun Liu et al.,
    Carbon content and layers number controlling electronic properties of hybridized graphene and boron nitride,
    Ceramics International 45 (2019) 19380-19387 ( abstract )
  774. Yong Pan, Shuang Chen, Ping Wang, Yuqiong Li, Qinghui Zheng,
    Ge-vacancy improved the optical and electronic properties of GeAs2 semiconductor,
    Ceramics International 45 (2019) 19534-19537 ( abstract )
  775. 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 )
  776. Y. Pan, C. Jing,
    Influence of vacancies on the mechanical and thermodynamic properties of TM2B3(TM=Ru and Os) borides from first-principles calculations,
    Ceramics International 45 (2019) 21373-21378 ( abstract )
  777. Zhixiang Liu, Yunqing Tang, Ningbo Liao, Ping Yang,
    Study on interfacial interaction between Si and ZnO,
    Ceramics International 45 (2019) 21894-21899 ( abstract )
  778. Guofei Wu, Cuihua Zhao, Xi Zhou, Jianhua Chen, Yuqiong Li,
    DFT study on the interaction of HCHO molecule with S-doped TiO2 (001) surface without and with water and oxygen molecules,
    Journal of Materiomics 5 (2019) 558-566 ( abstract )
  779. 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 )
  780. 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 )
  781. 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 )
  782. 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 )
  783. 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 )
  784. Jiwoong Kim, Myungjae Kim, Ki-Min Roh, Ilmo Kang,
    Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf1−xTax)C composites,
    Journal of the American Ceramic Society 102 (2019) 6298-6308 ( abstract )
  785. Xicheng Wang et al.,
    Insight into a novel rare‐earth‐free red‐emitting phosphor Li3Mg2NbO6:Mn4+: Structure and luminescence properties,
    Journal of the American Ceramic Society 102 (2019) 6724-6731 ( abstract )
  786. Lu Ren et al.,
    Predicting properties of MgO·nAl2O3 by first‐principles calculation combined with bond valence models,
    Journal of the American Ceramic Society 102 (2019) 6913-6924 ( abstract )
  787. Mariagrazia Fortino et al.,
    Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations,
    Journal of the American Ceramic Society 102 (2019) 7225-7243 ( abstract )
  788. Peng Wu et al.,
    Theoretical and experimental investigations of mechanical properties for polymorphous YTaO4 ceramics,
    Journal of the American Ceramic Society 102 (2019) 7656-7664 ( abstract )
  789. 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 )
  790. 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 )
  791. 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 )
  792. 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 )
  793. 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 )
  794. 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 )
  795. 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 )
  796. 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 )
  797. 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 )
  798. 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 )
  799. 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 )
  800. 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 )
  801. 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 )
  802. 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 )
  803. 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 )
  804. 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 )
  805. 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 )
  806. 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 )
  807. 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 )
  808. 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 )
  809. 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 )
  810. 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 )
  811. 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 )
  812. 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 )
  813. 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 )
  814. 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 )
  815. 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 )
  816. 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 )
  817. 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 )
  818. 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 )
  819. 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 )
  820. 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 )
  821. 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 )
  822. 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 )
  823. 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 )
  824. 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 )
  825. 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 )
  826. 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 )
  827. 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 )
  828. 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 )
  829. 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 )
  830. 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 )
  831. 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 )
  832. 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 )
  833. 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 )
  834. 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 )
  835. 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 )
  836. Qun Wei et al.,
    New stable structures of HeN3 predicted using first-principles calculations,
    Journal of Alloys and Compounds 800 (2019) 505-511 ( abstract )
  837. 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 )
  838. 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 )
  839. 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 )
  840. Mandeep Dalal et al.,
    A hybrid treatment of Ba2LaV3O11:Eu3+ nanophosphor system: First-principal and experimental investigations into electronic, crystal and the optical structure,
    Journal of Alloys and Compounds 805 (2019) 84-96 ( abstract )
  841. M. Zhang, L.G. Liu, D. Wang, X.Y. An, H. Yang,
    Enhancement of surface state contribution in cadmium doped Bi2Se3 single crystal,
    Journal of Alloys and Compounds 806 (2019) 180-186 ( abstract )
  842. Fei Mao et al.,
    Structural stability and magnetic properties of SmCo5 compounds doped with transition metal elements,
    Journal of Alloys and Compounds 810 (2019) 151888 ( abstract )
  843. Shuailing Ma et al.,
    Investigation the origin and mechanical properties of unusual rigid diamond-like net analogues in manganese tetraboride,
    International Journal of Refractory Metals and Hard Materials 85 (2019) 104845 ( abstract )
  844. Tianxing Yang, Xiujun Han, Zongye Ding, Yuanxu Wang, Jianguo Li,
    Electronic and structural properties of low-index L12-Al3Zr surfaces by first-principle calculations,
    Calphad 66 (2019) 101645 ( abstract )
  845. Rui Zhang, Peifeng Gao, Xingzhe Wang, Youhe Zhou,
    Pressure and temperature dependence of structural and elastic properties of FeSe superconductor by first-principles calculation,
    Cryogenics 102 (2019) 28-34 ( abstract )
  846. H.G. Zhang et al.,
    A theoretical and experimental investigation on the structure and magnetic properties of Mn2CrGa,
    Intermetallics 106 (2019) 71-76 ( abstract )
  847. Zhengtao Shi et al.,
    Microscopic theory of hardness and optimized hardness model of MX1B and M2X2B2 (M=W, Mo; X1=Fe, Co, X2=Fe, Co, Ni) transition-metal ternary borides by the first-principles calculations and experimental verification,
    Intermetallics 114 (2019) 106573 ( abstract )
  848. 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 )
  849. Yaru Luo et al.,
    Efficient Electrocatalytic N2 Fixation with MXene under Ambient Conditions,
    Joule 3 (2019) 279-289 ( abstract )
  850. Minjin Kim et al.,
    Methylammonium Chloride Induces Intermediate Phase Stabilization for Efficient Perovskite Solar Cells,
    Joule 3 (2019) 2179-2192 ( abstract )
  851. 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 )
  852. 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 )
  853. 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 )
  854. Biao Yan et al.,
    Thermal Behavior and Detonation Characterization of 3,3‐Dinitroazetidinium Salicylate,
    Propellants Explosives Pyrotechnics 44 (2019) 175-180 ( abstract )
  855. 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 )
  856. 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 )
  857. 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 )
