BIOVIA Materials Studio

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CASTEP Scientific References - 2017

  1. Victor Naden Robinson, Yanchao Wang, Yanming Ma, and Andreas Hermann,
    Stabilization of ammonia-rich hydrate inside icy planets,
    Proceedings of the National Academy of Sciences of the United States of America 114 (2017) 9003-9008 ( abstract )
  2. Florian Moreau et al.,
    Unravelling exceptional acetylene and carbon dioxide adsorption within a tetra-amide functionalized metal-organic framework,
    Nature Communications 8 (2017) 14085 ( abstract )
  3. Xuemiao Yin et al.,
    Rare earth separations by selective borate crystallization,
    Nature Communications 8 (2017) 14438 ( abstract )
  4. Jun Chen et al.,
    Tunable thermal expansion in framework materials through redox intercalation,
    Nature Communications 8 (2017) 14441 ( abstract )
  5. Giorgio Sernicola et al.,
    In situ stable crack growth at the micron scale,
    Nature Communications 8 (2017) 108 ( abstract )
  6. Xiaoming Xu et al.,
    Alkaline earth metal vanadates as sodium-ion battery anodes,
    Nature Communications 8 (2017) 460 ( abstract )
  7. Peng-Fei Li et al.,
    A semiconducting molecular ferroelectric with a bandgap much lower than that of BiFeO3,
    NPG Asia Materials 9 (2017) e342 ( abstract )
  8. Arsham Ghasemi et al.,
    Van der Waals epitaxy between the highly lattice mismatched Cu-doped FeSe and Bi2Te3,
    NPG Asia Materials 9 (2017) e402 ( abstract )
  9. Huihui Ma, Junqin Zhang, Bin Zhao, Qun Wei, and Yintang Yang,
    First-principles study on mechanical and elastic properties of BixAl1-xP alloys,
    AIP Advances 7 (2017) 065007 ( abstract )
  10. Xianfeng Li et al.,
    Assessment on the structural, elastic and electronic properties of Nb3Ir and Nb3Pt: A first-principles study,
    AIP Advances 7 (2017) 065012 ( abstract )
  11. Chunqiang Zhuang and Lei Liu,
    Atomic-scale friction behavior of layered graphene and graphene-like BN materials modulated by interaction potential,
    AIP Advances 7 (2017) 085103 ( abstract )
  12. Yuehua Dai et al.,
    The study about the resistive switching based on graphene/NiO interfaces,
    AIP Advances 7 (2017) 085308 ( abstract )
  13. Hongfei Li and John Robertson,
    Yttrium passivation of defects in GeO2 and GeO2/Ge interfaces,
    Applied Physics Letters 110 (2017) 032903 ( abstract )
  14. Jie Su, Liping Feng, Yan Zhang, and Zhengtang Liu,
    Defect induced gap states in monolayer MoS2 control the Schottky barriers of Pt-mMoS2 interfaces,
    Applied Physics Letters 110 (2017) 161604 ( abstract )
  15. H. Li and J. Robertson,
    Germanium oxidation occurs by diffusion of oxygen network interstitials,
    Applied Physics Letters 110 (2017) 222902 ( abstract )
  16. Weishan Yan et al.,
    Optically induced reversible wettability transition on single crystal lithium niobate surfaces,
    Applied Physics Letters 111 (2017) 091603 ( abstract )
  17. Fuyang Tian, Yang Wang, and Levente Vitos,
    Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys,
    Journal of Applied Physics 121 (2017) 015105 ( abstract )
  18. Q. Yang, S. L. Zhang, X. P. Chen, M. Cai and C. J. Tan,
    Fluorosilicene/chlorosilicene bilayer semiconductor with tunable electronic and optical propertiess,
    Journal of Applied Physics 121 (2017) 055701 ( abstract )
  19. B. Peng, Y. M. Zhang, L. P. Dong, Y. T. Wang, and R. X. Jia,
    The effect of ions on the magnetic moment of vacancy for ion-implanted 4H-SiC,
    Journal of Applied Physics 121 (2017) 133904 ( abstract )
  20. S. L. Li et al.,
    Improvement of electrical-resistivity model for polycrystalline films of metals with non-spherical Fermi surface: A case for Os films,
    Journal of Applied Physics 121 (2017) 134503 ( abstract )
  21. Nilesh Mazumder et al.,
    Negative capacitance in ZnO1-xChx (Ch=S, Se, Te): Role of localized charge recombination,
    Journal of Applied Physics 121 (2017) 135702 ( abstract )
  22. Kun Luo et al.,
    New hexagonal boron nitride polytypes with triple-layer periodicity,
    Journal of Applied Physics 121 (2017) 165102 ( abstract )
  23. Mei Xiong et al.,
    Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes,
    Journal of Applied Physics 121 (2017) 165106 ( abstract )
  24. Li-Bin Shi et al.,
    First principles calculations of the interface properties of α-Al2O3/MoS2 and effects of biaxial strain,
    Journal of Applied Physics 121 (2017) 205305 ( abstract )
  25. Haichang Lu, Yuzheng Guo, and John Robertson,
    Charge transfer doping of graphene without degrading carrier mobility,
    Journal of Applied Physics 121 (2017) 224304 ( abstract )
  26. Yufei Gao et al.,
    Superhard sp2-sp3 hybridized BC2N: A 3D crystal with 1D and 2D alternate metallicity,
    Journal of Applied Physics 121 (2017) 225103 ( abstract )
  27. Sihao Xia, Lei Liu, Yu Diao, and Shu Feng,
    Doping process of p-type GaN nanowires: A first principle study,
    Journal of Applied Physics 122 (2017) 135102 ( abstract )
  28. Bjorn Wehinger, Alessandro Mirone, Michael Krisch, and Alexei Bosak,
    Full Elasticity Tensor from Thermal Diffuse Scattering,
    Physical Review Letters 118 (2017) 035502 ( abstract )
  29. Ioan B. Magdau and Graeme J. Ackland,