  858. 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 )
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    Hierarchically assembled two-dimensional gold-boron nitride-tungsten disulphide nanohybrid interface system for electrobiocatalytic applications,
    Materials Chemistry and Physics 226 (2019) 129-140 ( abstract )
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    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 )
  861. 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 )
  862. 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 )
  863. 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 )
  864. 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 )
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    Thermal expansion of energetic material TEX obtained from x-ray diffraction and first principles calculations,
    Journal of Molecular Structure 1195 (2019) 859-862 ( abstract )
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    Structural transformation and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone under high pressures,
    Journal of Molecular Structure 1196 (2019) 691-698 ( abstract )
  867. 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 )
  868. 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 )
  869. 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 )
  870. 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 )
  871. Yanan Li et al.,
    Novel Energetic Coordination Polymers Based on 1,5-Di(nitramino)tetrazole With High Oxygen Content and Outstanding Properties: Syntheses, Crystal Structures, and Detonation Properties,
    Frontiers in Chemistry 7 (2019) 672 ( abstract )
  872. 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 )
  873. 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 )
  874. 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 )
  875. 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 )
  876. 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 )
  877. Mazin Othman, Sabaz Salih, Matin Sedighi, Ergun Kasap,
    Impact of pressure and composition on the mechanical behavior of InxGa1−xAs1−yPy and AlxIn1−xSb1−yPy quaternary alloys,
    Results in Physics 14 (2019) 102400 ( abstract )
  878. Sheng Chen, Theogene Bimenyimana, Mina Guli et al.,
    First-principles study on the electronic properties of perovskites MASnaPb(1−a)XbY(3−b) (X, Y=Cl, Br, I),
    Results in Physics 14 (2019) 102408 ( abstract )
  879. Xiaoyang Bi, Xiaowu Hu, Qinglin Li, Yulong Li,
    Theoretical and experimental investigations on mechanical properties of Co1−xNixSn2 intermetallic compounds,
    Results in Physics 14 (2019) 102439 ( abstract )
  880. Jian Zhou, Jie Lian, Yingchun Ding, Yan Gao, Wenkun Zhu,
    Pressure-induced variation of structural, elastic, vibrational, thermodynamic properties and hardness of C11N4 polymorphs,
    Results in Physics 14 (2019) 102453 ( abstract )
  881. 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 )
  882. Yuki Iwasa et al.,
    Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds,
    Journal of Materials Science: Materials in Electronics 30 (2019) 16827-16832 ( abstract )
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    Magnetic- and electric-dipole radiative rates in multifunctional Ba5Zn4Y8O21:Tb3+ nanorods,
    Journal of Materials Science: Materials in Electronics 30 (2019) 17547-17558 ( abstract )
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    A facile method to synthesize red phosphor K2TiF6:Mn4+ with high luminescence efficiency,
    Journal of Materials Science: Materials in Electronics 30 (2019) 19030-19034 ( abstract )
  885. 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 )
  886. M. Goudarzi, S. S. Parhizgar, J. Beheshtian,
    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 )
  887. 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 )
  888. B. Andriyevsky et al.,
    Electronic Bands and Dielectric Functions of In0.5Tl0.5I Solid State Solution with Structural Defects,
    Journal of Electronic Materials 48 (2019) 5586-5594 ( abstract )
  889. Liyu Hao, Rabah Khenata, Xiaotian Wang, Tie Yang,
    Ab Initio Study of the Structural, Electronic, Magnetic, Mechanical and Thermodynamic Properties of Full-Heusler Mn2CoGa,
    Journal of Electronic Materials 48 (2019) 6222-6230 ( abstract )
  890. Yingju Yang et al.,
    A complete catalytic reaction scheme for Hg0 oxidation by HCl over RuO2/TiO2 catalyst,
    Journal of Hazardous Materials 373 (2019) 660-670 ( abstract )
  891. 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 )
  892. Francisco Colmenero,
    Negative area compressibility in oxalic acid dihydrate,
    Materials Letters 245 (2019) 25-28 ( abstract )
  893. 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 )
  894. Z. Y. Zhao, W. J. Zhao, P. K. Bai, L. Y. Wu, P. C. Huo,
    The interfacial structure of Al/Al4C3 in graphene/Al composites prepared by selective laser melting: First-principles and experimental,
    Materials Letters 255 (2019) 126559 ( abstract )
  895. 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 )
  896. James Sayers, Sergio Lozano-Perez, Rebecca J. Nicholls, Susan Ortner,
    A high-resolution characterization of the oxide-metal interface in Zircaloy-4 and its relation to the oxidation and hydrogen pickup mechanisms,
    Journal of Nuclear Materials 525 (2019) 72-82 ( abstract )
  897. Heng Li et al.,
    First-principles calculations of mechanical and thermodynamic properties of tungsten-based alloy,
    Nanotechnology Reviews 8 (2019) 258-265 ( abstract )
  898. Ruilong Yang et al.,
    Effect of layer and stacking sequence in simultaneously grown 2H and 3R WS2 atomic layers,
    Nanotechnology 30 (2019) 345203 ( abstract )
  899. Sachin Kadian, Gaurav Manik, Ashish Kalkal, Manjinder Singh and Rishi Pal Chauhan,
    Effect of sulfur doping on fluorescence and quantum yield of graphene quantum dots: an experimental and theoretical investigation,
    Nanotechnology 30 (2019) 435704 ( abstract )
  900. Alan Meng, Jing Xing, Xiujuan Li, Lina Yang, Zhenjiang Li,
    Cr(III)-Doped ZnO Nanoflowers: Synthesis, Mechanism and Enhanced Photocatalytic Activity,
    Journal of Nanoscience and Nanotechnology 19 (2019) 2617-2624 ( abstract )
  901. Xin-Feng Diao et al.,
    Study on the Properties of Organic–Inorganic Hole Transport Materials in Perovskite Based on First-Principles,
    Journal of Nanoelectronics and Optoelectronics 14 (2019) 1786-1795 ( abstract )
  902. Zhuo Zi-Ming, Xu Hong, Mao Hong-Kui, Zhang Bao-Hong, Fu Yi-Zheng,
    First-Principles Study on Mg/NbB2 Heterogeneous Nucleation Interface,
    Science of Advanced Materials 11 (2019) 961-967 ( abstract )
  903. Jinghua Li et al.,
    Anion and cation substitution in transition-metal oxides nanosheets for high-performance hybrid supercapacitors,
    Nano Energy 57 (2019) 22-33 ( abstract )
  904. Ningning Song, Zan Gao, Yunya Zhang, Xiaodong Li,
    B4C nanoskeleton enabled, flexible lithium-sulfur batteries,
    Nano Energy 58 (2019) 30-39 ( abstract )
  905. Yonggang Feng et al.,
    Anti-poisoned oxygen reduction by the interface modulated Pd@NiO core@shell,
    Nano Energy 58 (2019) 234-243 ( abstract )
  906. Chao Liang et al.,
    Simultaneously boost diffusion length and stability of perovskite for high performance solar cells,
    Nano Energy 59 (2019) 721-729 ( abstract )
  907. Jiangzhou Qin et al.,
    0D/2D AgInS2/MXene Z-scheme heterojunction nanosheets for improved ammonia photosynthesis of N2,
    Nano Energy 61 (2019) 27-35 ( abstract )
  908. Hemin Zhang et al.,
    Precisely-controlled, a few layers of iron titanate inverse opal structure for enhanced photoelectrochemical water splitting,
    Nano Energy 62 (2019) 20-29 ( abstract )
  909. Mingzi Sun, San-Qiang Shi, Bolong Huang,
    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 )
  910. Yu Qie, Shuo Wang, Qiang Sun,
    Three dimensional metallic porous SiC4 allotropes: Stability and battery applications,
    Nano Energy 63 (2019) 103862 ( abstract )
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    Cubic Germanium monochalcogenides (π-GeS and π-GeSe): Emerging materials for optoelectronic and energy harvesting devices,
    Solar Energy 185 (2019) 211-221 ( abstract )
  912. Mi Zhong et al.,
    Band structures, effective masses and exciton binding energies of perovskite polymorphs of CH3NH3PbI3,
    Solar Energy 190 (2019) 617-621 ( abstract )
  913. Jingjing Guo, Zhongpo Zhou, Hengheng Li, Haiying Wang and Chang Liu,