    Infrared Peak Splitting from Phonon Localization in Solid Hydrogen,
    Physical Review Letters 118 (2017) 145701 ( abstract )
  30. Xigui Yang et al.,
    Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods,
    Physical Review Letters 118 (2017) 245701 ( abstract )
  31. Feng Peng et al.,
    Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity,
    Physical Review Letters 119 (2017) 107001 ( abstract )
  32. Joseph C. A. Prentice, Bartomeu Monserrat, and R. J. Needs,
    First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond,
    Physical Review B 95 (2017) 014108 ( abstract )
  33. Volker L. Deringer and Gabor Csanyi,
    Machine learning based interatomic potential for amorphous carbon,
    Physical Review B 95 (2017) 094203 ( abstract )
  34. John Trail, Bartomeu Monserrat, Pablo Lopez Rios, Ryo Maezono, and Richard J. Needs,
    Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs,
    Physical Review B 95 (2017) 121108 ( abstract )
  35. Kang Xia, Jian Sun, Chris J. Pickard, Dennis D. Klug, and Richard J. Needs,
    Ground state structure of high-energy-density polymeric carbon monoxide,
    Physical Review B 95 (2017) 144102 ( abstract )
  36. Ning Liu et al.,
    Two-dimensional semiconducting gold,
    Physical Review B 95 (2017) 155311 ( abstract )
  37. Zhiping Lin et al.,
    Thermal conductivities in NaSnAs, NaSnP, and NaSn2As2 : Effect of double lone-pair electrons,
    Physical Review B 95 (2017) 165201 ( abstract )
  38. Jia-He Lin, Hong Zhang, Xin-Lu Cheng, and Yoshiyuki Miyamoto,
    Single-layer group IV-V and group V-IV-III-VI semiconductors: Structural stability, electronic structures, optical properties, and photocatalysis,
    Physical Review B 96 (2017) 035438 ( abstract )
  39. Bi-Ching Shih and Jonathan R. Yates,
    Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U,
    Physical Review B 96 (2017) 045142 ( abstract )
  40. D. Zimmer et al.,
    Phase transition of tetragonal copper sulfide Cu2S at low temperatures,
    Physical Review B 96 (2017) 054108 ( abstract )
  41. M. B. da Silva et al.,
    Improved description of the structural and optoelectronic properties of DNA/RNA nucleobase anhydrous crystals: Experiment and dispersion-corrected density functional theory calculations,
    Physical Review B 96 (2017) 085206 ( abstract )
  42. Christophe Bellin et al.,
    Disorder-order phase transition at high pressure in ammonium fluoride,
    Physical Review B 96 (2017) 094110 ( abstract )
  43. I. O. Thomas, S. J. Clark, and T. Lancaster,
    Exchange constants in molecule-based magnets derived from density functional methods,
    Physical Review B 96 (2017) 094403 ( abstract )
  44. Xiang-Long Yu et al.,
    Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2,
    Physical Review B 96 (2017) 125138 ( abstract )
  45. Cancan Ling et al.,
    Solvothermal synthesis of CdIn2S4 photocatalyst for selective photosynthesis of organic aromatic compounds under visible light,
    Scientific Reports 7 (2017) 27 ( abstract )
  46. Guopeng Han, Ying Wang, Xin Su, Zhihua Yang & Shilie Pan,
    Growth, Properties, and Theoretical Analysis of M2LiVO4 (M=Rb, Cs) Crystals: Two Potential Mid-Infrared Nonlinear Optical Materials,
    Scientific Reports 7 (2017) 1901 ( abstract )
  47. D. H. Yu et al.,
    Understanding the Unusual Response to High Pressure in KBe2BO3F2,
    Scientific Reports 7 (2017) 4027 ( abstract )
  48. Zhiwei Ma, Juntao Li, Chunyu Liu, Chenglin Sun & Mi Zhou,
    High Pressure Spectroscopic Investigation on Proton Transfer in Squaric Acid and 4,4'-Bipyridine Co-crystal,
    Scientific Reports 7 (2017) 4677 ( abstract )
  49. Bin Xu, Toshiro Kaneko, Yasushi Shibuta & Toshiaki Kato,
    Preferential synthesis of (6,4) single-walled carbon nanotubes by controlling oxidation degree of Co catalyst,
    Scientific Reports 7 (2017) 11149 ( abstract )
  50. Linpeng Dong, Renxu Jia, Bin Xin, Bo Peng & Yuming Zhang,
    Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3,
    Scientific Reports 7 (2017) 40160 ( abstract )
  51. Lanling Zhao et al.,
    Improvement of thermoelectric properties and their correlations with electron effective mass in Cu1.98SxSe1−x,
    Scientific Reports 7 (2017) 40436 ( abstract )
  52. Ningbo Liao, Miao Zhang, Hongming Zhou & Wei Xue,
    Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations,
    Scientific Reports 7 (2017) 42705 ( abstract )
  53. Changlong Tan, Zhipeng Tai, Kun Zhang, Xiaohua Tian & Wei Cai,
    Simultaneous enhancement of magnetic and mechanical properties in Ni-Mn-Sn alloy by Fe doping,
    Scientific Reports 7 (2017) 43387 ( abstract )
  54. Fu-Zhi Dai & Yanchun Zhou,
    Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt),
    Scientific Reports 7 (2017) 43416 ( abstract )
  55. Yukun Gao & Penggang Yin,
    Origin of asymmetric broadening of Raman peak profiles in Si nanocrystals,
    Scientific Reports 7 (2017) 43602 ( abstract )
  56. Shuailing Ma et al.,
    Manganese mono-boride, an inexpensive room temperature ferromagnetic hard material,
    Scientific Reports 7 (2017) 43759 ( abstract )
  57. Chaoyu He et al.,
    Five low energy phosphorene allotropes constructed through gene segments recombination,
    Scientific Reports 7 (2017) 46431 ( abstract )
  58. B. Mate et al.,
    Laboratory study of methyl isocyanate ices under astrophysical conditions,
    Monthly Notices of the Royal Astronomical Society 470 (2017) 4222-4230 ( abstract )
  59. Yi Yang et al.,
    High mechanical strength in Zn4B6O13 with an unique sodalite-cage structure,
    RSC Advances 7 (2017) 2038-2043 ( abstract )
  60. Yanzhou Sun, Zhihua Yang, Dianwei Hou and Shilie Pan,
    Theoretical investigation on the balance between large band gap and strong SHG response in BMO4 (M = P and As) crystals,
    RSC Advances 7 (2017) 2804-2809 ( abstract )
  61. Yang Chi, Sheng-Ping Guo and Huai-Guo Xue,
    Band gap tuning from an indirect EuGa2S4 to a direct EuZnGeS4 semiconductor: syntheses, crystal and electronic structures, and optical properties,
    RSC Advances 7 (2017) 5039-5045 ( abstract )
  62. M. Ya. Rudysh et al.,
    Ionicity and birefringence of α-LiNH4SO4 crystals: ab initio DFT study, X-ray spectroscopy measurements,
    RSC Advances 7 (2017) 6889-6901 ( abstract )
  63. E. Aubert et al.,
    Silver(I) coordination polymers with 3,3',5,5'-tetrasubstituted 4,4'-bipyridine ligands: towards new porous chiral materials,
    RSC Advances 7 (2017) 7358-7367 ( abstract )
  64. Ying Li et al.,
    Structural stability and electronic property in K2S under pressure,
    RSC Advances 7 (2017) 7424-7430 ( abstract )
  65. Dong Xiang and Weihua Zhu,
    Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations,
    RSC Advances 7 (2017) 8347-8356 ( abstract )
  66. Zhifeng Huang, Fei Chen, Jianwen Zhang, Qiang Shen and Lianmeng Zhang,
    Electronic, optical and mechanical properties of SrSi6N8 and SrSi6N8O via first-principles,
    RSC Advances 7 (2017) 8779-8785 ( abstract )
  67. Shaobin Tang, Weihua Wu, Xiaojun Xie, Xiaokang Li and Junjing Gu,
    Band gap opening of bilayer graphene by graphene oxide support doping,
    RSC Advances 7 (2017) 9862-9871 ( abstract )
  68. Weimin Yang et al.,
    Adjusting the band structure and defects of ZnO quantum dots via tin doping,
    RSC Advances 7 (2017) 11345-11354 ( abstract )
  69. Bo Zhang, Lailei Wu and Zhihong Li,
    Predicted structural evolution and detailed insight into configuration correlation, mechanical properties of silicon–boron binary compounds,
    RSC Advances 7 (2017) 16109-16118 ( abstract )
  70. Chao Zhang et al.,
    Towards high visible light photocatalytic activity in rare earth and N co-doped SrTiO3: a first principles evaluation and prediction,
    RSC Advances 7 (2017) 16282-16289 ( abstract )
  71. M. Mahbubur Rahman et al.,
    Investigation of the post-annealing electromagnetic response of Cu–Co oxide coatings via optical measurement and computational modellingg,
    RSC Advances 7 (2017) 16826-16835 ( abstract )
  72. Weiguang Ran et al.,
    Mn2+ doped CdAl2O4 phosphors with new structure and special fluorescence properties: experimental and theoretical analysis,
    RSC Advances 7 (2017) 17612-17619 ( abstract )
  73. Mingliang Wang et al.,
    Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations,
    RSC Advances 7 (2017) 20241-20251 ( abstract )
  74. Juanjuan Lu et al.,
    Experimental and ab initio studies of two UV nonlinear optical materials,
    RSC Advances 7 (2017) 20259-20265 ( abstract )
  75. Tingting Yan et al.,
    Pressure-induced phase transition in N-H...O hydrogen-bonded crystalline malonamide,
    RSC Advances 7 (2017) 22105-22111 ( abstract )
  76. Magnus F. Graf et al.,
    Observing different modes of mobility in lithium titanate spinel by nuclear magnetic resonance,
    RSC Advances 7 (2017) 25276-25284 ( abstract )
  77. Lei Zhang, Yulin Wu, Yao Liu and Hui Li,
    DFT study of single water molecule adsorption on the (100) and (101) surfaces of KH2PO4,
    RSC Advances 7 (2017) 26170-26178 ( abstract )
  78. T. Babuka, K. Glukhov, Y. Vysochanskii and M. Makowska-Janusik,
    New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn2P2S6 crystal,
    RSC Advances 7 (2017) 27770-27779 ( abstract )
  79. Qiang Zhao, Zheng Zhang, Yang Li and Xiaoping Ouyang,
    The mechanical and thermodynamic properties of β-Si1−xC,
    RSC Advances 7 (2017) 28499-28505 ( abstract )
  80. Leyan Nian et al.,
    BaCu2MIVQ4 (MIV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations,
    RSC Advances 7 (2017) 29378-29385 ( abstract )
  81. Renhui Zhang et al.,
    First-principles investigation of a β-MnO2 and graphene composite as a promising cathode material for rechargeable Li-ion batteries,
    RSC Advances 7 (2017) 29821-29826 ( abstract )
  82. Ningbo Liao, Beirong Zheng, Miao Zhang and Wei Xue,
    First-principles calculation of lithium insertion into homogeneous a-SiC2/5O6/5 as high performance anode,
    RSC Advances 7 (2017) 30559-30563 ( abstract )
  83. Shu-Kai Yao et al.,
    Computing analysis of lattice vibrations of ice VIII,
    RSC Advances 7 (2017) 31789-31794 ( abstract )
  84. J. H. Yao, Z. L. Yin, Z. G. Zou and Y. W. Li,
    Y-doped V2O5 with enhanced lithium storage performance,
    RSC Advances 7 (2017) 32327-32335 ( abstract )
  85. Zhijie Liu, Yanxin Wang and Hongwei Gao,
    Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study,
    RSC Advances 7 (2017) 34714-34721 ( abstract )