    Tuning Electronic Properties of Blue Phosphorene/Graphene-Like GaN van der Waals Heterostructures by Vertical External Electric Field,
    Nanoscale Research Letters 14 (2019) 174 ( abstract )
  914. Mingzhu Yang, Jing Guo, Zhanhui Liu, Xiaoqian Fu,
    Comparative study of Cs,O coadsorption on Ga0.75Al0.25N (0001) and (001) surfaces,
    Optical and Quantum Electronics 51 (2019) 45 ( abstract )
  915. Ying Ju, Lei Liu, Feifei Lu,
    Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles,
    Optical and Quantum Electronics 51 (2019) 211 ( abstract )
  916. Francisco Colmenero, Joaquin Cobos, Vicente Timon,
    Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite,
    Theoretical Chemistry Accounts 138 (2019) 46 ( abstract )
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    Construction of zinc-magnesium-iron multinary spinel core-shell microspheres with enhanced photocatalytic properties of 1, 2-dichlorobenzene toxic species,
    Journal of Photochemistry and Photobiology A: Chemistry 382 (2019) 111903 ( abstract )
  918. Noemi Hernandez-Haro, Joaquin Ortega-Castro, Yaroslav B. Martynov, Rashid G. Nazmitdinov, Antonio Frontera,
    DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study,
    Chemical Physics 516 (2019) 225-231 ( abstract )
  919. Guijie He, Ilmira Rozahun, Zhi Li, Jun Zhang, Ming-Hsien Lee,
    Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals,
    Chemical Physics 518 (2019) 101-106 ( abstract )
  920. W. Sukkabot,
    A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP,
    Chemical Physics 523 (2019) 57-62 ( abstract )
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    Electronic band structure, thermodynamics and optical characteristics of BeO1−xAx(A=S, Se, Te) alloys: Insights from ab initio study,
    Chemical Physics 526 (2019) 110414 ( abstract )
  922. D. M. Hoat, Tuan V. Vu, Mohammed M. Obeid, Hamad R. Jappor,
    Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer,
    Chemical Physics 527 (2019) 110499 ( abstract )
  923. Stewart F. Parker, Ian R. Butler,
    Synthesis, Computational Studies, Inelastic Neutron Scattering, Infrared and Raman Spectroscopy of Ruthenocene,
    European Journal of Inorganic Chemistry (2019) 1142-1146 ( abstract )
  924. Wenqiang Chen et al.,
    A New Cadmium‐Based Pb2Cd3(PO4)2(P2O7) with Two Types of Isolated P-O Groups,
    European Journal of Inorganic Chemistry (2019) 1273-1278 ( abstract )
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    Cs2Zn5(PO4)4 and Cs3La(PO4)2: Two Cs‐Containing Phosphates with Three‐Dimensional Frameworks,
    European Journal of Inorganic Chemistry (2019) 2462-2467 ( abstract )
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    Itinerant ferromagnetism induced by electron doping in SrCo2As2,
    Inorganic Chemistry Communications 103 (2019) 25-29 ( abstract )
  927. Bo Zhang et al.,
    [Ni(phen)3]Sn3Se7·1.5H2O: A new two-dimensional layered selenidostannate templated by [Ni(phen)3]2+ complexes,
    Inorganic Chemistry Communications 106 (2019) 76-80 ( abstract )
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    A dual approach to study the synthesis, crystal structure, thermal, optical and nonlinear optical properties of copper (II) malonate complex {(C7H8O2N)2[Cu(C3H2O4)2(H2O)2]},
    Inorganic Chemistry Communications 107 (2019) 107450 ( abstract )
  929. Xichen Chuai et al.,
    Optimization of Electrical Properties of MoS2 Field‐Effect Transistors by Dipole Layer Coulombic Interaction With Trap States,
    Physica Status Solidi - Rapid Research Letters 13 (2019) 1900007 ( abstract )
  930. Daiki Tsuchiya, Koji Sueoka, Hidekazu Yamamoto,
    Density Functional Theory Study on Defect Behavior Related to the Bulk Lifetime of Silicon Crystals for Power Device Application,
    Physica Status Solidi a 216 (2019) 1800615 ( abstract )
  931. Yangzhong Wang, Xin Zhang, Yang Wang, Hongliang Liu, Jiuxing Zhang,
    Enhanced Thermoelectric Properties of n‐type MgSb2 by Excess Magnesium and Tellurium Doping,
    Physica Status Solidi a 216 (2019) 1800811 ( abstract )
  932. Li-Li Ma et al.,
    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,
    Physica Status Solidi b 256 (2019) 1800377 ( abstract )
  933. Mi Zhong, Han Qin, Qi‐Jun Liu, Fu‐Sheng Liu, Bin Tang,
    Structures, Elasticity, and Sensitivity Characteristics of ε‐CL‐20 under High Pressure from First‐Principles Calculations,
    Physica Status Solidi b 256 (2019) 1800440 ( abstract )
  934. Sheng‐Hai Zhu, Han Qin, Fu‐Sheng Liu, Bin Tang, Qi‐Jun Liu,
    Structural, Elastic, Mechanical and Electronic Properties of NbW‐Based Intermetallic Compounds: First‐Principles Calculations,
    Physica Status Solidi b 256 (2019) 1800570 ( abstract )
  935. Yueqin Wang, Chao Zhang, Yin Liu, Mingxu Zhang, Fanfei Min,
    Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO3 Co‐Doped With Os and N: A GGA+U Investigation,
    Physica Status Solidi b 256 (2019) 1800574 ( abstract )
  936. Shuaiqi Li, Liwei Shi, Haiyan Zhu, Wangsuo Xia, Ying Wang,
    Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride,
    Physica Status Solidi b 256 (2019) 1800699 ( abstract )
  937. Shi Shu, Fuda Guo, Yongzhong Zhan,
    Ab initio Insight Into the Structure and Properties of Zr–Si System,
    Physica Status Solidi b 256 (2019) 1900018 ( abstract )
  938. Simin Zhu, Weihua Zhu,
    An Ab Initio Molecular Dynamics study of Low Temperature Effects in Crystalline α‐HMX,
    Physica Status Solidi b 256 (2019) 1900057 ( abstract )
  939. Xiao‐Ge Zhao, Yong Wang, Lei Zhao, Zhen‐Long Lv, Hai‐Yan Wang,
    Electronic, Elastic, and Vibrational Properties of ZrBeSi via First Principles,
    Physica Status Solidi b 256 (2019) 1900118 ( abstract )
  940. Bharti Mohan et al.,
    A dual approach to study the key features of nickel (II) and copper (II) coordination complexes: Synthesis, crystal structure, optical and nonlinear properties,
    Inorganica Chimica Acta 484 (2019) 148-159 ( abstract )
  941. N.El Houda Bensiradj, V. Timon, R. Boussessi, S. Dalbouha, M. L. Senent,
    DFT studies of single and multiple molecular adsorption of CH4, SF6 and H2O in Zeolitic-Imidazolate Framework (ZIF-4 and ZIF-6),
    Inorganica Chimica Acta 490 (2019) 272-281 ( abstract )
  942. Yongjie Wang et al.,
    Spectroscopic properties and martensitic phase transition of Y4Al2O9:Ce single crystals under high pressure,
    Acta Materialia 165 (2019) 346-361 ( abstract )
  943. XiaoYu Chong et al.,
    Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying,
    Acta Materialia 169 (2019) 193-208 ( abstract )
  944. Lei Ding et al.,
    Colossal magnetoresistance in the insulating ferromagnetic double perovskites Tl2NiMnO6: A neutron diffraction study,
    Acta Materialia 173 (2019) 20-26 ( abstract )
  945. Zhen Zhang, Ningbo Liao, Hongming Zhou ,Wei Xue,
    Insight into silicon-carbon multilayer films as anode materials for lithium-ion batteries: A combined experimental and first principles study,
    Acta Materialia 178 (2019) 173-178 ( abstract )
  946. Keren Zhang, Rui Hu, Tiancheng Lei, Jieren Yang,
    Refinement of massive γ phase with enhanced properties in a Ta containing γ-TiAl-based alloys,
    Scripta Materialia 172 (2019) 113-118 ( abstract )
  947. Peng Wang et al.,
    Kinetic suppression of boron-oxygen complexes in p-type Czochralski silicon by tin doping,
    Applied Physics Express 12 (2019) 011005 ( abstract )
  948. Yuta Saito et al.,
    Systematic materials design for phase-change memory with small density changes for high-endurance non-volatile memory applications,
    Applied Physics Express 12 (2019) 051008 ( abstract )
  949. Chuan-Zhen Zhao, Min-Min Zhu, Si-Yu Sun and Yu Guo,
    First-principles study on the band gap energy of ZnSexO1-x in the O-rich range,
    Applied Physics Express 12 (2019) 081004 ( abstract )
  950. 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 )
  951. Moaid K. Hussain, Kai lun Yao,
    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 )
  952. Lei Liu, Feifei Lu, Jian Tian,
    Study of electronic properties on the n-GaN (0001) surface with points defects,
    Applied Physics A 125 (2019) 840 ( abstract )
  953. Ye Yuan et al.,
    Theoretical study on Sn-Sb-based lead-free solder by ab initio molecular dynamics simulation,
    Journal of Materials Research 34 (2019) 2543-2553 ( abstract )
  954. Yong Pan and Delin Pu,
    Hydrogen embrittlement of C40 transition-metal disilicides,
    Journal of Materials Research 34 (2019) 3163-3172 ( abstract )
  955. Gang Zhai and Baomin Sun,
    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 )
  956. Lin Tao et al.,