  86. Zhen-Yu Yuan et al.,
    Computational assignments of lattice vibrations of ice Ic,
    RSC Advances 7 (2017) 36801-36806 ( abstract )
  87. S. Zhao, J. H. Li, S. M. An, S. N. Li and B. X. Liu,
    Computational assisted design of the favored composition for metallic glass formation in a Ca–Mg–Cu system,
    RSC Advances 7 (2017) 39082-39088 ( abstract )
  88. Bin Zheng et al.,
    Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs),
    RSC Advances 7 (2017) 41499-41503 ( abstract )
  89. Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju,
    Theoretical investigations on the phase transition of pure and Li-doped AlH3,
    RSC Advances 7 (2017) 42024-42029 ( abstract )
  90. Minmin Guo et al.,
    Enhanced photoelectric performance of (2Al, S) co-doped rutile SnO2,
    RSC Advances 7 (2017) 42940-42945 ( abstract )
  91. Yong Pan, Weiming Guan and Pengyu Mao,
    Insulator-to-metal transition of lithium–sulfur battery,
    RSC Advances 7 (2017) 44326-44332 ( abstract )
  92. Yunkun Zhang et al.,
    Revealing phase relations between Fe2B7 and FeB4 and hypothetical Fe2B7-type Ru2B7 and Os2B7: first-principles calculations,
    RSC Advances 7 (2017) 44860-44866 ( abstract )
  93. Ying Li et al.,
    Unexpected stable stoichiometries and superconductivity of potassium-rich sulfides,
    RSC Advances 7 (2017) 44884-44889 ( abstract )
  94. Matthew J. Cliffe et al.,
    Metal–Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal–Organic Framework,
    Journal of the American Chemical Society 139 (2017) 5397-5404 ( abstract )
  95. Joshua M. Stratford et al.,
    Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach,
    Journal of the American Chemical Society 139 (2017) 7273-7286 ( abstract )
  96. Zamirbek Akimbekov et al.,
    Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions,
    Journal of the American Chemical Society 139 (2017) 7952-7957 ( abstract )
  97. Shenghan Zou et al.,
    Stabilizing Cesium Lead Halide Perovskite Lattice through Mn(II) Substitution for Air-Stable Light-Emitting Diodes,
    Journal of the American Chemical Society 139 (2017) 11443-11450 ( abstract )
  98. Yarong Gu et al.,
    Pressure-Induced Emission Enhancement of Carbazole: The Restriction of Intramolecular Vibration,
    J. Phys. Chem. Lett. 8 (2017) 4191-4196 ( abstract )
  99. I. G. Batyrev,
    Modeling of Extended N—H Solids at High Pressures,
    J. Phys. Chem. A 121 (2017) 638-647 ( abstract )
  100. Masae Takahashi, Nubuyuki Okamura, Xinyi Fan, Hitoshi Shirakawa, and Hiroaki Minamide,
    Temperature Dependence in the Terahertz Spectrum of Nicotinamide: Anharmonicity and Hydrogen-Bonded Network,
    J. Phys. Chem. A 121 (2017) 2558-2564 ( abstract )
  101. Ondrej Socha, Paul Hodgkinson, Cory M. Widdifield, Jonathan R. Yates, and Martin Dracinsky,
    Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplingsk,
    J. Phys. Chem. A 121 (2017) 4103-4113 ( abstract )
  102. Jennifer A. Ciezak-Jenkins, G. M. Borstad, and I. G. Batyrev,
    Characterization of the Isothermal Compression Behavior of LLM-172,
    J. Phys. Chem. A 121 (2017) 4263-4271 ( abstract )
  103. Hang Xiao et al.,
    Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene,
    J. Phys. Chem. A 121 (2017) 6135-6149 ( abstract )
  104. Yanxin Wang and Hongwei Gao,
    Mechanism of CO2 Reforming of CH4 on a Pt4/ZrO2(101) Surface: A Density Functional Theory Study,
    J. Phys. Chem. B 121 (2017) 5238-5246 ( abstract )
  105. Xiang-Mei Shi, Jian-Chen Li, Xing-You Lang, and Qing Jiang,
    Enhanced Sodium-Ion Mobility and Electronic Transport of Hydrogen-Incorporated V2O5 Electrode Materials,
    J. Phys. Chem. C 121 (2017) 5974-5982 ( abstract )
  106. Francisco Colmenero, Laura. J. Bonales, Joaquin Cobos, and Vicente Timon,
    Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory,
    J. Phys. Chem. C 121 (2017) 5994-6001 ( abstract )
  107. Gang Wu et al.,
    Confirmation of the Structural Phase Transitions in XeF2 under High Pressure,
    J. Phys. Chem. C 121 (2017) 6264-6271 ( abstract )
  108. Alfonso Pedone, Federico Palazzetti, and Vincenzo Barone,
    Models of Aged Magnesium–Silicate–Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation,
    J. Phys. Chem. C 121 (2017) 7319-7330 ( abstract )
  109. Shijin Zhu et al.,
    Mesoporous Ni-Doped δ-Bi2O3 Microspheres for Enhanced Solar-Driven Photocatalysis: A Combined Experimental and Theoretical Investigation,
    J. Phys. Chem. C 121 (2017) 9394-9401 ( abstract )
  110. Kelly Machado et al.,
    Study of NaF–AlF3 Melts by Coupling Molecular Dynamics, Density Functional Theory, and NMR Measurements,
    J. Phys. Chem. C 121 (2017) 10289-10297 ( abstract )
  111. Stewart F. Parker, Jack L. Parker, and Marek Jura,
    Structure and Vibrational Spectra of 2,5-Diiodothiophene: A Model for Polythiophene,
    J. Phys. Chem. C 121 (2017) 12636-12642 ( abstract )
  112. Francisco Colmenero, Laura. J. Bonales, Joaquin Cobos, and Vicente Timon,
    Density Functional Theory Study of the Thermodynamic and Raman Vibrational Properties of γ-UO3 Polymorph,
    J. Phys. Chem. C 121 (2017) 14507-14516 ( abstract )
  113. Ning Wang et al.,
    Thermodynamic Simulation of the RDX–Aluminum Interface Using ReaxFF Molecular Dynamics,