    Evolution of calcite surface reconstruction and interface adsorption of calcite-CO2 with temperature,
    Materials Research Express 6 (2019) 025035 ( abstract )
  957. Omar M Dawood et al.,
    Predicted bandgap opening in highly-oriented wrinkles formed in chemical vapour deposition grown graphene,
    Materials Research Express 6 (2019) 026311 ( abstract )
  958. Chen Yu, Yao Zheng-Jun, Zhang Ping-Ze and Luo Xi-Xi,
    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 )
  959. 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 )
  960. 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 )
  961. 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 )
  962. Francisco Colmenero,
    Anomalous mechanical behavior of the deltic, squaric and croconic cyclic oxocarbon acids,
    Materials Research Express 6 (2019) 045610 ( abstract )
  963. 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 )
  964. Heng Zhang et al.,
    The electronic, elastic and thermodynamic properties of carbon-and nitrogen-doped Hf2PB: a theoretical approach,
    Materials Research Express 6 (2019) 056507 ( abstract )
  965. Xiaotian Tu et al.,
    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 )
  966. Aihu Xiong and Xiaolong Zhou,
    Tunable electronic and optical properties of novel ZnSe/AlP van der Waals heterostructure,
    Materials Research Express 6 (2019) 075907 ( abstract )
  967. 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 )
  968. 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 )
  969. 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 )
  970. 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 )
  971. 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 )
  972. Cui-Xia Yan et al.,
    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 )
  973. Xuefeng Lu et al.,
    Electronic structures and optical properties of Ni-doped 4H-SiC: dispersion-corrected density functional theory investigations,
    Materials Research Express 6 (2019) 095911 ( abstract )
  974. Aihu Xiong and Xiaolong Zhou,
    The structural, electronic and optical properties of novel GaP/ZnS/AlP multilayer heterostructure: first-principles study,
    Materials Research Express 6 (2019) 095912 ( abstract )
  975. 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 )
  976. Yuehua Dai, Xiaoxiao Chen, Fei Tao, Min Qi and Fei Yang,
    Effect of graphene intercalation on nonlinearity of Ag/quartz/Pt selector: first-principle calculations,
    Materials Research Express 6 (2019) 1050a4 ( abstract )
  977. Jie Deng and Zong-Yan Zhao,
    Effects of non-stoichiometry on electronic structure of CuxSy compounds studied by first-principle calculations,
    Materials Research Express 6 (2019) 105513 ( abstract )
  978. Matiullah Khan, Yi Zeng and Muzaffar Ahmad Boda,
    Step-wise transitions of electrons between valence and conduction bands: a tri-doped TiO2 approach,
    Materials Research Express 6 (2019) 105515 ( abstract )
  979. Zi-Han Ni, Bo Kong, Ti-Xian Zeng, Hui Yang and Zhi-Yu He,
    The effects of the intrinsic defects on the electronic, magnetic and optical properties for bulk and monolayer CdSe: first-principles GGA + U investigations,
    Materials Research Express 6 (2019) 105903 ( abstract )
  980. Zhendong Zhang et al.,
    First-principle calculations of electronic and optical properties of Ti-doped β-Ga2O3 with intrinsic defects,
    Materials Research Express 6 (2019) 105920 ( abstract )
  981. Long Lin et al.,
    Electronic structures and magnetic properties of (Cr, Fe) co-doped 3C-SiC,
    Materials Research Express 6 (2019) 106115 ( abstract )
  982. Kingsley Onyebuchi Obodo et al.,
    DFT + U studies of the electronic and optical properties of ReS2 mono-layer doped with lanthanide atoms,
    Materials Research Express 6 (2019) 106307 ( abstract )
  983. Yu-Lai Song, Zhi-He Dou, Ting-An Zhang, Yan Liu and Guo-Cheng Wang,
    First-principles calculation on the structural, elastic and thermodynamic properties of Ti-Al intermetallics,
    Materials Research Express 6 (2019) 1065a4 ( abstract )
  984. Muhammad Rizwan et al.,
    A review on perovskite lanthanum aluminate (LaAlO3), its properties and applications,
    Materials Research Express 6 (2019) 112001 ( abstract )
  985. Zhongzheng Guo and Xiufan Yang,
    Effects of pressure and temperature on thermodynamic properties of WB3 by first-principles predictions,
    Materials Research Express 6 (2019) 115034 ( abstract )
  986. Dieter Fischer, Bohdan Andriyevsky and J Christian Schon,
    Systematics of the allotrope formation in elemental gallium films,
    Materials Research Express 6 (2019) 116401 ( abstract )
  987. Zhi Hu et al.,
    Microstructural, electronic, and mechanical properties of L12 ordered Al3Er and Al3Yb intermetallics: an experimental and first-principles calculations,
    Materials Research Express 6 (2019) 116516 ( abstract )
  988. Juan Yan, Hongwei Shou, Mingjun Peng, Yonghua Duan and Yong Cao,
    The anisotropic properties and Debye temperatures of Ti-Zn compounds: a first-principles calculation,
    Materials Research Express 6 (2019) 116528 ( abstract )
  989. Ying-Bo Zhao, Wei Zhang and Qing-Yang Fan,
    Physical Properties of Group 14 in P6222 Phase: First-Principles Calculations,
    Communications in Theoretical Physics 71 (2019) 1036-1046 ( abstract )
  990. 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 )
  991. Pengxiang Bai et al.,
    Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations,
    Journal of Semiconductors 40 (2019) 062004 ( abstract )
  992. Hui-Peng Su, Xue-Fang Qin and Zhi-Gang Shao,
    Electronic transport properties of boron and nitrogen pair co-doped 6,6,12-graphyne nanosheet from first principles,
    Physica Scripta 94 (2019) 075801 ( abstract )
  993. 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 )
  994. Wenbin Liu et al.,
    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 )
  995. Haopeng Zhang, Wenbin Liu, Tingting Lin, Wenhong Wang and Guodong Liu,
    Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys,
    Applied Science 9 (2019) 964 ( abstract )
  996. Xiaoshuang Li et al.,
    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 )
  997. Ze-Ren Wang et al.,
    Investigations of the Hydrogen Bonds and Vibrational Spectra of Clathrate Ice XVI,
    Materials 12 (2019) 246 ( abstract )
  998. Bei Cai, Jianbo Liu, Jiahao Li, Menghao Yang and Baixin Liu,
    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 )
  999. Zhou Fan et al.,
    First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene,
    Materials 12 (2019) 649 ( abstract )
  1000. Yaming Fan et al.,
    Theoretical Study of As2O3 Adsorption Mechanisms on CaO surface,
    Materials 12 (2019) 677 ( abstract )
  1001. Yuan Tian and Karin Larsson,
    Effect by Diamond Surface Modification on Biomolecular Adhesion,
    Materials 12 (2019) 865 ( abstract )
  1002. Tong Zhang et al.,
    First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides,
    Materials 12 (2019) 967 ( abstract )
  1003. Lilin Lu, Jiaqi Ni, Zhixian Peng, Haijun Zhang and Jing Liu,
    Hydrogen Embrittlement and Improved Resistance of Al Addition in Twinning-Induced Plasticity Steel: First-Principles Study,
    Materials 12 (2019) 1341 ( abstract )
  1004. Kh. Moradi, A.A. Sabbagh Alvani and D. Poelman,
    Ionic Liquid-Assisted Hydrothermal Synthesis of a Biocompatible Filler for Photo-Curable Dental Composite: From Theory to Experiment,
    Materials 12 (2019) 2339 ( abstract )
  1005. Hongbo Qin et al.,
    Stress Concentration Induced by the Crystal Orientation in the Transient-Liquid-Phase Bonded Joint of Single-Crystalline Ni3Al,
    Materials 12 (2019) 2765 ( abstract )
  1006. Jiaxue You et al.,
    Robust Spin-Gapless Behavior in the Newly Discovered Half Heusler Compound MnPK,
    Materials 12 (2019) 3117 ( abstract )
  1007. Ioannis Papadimitriou, Claire Utton and Panos Tsakiropoulos,
    Ab Initio Study of Ternary W5Si3 Type TM5Sn2X Compounds (TM = Nb, Ti and X = Al, Si),
    Materials 12 (2019) 3217 ( abstract )
  1008. Navaratnarajah Kuganathan, Nikolaos Kelaidis and Alexander Chroneos,
    Defect Chemistry, Sodium Diffusion and Doping Behaviour in NaFeO2 Polymorphs as Cathode Materials for Na-Ion Batteries: A Computational Study,
    Materials 12 (2019) 3243 ( abstract )
  1009. 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 )
  1010. Vladimír Hejtmanek, Martin Dracinsky and Jan Sykora,
    A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions,
    Crystals 9 (2019) 159 ( abstract )
  1011. Liyu Hao et al.,
    Theoretical Study of the Electronic and Magnetic Properties and Phase Stability of the Full Heusler Compound Pd2CoAl,
    Crystals 9 (2019) 422 ( abstract )
  1012. Liang Wang, Jiangshan Liu and Tang Tang,
    The Influence of B, N and Si Doping on the CH3 Adsorption on the Diamond Surface Based on DFT Calculations,
    Crystals 9 (2019) 427 ( abstract )
  1013. Edward J. Higgins, Phil J. Hasnip and Matt I.J. Probert,
    Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm,
    Crystals 9 (2019) 439 ( abstract )
  1014. Zongbin Chen, Heju Xu, Yongchun Gao, Xiaotian Wang and Tie Yang,
    Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects,
    Crystals 9 (2019) 445 ( abstract )
  1015. Zoulikha Hebboul et al.,
    Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3,
    Crystals 9 (2019) 464 ( abstract )
  1016. Pingxia Jin et al.,
    Zn and P Alloying Effect in Sub-Rapidly Solidified LaFe11.6Si1.4 Magnetocaloric Plates,
    Metals 9 (2019) 432 ( abstract )
  1017. Nan Dong et al.,
    Composition Optimum Design and Strengthening and Toughening Mechanisms of New Alumina-Forming Austenitic Heat-Resistant Steels,
    Metals 9 (2019) 921 ( abstract )
  1018. Nianshou Cheng et al.,
    Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide,
    Molecules 24 (2019) 125 ( abstract )
  1019. Jin Tian et al.,
    First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine,
    Molecules 24 (2019) 284 ( abstract )
  1020. Michael Fischer,
    First-Principles Study of AlPO4-H3, a Hydrated Aluminophosphate Zeotype Containing Two Different Types of Adsorbed Water Molecules,
    Molecules 24 (2019) 922 ( abstract )
  1021. 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 )
  1022. Nico Giordano et al.,
    The Effect of Pressure on Halogen Bonding in 4-Iodobenzonitrile,
    Molecules 24 (2019) 2018 ( abstract )
  1023. 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 )
  1024. Xiao-Ling Qin et al.,
    Computational Analysis of Exotic Molecular and Atomic Vibrations in Ice XV,
    Molecules 24 (2019) 3115 ( abstract )
  1025. Jing-Wen Cao et al.,
    DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II,
    Molecules 24 (2019) 3135 ( abstract )
  1026. Peng Xi, Donghui Wang, Wenli Liui, Changsheng Shi,
    DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface,
    Molecules 24 (2019) 3534 ( abstract )
  1027. Young-Il Kim and Patrick M. Woodward,
    Band Gap Modulation of Tantalum(V) Perovskite Semiconductors by Anion Control,
    Catalysts 9 (2019) 161 ( abstract )
  1028. 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 )
  1029. 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 )
  1030. Xiangcheng Shi et al.,
    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 )
  1031. Kyung Min Kim et al.,
    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 )
  1032. Lewis J. Conway and Andreas Hermann,
    High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond,
    Geosciences 9 (2019) 227 ( abstract )
  1033. 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 )
  1034. Weiyong Cui et al.,
    Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective,
    Minerals 9 (2019) 329 ( abstract )
  1035. Chenyang Zhang et al.,
    Novel Insights into the Hydroxylation Behaviors of α-Quartz (101) Surface and its Effects on the Adsorption of Sodium Oleate,
    Minerals 9 (2019) 450 ( abstract )
  1036. Yoo Soo Yi, Yeongcheol Han, Sung Keun Leem, Soon Do Hur,
    Atomistic View of Mercury Cycling in Polar Snowpacks: Probing the Role of Hg2+ Adsorption Using Ab Initio Calculations,
    Minerals 9 (2019) 459 ( abstract )
  1037. Xianchen Wang, Qin Zhang, Song Maoi, Wei Cheng,
    A Theoretical Study on the Electronic Structure and Floatability of Rare Earth Elements (La, Ce, Nd and Y) Bearing Fluorapatite,
    Minerals 9 (2019) 500 ( abstract )
  1038. Yue Yang et al.,
    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 )
  1039. Jianqiao Liu et al.,
    Fluorescence Characteristics of Aqueous Synthesized Tin Oxide Quantum Dots for the Detection of Heavy Metal Ions in Contaminated Water,
    Nanomaterials 9 (2019) 1294 ( abstract )
  1040. Fang Yu and Yu Liu,
    DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure,
    Symmetry 11 (2019) 972 ( abstract )
  1041. Guoyi Dong et al.,
    Crystal structure, luminescence enhancement and white LEDs application of NaZnPO4:Eu3+ red phosphors,
    Journal of Luminescence 206 (2019) 260-266 ( abstract )
  1042. Jy-Chern Chang et al.,
    La6Ba4Si6O24F2:Sm3+ novel red-emitting phosphors: Synthesis, photoluminescence and theoretical calculations,
    Journal of Luminescence 206 (2019) 417-425 ( abstract )
  1043. Zhiyu Yang, Zhaofeng Yang, Qianwen Wei, Qiang Zhou, Zhengliang Wang,
    Luminescence of red-emitting phosphor Rb5Nb3OF18:Mn4+ for warm white light-emitting diodes,
    Journal of Luminescence 210 (2019) 408-412 ( abstract )
  1044. Yu. Hizhnyi et al.,
    Origin of luminescence in ZnMoO4 crystals: Insights from spectroscopic studies and electronic structure calculations,
    Journal of Luminescence 211 (2019) 127-137 ( abstract )
  1045. Changyan Ji et al.,
    High thermal stability and colour saturation red-emitting Ba2AGe2O7: Eu3+ (A = Mg, Zn) phosphors for WLEDs,
    Journal of Luminescence 216 (2019) 116734 ( abstract )
  1046. Yu Guo et al.,
    First-principles study on stability, electronic, mechanical and thermodynamic properties of Al-Cu-RE ternary compounds,
    Solid State Communications 287 (2019) 63-67 ( abstract )
  1047. Mirza H.K. Rubel et al.,
    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 )
  1048. Long Lin et al.,
    Ferromagnetism induced by vacancies in (N, Al)-codoped 6H-SiC,
    Solid State Communications 288 (2019) 28-32 ( abstract )
  1049. 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 )
  1050. 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 )
  1051. 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 )
  1052. M.U. Salma, Md.Atikur Rahman, Md.Ibrahim Kholil, Md.Shahjahan Ali,
    MgCu2-type laves phases CaPt2, SrPd2 and SrPt2: A DFT based ab-initio investigation,
    Solid State Communications 296 (2019) 1-7 ( abstract )
  1053. 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 )
  1054. 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 )
  1055. Long Lin et al.,
    Electronic structures and magnetic properties of S vacancy and Mn doped monolayer MoS2: A first-principle study,
    Solid State Communications 301 (2019) 113702 ( abstract )
  1056. Di-Yan Wang et al.,
    Insights into dynamic molecular intercalation mechanism for AlC battery by operando synchrotron X-ray techniques,
    Carbon 146 (2019) 528-534 ( abstract )
  1057. Haichang Lu, Yuzheng Guo, Jacob W. Martin, Markus Kraft, John Robertson,
    Atomic structure and electronic structure of disordered graphitic carbon nitride,
    Carbon 147 (2019) 483-489 ( abstract )
  1058. 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 )
  1059. Masato Nakaya, Shinta Watanabe, Jun Onoe,
    Control of electric, optical, thermal properties of C60 films by electron-beam irradiation,
    Carbon 152 (2019) 882-887 ( abstract )
  1060. Hao Liu, Min Wang, Duo Duo Zhai, Xiang Ying Chen, Zhong Jie Zhang,
    Design and theoretical study of carbon-based supercapacitors especially exhibiting superior rate capability by the synergistic effect of nitrogen and phosphor dopants,
    Carbon 155 (2019) 223-232 ( abstract )
  1061. Pan Li et al.,
    First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) μ phases,
    MolecMasato Nakaya, Shinta Watanabe, Jun Onoe*ular Simulation 45 (2019) 752-758 ( abstract )
  1062. 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 )
  1063. Jiyong Li et al.,
    Anticorrosion mechanism of Cr-doped nickel-base alloy in Br/O environment: a DFT study,
    Molecular Simulation 45 (2019) 1506-1514 ( abstract )
  1064. Tomasz Gubica et al.,
    Influence of acetylation on anomeric effect in methyl glycosides,
    Molecular Physics 117 (2019) 349-358 ( abstract )
  1065. A. D. Fortes, N. P. Funnell & C. L. Bull,
    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 )
  1066. 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 )
  1067. 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 )
  1068. Haoming Du et al.,
    Al80Cr20N-layer thickness-dependent microstructure and mechanical properties of Al50Cr50N/Al80Cr20N nanomultilayered films,
    Vacuum 162 (2019) 1-7 ( abstract )
  1069. Xiaoyang Bi, Xiaowu Hu, Xiongxin Jiang, Qinglin Li,
    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 )