    J. Phys. Chem. C 121 (2017) 14597-14610 ( abstract )
  114. Daniel M. Dawson, Robert F. Moran, and Sharon E. Ashbrook,
    An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and 29Si Isotropic Chemical Shift in Silica Zeolites,
    J. Phys. Chem. C 121 (2017) 15198-15210 ( abstract )
  115. Guangchao Li et al.,
    Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation,
    J. Phys. Chem. C 121 (2017) 16921-16931 ( abstract )
  116. Sorajit Arrerut, Kenichi Takarabe, and Udomsilp Pinsook,
    Mechanical and Electronic Properties of Carbon Nitride Methanediide under High Pressure,
    J. Phys. Chem. C 121 (2017) 16959-16963 ( abstract )
  117. Yajie Huang, Liangliang Li, Yuan-Hua Lin, and Ce-Wen Nan,
    Liquid Exfoliation Few-Layer SnSe Nanosheets with Tunable Band Gap,
    J. Phys. Chem. C 121 (2017) 17530-17537 ( abstract )
  118. Yohei Takeda et al.,
    Photoluminescence Properties of Double Perovskite Tantalates Activated with Mn4+, AE2LaTaO6:Mn4+ (AE = Ca, Sr, and Ba),
    J. Phys. Chem. C 121 (2017) 18837-18844 ( abstract )
  119. Tingting Yan, Dongyang Xi, Zhenning Ma, Xufeng Fan, and Yang Li,
    Pressure-Induced Reversible Amorphization in Hydrogen-Bonded Crystalline Phenyl Carbamate Form-I,
    J. Phys. Chem. C 121 (2017) 19365-19372 ( abstract )
  120. Feifei Xia et al.,
    Tuning the Electronic and Optical Properties of Monolayers As, Sb, and Bi via Surface Charge Transfer Doping,
    J. Phys. Chem. C 121 (2017) 19530-19537 ( abstract )
  121. Chen Xu Zhao, Yi Fan Bu, Wang Gao, and Qing Jiang,
    CO2 Reduction Mechanism on the Pb(111) Surface: Effect of Solvent and Cations,
    J. Phys. Chem. C 121 (2017) 19767-19773 ( abstract )
  122. Carlos Jimenez-Orozco, Elizabeth Florez, Andres Moreno, Ping Liu, and Jose A. Rodriguez,
    Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions,
    J. Phys. Chem. C 121 (2017) 19786-19795 ( abstract )
  123. Shin-ichi Naya et al.,
    Solid-Phase Photochemical Growth of Composition-Variable Au–Ag Alloy Nanoparticles in AgBr Crystal,
    J. Phys. Chem. C 121 (2017) 20763–20768 ( abstract )
  124. Marcin Selent et al.,
    Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy,
    Chemistry - A European Journal 23 (2017) 5258-5269 ( abstract )
  125. Felix Scheidt et al.,
    Emulating Natural Product Conformation by Cooperative, Non-Covalent Fluorine Interactions,
    Chemistry - A European Journal 23 (2017) 6142-6149 ( abstract )
  126. Lili Liu et al.,
    Design and Synthesis of a Series of Novel Mixed Borate and Carbonate Halides,
    Chemistry - A European Journal 23 (2017) 10451-10459 ( abstract )
  127. Yuxiang Liu et al.,
    The effect of defects on Cu-doped CdS: A first-principles study,
    Europhysics Letters 117 (2017) 57007 ( abstract )
  128. Zhen-Long Lv, Hong-Ling Cui, Xiao-Hong Li, Hui Wang, Guang-Fu Ji,
    First principles study of the vibrational, dielectric and thermal properties of SrClF,
    The European Physical Journal B 90 (2017) 57 ( abstract )
  129. Mi Zhong et al.,
    Influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane,
    The European Physical Journal B 90 (2017) 115 ( abstract )
  130. Jiangtao Du et al.,
    Ab initio exploration of d0 digital magnetic heterostructures: the case of MgO and CaO δ-doped with potassium,
    The European Physical Journal B 90 (2017) 118 ( abstract )
  131. Qi Wei et al.,
    Na2(H2en)[B5O8(OH)]2[B3O4(OH)]2 and Na3(HCOO)[B5O8(OH)]: Two Borates Co-Templated by Inorganic Cations and Organic Compounds,
    European Journal of Inorganic Chemistry (2017) 4061-4067 ( abstract )
  132. Zelin Dai et al.,
    A terahertz study of taurine: Dispersion correction and mode couplings,
    The Journal of Chemical Physics 146 (2017) 124119 ( abstract )
  133. Michael Fischer and Ross J. Angel,
    Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations,
    The Journal of Chemical Physics 146 (2017) 174111 ( abstract )
  134. A. Moyassari, M. Unge, M. S. Hedenqvist, U. W. Gedde, and F. Nilsson,
    First-principle simulations of electronic structure in semicrystalline polyethylene,
    The Journal of Chemical Physics 146 (2017) 204901 ( abstract )
  135. Katharina Diller, Reinhard J. Maurer, Moritz Muller, and Karsten Reuter,
    Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization,
    The Journal of Chemical Physics 146 (2017) 214701 ( abstract )
  136. Bingbing Zhang, Guoqiang Shi, Zhihua Yang, Fangfang Zhang and Shilie Pan,
    Fluorooxoborates: Beryllium-Free Deep-Ultraviolet Nonlinear Optical Materials without Layered Growth,
    Angewandte Chemie International Edition 56 (2017) 3916-3919 ( abstract )
  137. Jiasheng Lu et al.,
    Solid-State 17O NMR Reveals Hydrogen-Bonding Energetics: Not All Low-Barrier Hydrogen Bonds Are Strong,
    Angewandte Chemie International Edition 56 (2017) 6166-6170 ( abstract )
  138. Bolong Huang, Dengfeng Peng and Caofeng Pan,
    "Energy Relay Center" for doped mechanoluminescence materials: a case study on Cu-doped and Mn-doped CaZnOS,
    Physical Chemistry Chemical Physics 19 (2017) 1190-1208 ( abstract )
  139. German Molpeceres et al.,
    Structure and infrared spectra of hydrocarbon interstellar dust analogs,
    Physical Chemistry Chemical Physics 19 (2017) 1352-1360 ( abstract )
  140. Carlos Jimenez-Orozco, Elizabeth Florez, Andres Moreno, Ping Liu and Jose A. Rodriguez,
    Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study,
    Physical Chemistry Chemical Physics 19 (2017) 1571-1579 ( abstract )
  141. C. M. Handley and C. L. Freeman,
    A new potential for methylammonium lead iodide,
    Physical Chemistry Chemical Physics 19 (2017) 2313-2321 ( abstract )
  142. Martin Dracínsky, Jan Storch, Vladimir Cirkva, Ivana Csarovac and Jan Sykora,
    Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations,
    Physical Chemistry Chemical Physics 19 (2017) 2900-2907 ( abstract )
  143. Jakub Cajzl et al.,
    Erbium ion implantation into diamond – measurement and modelling of the crystal structure,
    Physical Chemistry Chemical Physics 19 (2017) 6233-6245 ( abstract )
  144. Rafael Escribano et al.,
    Simulations and spectra of water in CO matrices,
    Physical Chemistry Chemical Physics 19 (2017) 7280-7287 ( abstract )
  145. Zhaogang Zhang et al.,
    Simultaneous covalent and noncovalent carbon nanotube/Ag3PO4 hybrids: new insights into the origin of enhanced visible light photocatalytic performance,
    Physical Chemistry Chemical Physics 19 (2017) 7955-7963 ( abstract )
  146. L. Baggetto et al.,
    Atomic scale structure of amorphous aluminum oxyhydroxide, oxide and oxycarbide films probed by very high field 27Al nuclear magnetic resonance,
    Physical Chemistry Chemical Physics 19 (2017) 8101-8110 ( abstract )
  147. Changchun Wang et al.,
    WB2: not a superhard material for strong polarization character of interlayer W–B bonding,
    Physical Chemistry Chemical Physics 19 (2017) 8919-8924 ( abstract )
  148. Maciej Krzystyniak et al.,
    Nuclear dynamics and phase polymorphism in solid formic acid,
    Physical Chemistry Chemical Physics 19 (2017) 9064-9074 ( abstract )
  149. Bolong Huang and Mingzi Sun,
    Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels,
    Physical Chemistry Chemical Physics 19 (2017) 9457-9469 ( abstract )
  150. Wen-Wu Dai and Zong-Yan Zhao,
    DFT study on the interfacial properties of vertical and in-plane BiOI/BiOIO3 hetero-structures,
    Physical Chemistry Chemical Physics 19 (2017) 9900-9911 ( abstract )
  151. Chang Zhou et al.,
    Thermal mismatch strain induced disorder of Y2Mo3O12 and its effect on thermal expansion of Y2Mo3O12/Al composites,
    Physical Chemistry Chemical Physics 19 (2017) 11778-11785 ( abstract )
  152. S. Zhao, J. H. Li, S. M. An, S. N. Li and B. X. Liu,
    Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary system,
    Physical Chemistry Chemical Physics 19 (2017) 12056-12063 ( abstract )
  153. Xiaochen Shen et al.,
    More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor,
    Physical Chemistry Chemical Physics 19 (2017) 12628-12632 ( abstract )
  154. Yu-dong Fu et al.,
    The role of group III, IV elements in Nb4AC3 MAX phases (A = Al, Si, Ga, Ge) and the unusual anisotropic behavior of the electronic and optical properties,
    Physical Chemistry Chemical Physics 19 (2017) 15471-15483 ( abstract )
  155. Xiaoxiao Cao, Yingying Huang, Xue Jiang, Yan Su and Jijun Zhao,
    Phase diagram of water–methane by first-principles thermodynamics: discovery of MH-IV and MH-V hydrates,
    Physical Chemistry Chemical Physics 19 (2017) 15996-16002 ( abstract )
  156. C. F. Araujo et al.,
    Inelastic neutron scattering study of reline: shedding light on the hydrogen bonding network of deep eutectic solvents,
    Physical Chemistry Chemical Physics 19 (2017) 17998-18009 ( abstract )
  157. K. Zheng, Q. Yang, C. J. Tan, H. Y. Ye and X. P. Chen,
    A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations,
    Physical Chemistry Chemical Physics 19 (2017) 18330-18337 ( abstract )
  158. Kingsley Onyebuchi Obodo, Cecil Napthaly Moro Ouma, Joshua Tobechukwu Obodo and Moritz Braun,
    Influence of transition metal doping on the electronic and optical properties of ReS2 and ReSe2 monolayers,
    Physical Chemistry Chemical Physics 19 (2017) 19050-19057 ( abstract )
  159. Y. Pan and W. M. Guan,
    Probing the balance between ductility and strength: transition metal silicides,
    Physical Chemistry Chemical Physics 19 (2017) 19427-19433 ( abstract )
  160. Jie Su, Liping Feng, Siyang Liu and Zhengtang Liu,
    Non-invasively improving the Schottky barriers of metal–MoS2 interfaces: effects of atomic vacancies in a BN buffer layer,
    Physical Chemistry Chemical Physics 19 (2017) 20582-20592 ( abstract )
  161. Tao Liu, Israel Temprano and Stephen J. Jenkins,
    Increased thermal stability of activated N2 adsorbed on K-promoted Ni{110},
    Physical Chemistry Chemical Physics 19 (2017) 21848-21855 ( abstract )
  162. Zong-You Jiang and Zong-Yan Zhao,
    Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surface,
    Physical Chemistry Chemical Physics 19 (2017) 22069-22077 ( abstract )
  163. Shi-Yu Liu et al.,
    Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics,
    Physical Chemistry Chemical Physics 19 (2017) 22190-22196 ( abstract )
  164. Michael Fischer,
    Computational evaluation of aluminophosphate zeotypes for CO2/N2 separation,
    Physical Chemistry Chemical Physics 19 (2017) 22801-22812 ( abstract )