  1070. Denghui Ji et al.,
    Regulatory tolerance and octahedral factors by using vacancy in APbI3 perovskites,
    Vacuum 164 (2019) 186-193 ( abstract )
  1071. 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 )
  1072. 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 )
  1073. Shiyu Zhu et al.,
    Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides,
    Vacuum 165 (2019) 118-126 ( abstract )
  1074. 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 )
  1075. Yuan Li et al.,
    Insight into the elastic anisotropy of BiM2VO6 (M= Mg, Ca and Cu) ceramics the first-principles calculations,
    Vacuum 166 (2019) 26-31 ( abstract )
  1076. Y. Pan, C. Jing, Y.P. Wu,
    The structure, mechanical and electronic properties of WSi2 from first-principles investigations,
    Vacuum 167 (2019) 374-381 ( abstract )
  1077. Fanfan Niu et al.,
    Gas molecular adsorption effects on the electronic and optical properties of monolayer SnP3,
    Vacuum 168 (2019) 108823 ( abstract )
  1078. Dongzhi Li et al.,
    Insight into the pressure effect on the structural stability and physical properties of cubic sesquioxides X2O3 (X= Sc, Y and In),
    Vacuum 168 (2019) 108855 ( abstract )
  1079. Dongzhi Li et al.,
    Insight into the elastic anisotropy and thermodynamics properties of Tantalum borides,
    Vacuum 169 (2019) 108883 ( abstract )
  1080. Ramesh Paudel, Jingchuan Zhu,
    Magnetism and half-metallicity in bulk and (100), (111)-surfaces of Co2ScSb full Heusler alloy for spintronic applications,
    Vacuum 169 (2019) 108931 ( abstract )
  1081. 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 )
  1082. 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 )
  1083. Yakoub Ayeb et al.,
    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 )
  1084. 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 )
  1085. 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 )
  1086. Huimin Song et al.,
    Syntheses, crystal structures, and characterizations of three new pyrophosphates CsNaZnP2O7, RbNaZnP2O7, and RbLiMgP2O7,
    Solid State Sciences 95 (2019) 105940 ( abstract )
  1087. Jiang Xu et al.,
    Effect of Al alloying on cavitation erosion behavior of TaSi2 nanocrystalline coatings,
    Ultrasonics Sonochemistry 59 (2019) 104742 ( abstract )
  1088. 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 )
  1089. Lei Zhao et al.,
    Coexistence of doping and strain to tune electronic and optical properties of GaN monolayer,
    Superlattices and Microstructures 130 (2019) 93-102 ( abstract )
  1090. Dan Wang et al.,
    First-principles study of electronic, magnetic and optical properties of N doping topological insulator Bi2Se3,
    Superlattices and Microstructures 132 (2019) 106161 ( abstract )
  1091. Shurooq Sabah Abed Al-Abbas, Musa Kadhim Muhsin, Hamad Rahman Jappor,
    Two-dimensional GaTe monolayer as a potential gas sensor for SO2 and NO2 with discriminate optical properties,
    Superlattices and Microstructures 135 (2019) 106245 ( abstract )
  1092. 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 )
  1093. 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 )
  1094. Emad E. El-Katori, Yasser M. Al Angari, Ashraf S. Abousalem,
    Corrosion mitigation of carbon steel by spin coating with Ag-TiO2 gel films in acidic solution: Fabrication, characterization, electrochemical and quantum chemical approaches,
    Surface and Coatings Technology 374 (2019) 852-867 ( abstract )
  1095. Mi Zhong, Wei Zeng, Fu‐Sheng Liu, Bin Tang, Qi‐Jun Liu,
    First‐principles study of the atomic structures, electronic properties, and surface stability of BaTiO3 (001) and (011) surfaces,
    Surface and Interface Analysis 51 (2019) 1021-1032 ( abstract )
  1096. 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 )
  1097. 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 )
  1098. 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 )
  1099. Michael A. Hope, David M. Halat, Jeongjae Lee, Clare P. Grey,
    A 17O paramagnetic NMR study of Sm2O3, Eu2O3, and Sm/Eu-substituted CeO2,
    Solid State Nuclear Magnetic Resonance 102 (2019) 21-30 ( abstract )
  1100. 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 )
  1101. 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 )
  1102. Miri Zilka, Jonathan R. Yates, Steven P. Brown,
    An NMR crystallography investigation of furosemide,
    Magnetic Resonance in Chemistry 57 (2019) 191-199 ( abstract )
  1103. 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 )
  1104. 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 )
  1105. 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 )
  1106. 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 )
  1107. 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 )
  1108. 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 )
  1109. Liuli Yang et al.,
    Extrinsic photoluminescence properties of individual micro-particle of Cs4PbBr6 perovskite with “defect” structure,
    Optics Express 27 (2019) 31207-31216 ( abstract )
  1110. M. Ya. Rudysh et al.,
    Raman Scattering Spectra of β-LiNH4SO4 Crystals,
    Journal of Applied Spectroscopy 85 (2019) 1022-1028 ( abstract )
  1111. 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 )
  1112. 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 )
  1113. 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 )
  1114. 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 )
  1115. Li Chen, Xiaolong Zhou, Jie Yu,
    First-principles study on the electronic and optical properties of the ZnTe/InP heterojunction,
    Journal of Computational Electronics 18 (2019) 749-757 ( abstract )
  1116. Aihu Xiong, Xiaolong Zhou,
    First-principles calculations of the structural, electronic, and optical properties of a ZnS/GaP van der Waals heterostructure,
    Journal of Computational Electronics 18 (2019) 758-769 ( abstract )
  1117. Bai-Xin Dong et al.,
    Design of TiCx nanoparticles and their morphology manipulating mechanisms by stoichiometric ratios: Experiment and first-principle calculation,
    Materials & Design 181 (2019) 107951 ( abstract )
  1118. Lu Chen et al.,
    First-principles calculation on the adhesion strength, fracture mechanism, interfacial bonding of the NiTi (111)//α-Al2O3 (0001) interfaces,
    Materials & Design 183 (2019) 108119 ( abstract )
  1119. 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 )
  1120. 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 )
  1121. Hiromi Nakano,
    Unique crystal structures and their applications as materials for Li1+x-yM1-x-3yTix+4yO3 (M=Nb or Ta, 0.07≤x≤0.33, 0≤y≤0.175),
    Advanced Powder Technology 30 (2019) 2003-2013 ( abstract )
  1122. Md. Mijanur Rahaman et al.,
    Mechanical, electronic, optical, and thermodynamic properties of orthorhombic LiCuBiO4 crystal: a first-priciples study,
    Journal of Materials Research and Technology 8 (2019) 3783-3794 ( abstract )
  1123. Jieshi Chen et al.,
    The Zn accumulation behavior, phase evolution and void formation in Sn-xZn/Cu systems by considering trace Zn: a combined experimental and theoretical study,
    Journal of Materials Research and Technology 8 (2019) 4141-4150 ( abstract )
  1124. 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 )
  1125. Jiqiong Jiang, Shangwang Le, Zhengguang Zou and Yanwei Li,
    First-Principles Investigation on the Structure and Electronic Properties of SrBPO5,
    Ferroelectrics 549 (2019) 276-282 ( abstract )
  1126. 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 )
  1127. 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 )
  1128. 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 )
  1129. 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 )
  1130. 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 )
  1131. 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 )
  1132. Wei Dong Ling et al.,
    First principles investigation of mono-vacancy defective properties of Cr2AlC,
    Physica B: Condensed Matter 552 (2019) 178-183 ( abstract )
  1133. 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 )
  1134. 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 )
  1135. 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 )
  1136. 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 )
  1137. 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 )
  1138. 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 )
  1139. Zifeng Xie et al.,
    Effect of Au2Cl6 doping on stability and work function of graphene,
    Physica B: Condensed Matter 558 (2019) 1-4 ( abstract )