  165. Hongyan Liu, Qiaoyun Qin, Riguang Zhang, Lixia Ling and Baojun Wang,
    Insights into the mechanism of the capture of CO2 by K2CO3 sorbent: a DFT study,
    Physical Chemistry Chemical Physics 19 (2017) 24357-24368 ( abstract )
  166. Cong Hu et al.,
    The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation,
    Physical Chemistry Chemical Physics 19 (2017) 25270-25276 ( abstract )
  167. Frank F. Yun, D. L. Cortie and X. L. Wang,
    Tuning the electronic structure in stanene/graphene bilayers using strain and gas adsorption,
    Physical Chemistry Chemical Physics 19 (2017) 25574-25581 ( abstract )
  168. Miri Zilka et al.,
    Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data,
    Physical Chemistry Chemical Physics 19 (2017) 25949-25960 ( abstract )
  169. Ying Zhou et al.,
    Non-noble metal plasmonic photocatalysis in semimetal bismuth films for photocatalytic NO oxidation,
    Physical Chemistry Chemical Physics 19 (2017) 25610-25616 ( abstract )
  170. Han Xu, Bei Miao, Minhua Zhang, Yifei Chen and Lichang Wang,
    Mechanism of C–C and C–H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study,
    Physical Chemistry Chemical Physics 19 (2017) 26210-26220 ( abstract )
  171. Satoshi Ishikawa et al.,
    Identification of the catalytically active component of Cu–Zr–O catalyst for the hydrogenation of levulinic acid to γ-valerolactone,
    Green Chemistry 19 (2017) 225-236 ( abstract )
  172. Dongdong Xu et al.,
    LiRb2LaB2O6: a new rare-earth borate with a MOF-5-like topological structure and a short UV cut-off edge,
    Dalton Transactions 46 (2017) 193-199 ( abstract )
  173. Qiuling Tang et al.,
    A novel 3-D photoluminescent cuprous chloride polymer based on bifunctional imidazolate/tetrazolate bridges,
    Dalton Transactions 46 (2017) 1372-1376 ( abstract )
  174. Jinyu Hu, Zuju Ma, Rongjian Sa, Yongfan Zhang and Kechen Wu,
    A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective,
    Dalton Transactions 46 (2017) 2635-2642 ( abstract )
  175. Guang-mao Li, Qiong Liu, Kui Wu, Zhi-hua Yang and Shi-lie Pan,
    Na2CdGe2Q6 (Q = S, Se): two metal-mixed chalcogenides with phase-matching abilities and large second-harmonic generation responses,
    Dalton Transactions 46 (2017) 2778-2784 ( abstract )
  176. Xiao-Wu Lei et al.,
    Di-pyridyl organic cation directed hybrid cuprous halogenides: syntheses, crystal structures and photochromism and photocatalysis,
    Dalton Transactions 46 (2017) 4209-4217 ( abstract )
  177. Ming Wen et al.,
    ACaBO3 (A = Cs, Rb): two new cubic borates with isolated BO3 groups,
    Dalton Transactions 46 (2017) 4968-4974 ( abstract )
  178. A. Benmakhlouf et al.,
    New pressure-induced polymorphic transitions of anhydrous magnesium sulfate,
    Dalton Transactions 46 (2017) 5058-5068 ( abstract )
  179. Qiong Liu et al.,
    LiMCO3 (M = K, Rb, Cs): a series of mixed alkali carbonates with large birefringence,
    Dalton Transactions 46 (2017) 6894-6899 ( abstract )
  180. Zhaofeng Yang et al.,
    Novel red-emitting phosphors A2HfF6:Mn4+ (A = Rb+, Cs+) for solid-state lighting,
    Dalton Transactions 46 (2017) 9451-9456 ( abstract )
  181. Shibashis Halder et al.,
    A Cd(II)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies,
    Dalton Transactions 46 (2017) 11239-11249 ( abstract )
  182. Guang-Ning Liu et al.,
    Do alkyl groups on aromatic or aliphatic structure directing agents affect water stabilities and properties of hybrid iodoargentates?
    Dalton Transactions 46 (2017) 12474-12486 ( abstract )
  183. Valbone V. Mehmeti and Avni R. Berisha,
    Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid—An Experimental and Theoretical Study,
    Frontiers in Chemistry 5 (2017) 61 ( abstract )
  184. Miriding Mutailipu, Xin Su, Min Zhang, Zhihua Yang and Shilie Pan,
    Ban+2Znn(BO3)n(B2O5)Fn (n = 1, 2): new members of the zincoborate fluoride series with two kinds of isolated B–O units,
    Inorganic Chemistry Frontiers 4 (2017) 281-288 ( abstract )
  185. Yanna Chen et al.,
    Li6Zn3(BO3)4: a new zincoborate featuring vertex-, edge- and face-sharing LiO4 tetrahedra and exhibiting reversible phase transitions,
    Inorganic Chemistry Frontiers 4 (2017) 1100-1107 ( abstract )
  186. Peng Qin et al.,
    Improvements of thermoelectric properties for p-type Cu1.8S bulk materials via optimizing the mechanical alloying process,
    Inorganic Chemistry Frontiers 4 (2017) 1192-1199 ( abstract )
  187. Qiao Qiao et al.,
    Design and preparation of a hybrid ferroelectric material through ethylene glycol covalently grafted to Kaolinite,
    Inorganic Chemistry Frontiers 4 (2017) 1405-1412 ( abstract )
  188. Jian-Han Zhang et al.,
    Li2CdGeSe4 and Li2CdSnSe4: biaxial nonlinear optical materials with strong infrared second-order responses and laser-induced damage thresholds influenced by photoluminescence,
    Inorganic Chemistry Frontiers 4 (2017) 1472-1484 ( abstract )
  189. Ke Ding et al.,
    Surface charge transfer doping induced inversion layer for high-performance graphene/silicon heterojunction solar cells,
    Journal of Materials Chemistry A 5 (2017) 285-291 ( abstract )
  190. Qian Li, Qun Luo and Qin-Fen Gu,