  1140. 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 )
  1141. 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 )
  1142. 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 )
  1143. 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 )
  1144. 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 )
  1145. 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 )
  1146. Sheng-Hai Zhu et al.,
    Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations,
    Physica B: Condensed Matter 568 (2019) 1-5 ( abstract )
  1147. 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 )
  1148. 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 )
  1149. W. Sukkabot,
    Structural and magnetic properties of transition-metal doped scandium nitride (ScN): Spin density functional theory,
    Physica B: Condensed Matter 570 (2019) 236-240 ( abstract )
  1150. Shenggang Zhou et al.,
    First-principles investigations on stability, elastic properties and electronic structures of L12-TiAl3 and D022-TiAl3 under pressure,
    Physica B: Condensed Matter 571 (2019) 118-129 ( abstract )
  1151. Zhuangzhuang Kong, Mingjun Peng, Yong Sun, Deyi Qu, Longke Bao,
    Theoretical predictions of elastic anisotropies and thermal properties of TMRe2 (TM=Sc, Y, Zr and Hf),
    Physica B: Condensed Matter 571 (2019) 222-228 ( abstract )
  1152. Zhuangzhuang Kong, Yonghua Duan, Mingjun Peng, Deyi Qu, Longke Bao,
    Theoretical predictions of thermodynamic and electronic properties of TiM (M=Fe, Ru and Os),
    Physica B: Condensed Matter 573 (2019) 13-21 ( abstract )
  1153. Yu Tian et al.,
    Development of novel interatomic potentials for simulation of rutile TiO2,
    Physica B: Condensed Matter 574 (2019) 311657 ( abstract )
  1154. 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 )
  1155. 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 )
  1156. 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 )
  1157. 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 )
  1158. 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 )
  1159. Huifeng Zhao et al.,
    First-principles study on the electronic and optical properties of two-dimensional graphene-like Zn1−xVxO (x=0.0625, 0.125) monolayer,
    Physica E: Low-dimensional Systems and Nanostructures 113 (2019) 143-151 ( abstract )
  1160. Xing Hong Cai et al.,
    First-principles investigations of a new trigonal boron nitride,
    Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113573 ( abstract )
  1161. Haixia Chen, Yongfeng Qu, Liang Sun, Jianhong Peng, Jijun Ding,
    Band structures and optical properties of Ag and Al co-doped ZnO by experimental and theoretic calculation,
    Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113602 ( abstract )
  1162. Xiaoying Hu et al.,
    Sensing and absorbing of sulfur mustard using Pt-decorated graphene from first-principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113634 ( abstract )
  1163. 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 )
  1164. Tao Man et al.,
    Modulation of piezochromic fluorescence behavior by subtle structural change,
    Dyes and Pigments 166 (2019) 301-306 ( abstract )
  1165. H. Cui et al.,
    Bandgaps properties of III-phosphides (BP, AlP, GaP, InP) materials excited by ultrasonic,
    Optik 177 (2019) 58-63 ( abstract )
  1166. X. Lei et al.,
    First-principle studies of optical properties of BexZn1-xO ternary mixed crystal,
    Optik 178 (2019) 691-697 ( abstract )
  1167. 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 )
  1168. 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 )
  1169. 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 )
  1170. S. S. A. Gillani et al.,
    Effect of magnesium doping on band gap and optical properties of SrZrO3 perovskite: A first-principles study,
    Optik 191 (2019) 132-138 ( abstract )
  1171. Md. Moazzem Hossain,
    First-principles study on the structural, elastic, electronic and optical properties of LiNbO3,
    Heliyon 5 (2019) e01436 ( abstract )
  1172. Jing Chang, Nina Ge, Ke Liu, Xu He,
    High Pressure Effects on Structural, Elastic and Thermodynamic Properties of Tantalum Mononitride,
    Journal of Superhard Materials 41 (2019) 310-320 ( abstract )
  1173. 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 )
  1174. Rinku Majumder, Md Moazzem Hossain,
    First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi,
    Computational Condensed Matter 21 (2019) e00402 ( abstract )
  1175. D. M. Hoat,
    Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me=Sc, Ti and Zr,
    Computational Condensed Matter 21 (2019) e00406 ( abstract )
  1176. K. Beldjoudi, F. Ali Sahraoui, A. Bouhemadou,
    Pressure effect on the structural, elastic and thermodynamic properties of the BeP2N4 compound: First-principles investigation,
    Computational Condensed Matter 21 (2019) e00408 ( abstract )
  1177. Kingsley Onyebuchi Obodo, Cecil Naphtaly Moro Ouma, Joshua Tobechukwu Obodo, Moritz Braun, Dmitri Bessarabov,
    First principles study of single and multi-site transition metal dopant ions in MoS2 monolayer,
    Computational Condensed Matter 21 (2019) e00419 ( abstract )
  1178. 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 )
  1179. 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 )
  1180. 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 )
  1181. Jitao Liu et al.,
    First-principles investigation of the vacancy-related properties of Ta2AlC,
    Modern Physics Letters B 33 (2019) 1950209 ( abstract )
  1182. Xuefeng Lu et al.,
    Density functional study on electric structure and optical properties in Na-doped 3C-SiC,
    Modern Physics Letters B 33 (2019) 1950288 ( abstract )
  1183. Rinku Majumder, Md. Moazzem Hossain and Dipali Shen,
    First-principles study of structural, electronic, elastic, thermodynamic and optical properties of LuPdBi half-Heusler compound,
    Modern Physics Letters B 33 (2019) 1950378 ( abstract )
  1184. 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 )
  1185. 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 )
  1186. 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 )
  1187. 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 )
  1188. 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 )
  1189. Dan Hong et al.,
    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 )
  1190. S. K. Mitro, M. A. Rahman, F. Parvin and A. K. M. A. Islam,
    Intermetallic M Pt3 (M = Ti, Zr, Hf): Elastic, electronic, optical and thermal properties,
    International Journal of Modern Physics B 33 (2019) 1950189 ( abstract )
  1191. Yingjiao Zhou et al.,
    Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation,
    International Journal of Modern Physics B 33 (2019) 1950193 ( abstract )
  1192. Rui Zhang et al.,
    Structural, elastic and electronic properties of new superhard orthorhombic C28,
    International Journal of Modern Physics B 33 (2019) 1950227 ( abstract )
  1193. Yali Wu et al.,
    Impurity concentration effects on mechanical properties of Al-doped B2-NiSc intermetallics from first-principles investigation,
    International Journal of Modern Physics B 33 (2019) 1950287 ( abstract )
  1194. Xin-Kuan Wang, Ruike Yang, Shaowei Ma, Bao Chai and Minhua Xue,
    First-principle calculations of ternary compounds: Immm-BxTi3−xN2,
    International Journal of Modern Physics B 33 (2019) 1950295 ( abstract )
  1195. S. Chandra and V. Kumar,
    Structural, electronic and elastic properties of ZnGeN2 and WZ-GaN under different hydrostatic pressures: A first-principle study,
    International Journal of Modern Physics B 33 (2019) 1950297 ( abstract )
  1196. Zongbin Chen et al.,
    First-Principles Study on a New All-d-Metal Full-Heusler-Based Shape-Memory Alloy Cd2MnPd,
    Spin 9 (2019) 1950012 ( abstract )
  1197. Moaid K. Hussain,
    Effects of Strain on the Half-Metallic and Elastic Properties of FeCrTe and CoCrSi with Clb Structure,
    Spin 9 (2019) 1950018 ( abstract )
  1198. 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 )
  1199. 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 )
  1200. 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 )
  1201. 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 )
  1202. 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 )
  1203. 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 )
  1204. Kecheng Guan et al.,
    Cation-diffusion controlled formation of thin graphene oxide composite membranes for efficient ethanol dehydration,
    Science China Materials 62 (2019) 925-935 ( abstract )
  1205. 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 )
  1206. Zhiqing Xie et al.,
    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 )
  1207. Zhaohong Miao et al.,
    A new barium-containing alkali metal silicate fluoride NaBa3Si2O7F with deep-UV optical property,
    Science China Materials 62 (2019) 1454-1462 ( abstract )
  1208. Junben Huang, Siru Guo, Zhizhong Zhang, Zhihua Yang and Shilie Pan,
    Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides,
    Science China Materials 62 (2019) 1798-1806 ( abstract )
  1209. Tao Hu, Yan Gao, Maxim Molokeev, Zhiguo Xia and Qinyuan Zhang,
    Non-stoichiometry in Ca2Al2SiO7 enabling mixed-valent europium toward ratiometric temperature sensing,
    Science China Materials 62 (2019) 1807-1814 ( abstract )
  1210. Xiao-Xue Wang, Xiao-Bao Li, Chun-Li Hu, Fang Kong and Jiang-Gao Mao,
    Ag4Hg(SeO3)2(SeO4): a novel SHG material created in mixed valent selenium oxides by in situ synthesis,
    Science China Materials 62 (2019) 1821-1830 ( abstract )
  1211. YuanYuan He, Chao Chen, Na Cheng, ShiYun Xiong, JianWei Zhao,
    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 )
  1212. 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 )
  1213. Chenxu Zhao, Wang Gao, Qing Jiang,
    CO adsorption on metal doped 2D InSe: Mechanism and application,
    Progress in Natural Science: Materials International 29 (2019) 305-309 ( abstract )
  1214. Chao Hou et al.,
    Anode material with Li-Si nano-domains in three-dimensional carbon network,
    Progress in Natural Science: Materials International 29 (2019) 310-315 ( abstract )
  1215. Yan Su, Junyu Fan, Zhaoyang Zheng, Jijun Zhao,
    Uniaxial compression behavior and spectroscopic properties of energetic 1,1-diamino-2,2-dinitroethylene (FOX-7) crystals from density functional theory calculations,
    Progress in Natural Science: Materials International 29 (2019) 329-334 ( abstract )
  1216. 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 )
  1217. 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 )
  1218. 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 )
  1219. 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 )
  1220. 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 )
  1221. 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 )
  1222. 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 )
  1223. 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 )
  1224. Jiang Cheng-Lu, Zeng Wei, Liu Fu-Sheng, Tang Bin, Liu Qi-Jun,
    Phase stability, mechanical and electronic properties of Hf-Te alloys from first-principles calculations,
    Chinese Journal of Physics 60 (2019) 122-132 ( abstract )
  1225. Md. Aminul Islam, Md. Abdul Momin, Meherun Nesa,
    Effect of Fe doping on the structural, optical and electronic properties of BaTiO3: DFT based calculation,
    Chinese Journal of Physics 60 (2019) 731-738 ( abstract )
  1226. Liyu Hao, Ming Tan, Rabah Khenata, Xiaotian Wang, Tie Yang,
    Computational study of the electronic, magnetic, mechanical and thermodynamic properties of new equiatomic quaternary heusler compounds TiZrRuZ (Z=Al, Ga, In),
    Chinese Journal of Physics 62 (2019) 54-64 ( abstract )
  1227. W. Sukkabot,
    Spin density functional calculations of the electronic structures and magnetic properties of transition-metal doped BeO,
    Chinese Journal of Physics 62 (2019) 335-341 ( abstract )
  1228. Muhammad Rizwan et al.,
    Implementation of magnesium doping in SrTiO3 for correlating electronic, structural and optical properties: A DFT study,
    Chinese Journal of Physics 62 (2019) 388-394 ( abstract )
  1229. 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 )
  1230. 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 )
  1231. Die Zhang et al.,
    Crystal structures and decomposing of B-P compounds under pressure,
    Chinese Physics B 28 (2019) 056101 ( abstract )
  1232. Yuan You, Mu-Fu Yan, Ji-Hong Yan, Gang Sun and Chao Wang,
    First principles study of interactions of oxygen–carbon–vacancy in bcc Fe,
    Chinese Physics B 28 (2019) 106102 ( abstract )
  1233. Ji Zhang and De-Ming Zhang,
    First-principles study of oxygen adsorbed on Au-doped RuO2 (110) surface,
    Chinese Physics B 28 (2019) 116107 ( abstract )
  1234. 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 )
  1235. 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 )
  1236. Wang Peng, Chen Zhi-Rong, LI Hao-Hong,
    Tetrameric (Bi4I16)4- Iodobismuthate Templated by 1,ω-Bis(isoquinoline)alkane Cation: Structure, Photoluminescence and Enhanced Thermochromism,
    Chinese Journal of Structural Chemistry 38 (2019) 1485-1493 ( abstract )
  1237. 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 )
  1238. Jun-ru Kou, Ai-hua Cao, Song-li Liu, and Li-hua Gan,
    o-C8 carbon: A new allotrope of superhard carbon,
    Chinese Journal of Chemical Physics 32 (2019) 357-364 ( abstract )
  1239. 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 )
  1240. Dong Xiang, Guangfu Ji, Weihua Zhu,
    Ab initio molecular dynamics simulations study on initial decompositions of β‐HMX at high temperature coupled with high pressures,
    Journal of the Chinese Chemical Society 66 (2019) 1429-1435 ( abstract )
  1241. Zhao Sheng-xiang, Song Xue-yan, Xing Xiao-ling, Li Yan, Ju Xue-hai,
    Vibrational Spectra and Isotope Effect of Dihydroxylammonium 5,5’-Bis(Tetrazole)-1,1’-Diolate under High Pressure,
    Spectroscopy and Spectral Analysis 39 (2019) 2946-2952 ( abstract )
  1242. Hui-ning Zhang et al.,
    First-principles study on stability, electronic, and mechanical properties of La-C and Ce-C binary compounds,
    Journal of Iron and Steel Research International 26 (2019) 771-778 ( abstract )
  1243. 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 )
  1244. 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 )
  1245. M. A. Ghebouli, B. Ghebouli, M. Fatmi, T. Chihi,
    Study of the Structural, Elastic, Electronic and Optical Properties of the Ternary Acetylides A2MC2 (A = Na, K) and (M = Pb, Pt),
    Journal of the Korean Physical Society 75 (2019) 678-684 ( abstract )
  1246. 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 )
  1247. Jianguo Zhang, Ruijiao Jiang, Yangyang Tuo, Taian Yao, Dongyun Zhang,
    Elastic Properties and Elastic Anisotropy of ZrN2 and HfN2,
    Acta Physica Polonica A 135 (2019) 546-552 ( abstract )
  1248. S. Boucetta,
    Investigation on Structural, Elastic and Thermodynamic Properties of MgNi3 Intermetallic Compound Using Density Functional Theory,
    Acta Physica Polonica A 136 (2019) 479-485 ( abstract )
  1249. 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 )
  1250. 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 )
  1251. 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 )
  1252. 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 )
  1253. 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 )
  1254. M. Radjai, D. Maouche, N. Guechi, S. Cheddadi, Z. Kechidi,
    Investigation of structural and elastic properties of monoclinic Ba2P7X (X = Cl, Br, I) Zintl Salts compounds,
    Condensed Matter Physics 22 (2019) 33702 ( abstract )
  1255. LinJing Liu, Liangchong Lian, Jie Yu,
    Stability, Mechanical Properties and Anisotropic Elastic Properties of GaxMgy Compounds,
    Materials Research 22 (2019) e20180624 ( abstract )
  1256. Eini Puhakka, Xiaodong Li, Jussi Ikonen, Marja Siitari-Kauppi,
    Sorption of selenium species onto phlogopite and calcite surfaces: DFT studies,
    Journal of Contaminant Hydrology 227 (2019) 103553 ( abstract )
  1257. 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 )
  1258. 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 )
  1259. 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 )
  1260. Q C Wu et al.,
    Photocatalytic degradation performance of La3+/Y3+/Eu3+ co-doped TiO2 loading on nickel foam,
    IOP Conference Series: Materials Science and Engineering 504 (2019) 012036 ( abstract )
  1261. Z M Tang et al.,
    First-principles study on electronic structure and photoelectric properties of zinc blende InxGa1-xN with different in doping concentrations,
    IOP Conference Series: Materials Science and Engineering 504 (2019) 012080 ( abstract )
  1262. J. Synowczynski-Dunn, K. Behler, J. C. LaSalvia, C. Marvel, and M. Harmer,
    First Principles Model of Yttrium Adsorption on Boron Suboxide (0001) Surface,
    Proc. of the 42nd International Conference on Advanced Ceramics and Composites 39 (2019) 205-212 ( abstract )

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