    Insights into the composition exploration of novel hydrogen storage alloys: evaluation of the Mg–Ni–Nd–H phase diagram,
    Journal of Materials Chemistry A 5 (2017) 3848-3864 ( abstract )
  191. Qingqing Lang et al.,
    High-index facet engineering of PtCu cocatalysts for superior photocatalytic reduction of CO2 to CH4,
    Journal of Materials Chemistry A 5 (2017) 6686-6694 ( abstract )
  192. Yao Lu et al.,
    Effective calcium doping at the B-site of BaFeO3−δ perovskite: towards low-cost and high-performance oxygen permeation membranes,
    Journal of Materials Chemistry A 5 (2017) 7999-8009 ( abstract )
  193. King Cheong Lam, Bolong Huang and San-Qiang Shi,
    Room-temperature methane gas sensing properties based on in situ reduced graphene oxide incorporated with tin dioxide,
    Journal of Materials Chemistry A 5 (2017) 11131-11142 ( abstract )
  194. Qian Li et al.,
    The cycling stability of the in situ formed Mg-based nanocomposite catalyzed by YH2,
    Journal of Materials Chemistry A 5 (2017) 17532-17543 ( abstract )
  195. Lin Li et al.,
    LiRb2PO4: a new deep-ultraviolet nonlinear optical phosphate with a large SHG response,
    Journal of Materials Chemistry C 5 (2017) 269-274 ( abstract )
  196. N. Gao, G. Y. Lu, Z. Wen and Q. Jiang,
    Electronic structure of silicene: effects of the organic molecular adsorption and substrate,
    Journal of Materials Chemistry C 5 (2017) 627-633 ( abstract )
  197. Lei Xiao, Zhenbo Cao, Jiyong Yao, Zheshuai Lin and Zhanggui Hu,
    A new cerium iodate infrared nonlinear optical material with a large second-harmonic generation response,
    Journal of Materials Chemistry C 5 (2017) 2130-2134 ( abstract )
  198. M. M. Dong, C. He and W. X. Zhang,
    A tunable and sizable bandgap of a g-C3N4/graphene/g-C3N4 sandwich heterostructure: a van der Waals density functional study,
    Journal of Materials Chemistry C 5 (2017) 3830-3837 ( abstract )
  199. Sasa Wang et al.,
    A semi-conductive organic–inorganic hybrid emits pure white light with an ultrahigh color rendering index,
    Journal of Materials Chemistry C 5 (2017) 4731-4735 ( abstract )
  200. Chenlong Xie et al.,
    Superhard three-dimensional B3N4 with two-dimensional metallicity,
    Journal of Materials Chemistry C 5 (2017) 5897-5901 ( abstract )
  201. Chun-Sheng Liu, Zi-Wei Teng, Xiao-Juan Ye and Xiao-Hong Yan,
    Two-dimensional tetragonal AlP monolayer: strain-tunable direct–indirect band-gap and semiconductor–metal transitions,
    Journal of Materials Chemistry C 5 (2017) 5999-6004 ( abstract )
  202. Ni Zheng et al.,
    One-step fabrication of CdS:Mo–CdMoO4 core–shell nanoribbons for nonvolatile memory devices with high resistance switching,
    Journal of Materials Chemistry C 5 (2017) 6156-6162 ( abstract )
  203. Yunxia Song et al.,
    Explorations of new UV nonlinear optical materials in the Na2CO3–CaCO3 system,
    Journal of Materials Chemistry C 5 (2017) 8758-8764 ( abstract )
  204. Bing-Hua Lei, Zhihua Yang and Shilie Pan,
    Enhancing optical anisotropy of crystals by optimizing bonding electron distribution in anionic groups,
    Chemical Communications 53 (2017) 2818-2821 ( abstract )
  205. Kui Wu, Zhihua Yang and Shilie Pan,
    The first quaternary diamond-like semiconductor with 10-membered LiS4 rings exhibiting excellent nonlinear optical performances,
    Chemical Communications 53 (2017) 3010-3013 ( abstract )
  206. Ning-Ning Zhang et al.,
    Single-component small-molecule white light organic phosphors,
    Chemical Communications 53 (2017) 9269-9272 ( abstract )
  207. Junfu Li, James O’Shea, Xianghui Hou and George Z. Chen,
    Faradaic processes beyond Nernst's law: density functional theory assisted modelling of partial electron delocalisation and pseudocapacitance in graphene oxides,
    Chemical Communications 53 (2017) 10414-10417 ( abstract )
  208. Qi Sui et al.,
    Piezochromism and hydrochromism through electron transfer: new stories for viologen materials,
    Chemical Science 8 (2017) 2758-2768 ( abstract )
  209. Colan E. Hughes et al.,
    Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif,
    Chemical Science 8 (2017) 3971-3979 ( abstract )
  210. Baoling Zhang,
    Investigations of the magnetic, mechanical and thermodynamic properties of cubic phase LaMO3 (M=Ti~Fe),
    Philosophical Magazine Letters 97 (2017) 169-179 ( abstract )
  211. Youjian Zhang, Jianxin Zhang, Shiyu Ma, Pan Li & Huixin Jin,
    Site occupancy behaviours of ternary elements (Zr, Mo, Cr) in the Laves phase of C15 NbCo2: a first-principles study,
    Philosophical Magazine 97 (2017) 1012-1023 ( abstract )
  212. A. J. Ready, P. D. Haynes, D. Rugg & A. P. Sutton,
    Stacking faults and the γ-surface on first-order pyramidal planes in α-titanium,
    Philosophical Magazine 97 (2017) 1129-1143 ( abstract )
  213. Chengxiu Li, Yonghua Duan & Junhui Zhang,
    Elastic properties and thermal conductivities of fluor-, chlor- and brom-barium apatites predicted by first-principles simulations,
    Philosophical Magazine 97 (2017) 1708-1728 ( abstract )
  214. Baoling Zhang,
    Prediction of novel ultra-incompressibility compounds TM2B (TM=Mo, W, Re and Os) by first-principles calculations,
    Philosophical Magazine 97 (2017) 1729-1739 ( abstract )
  215. Jing Chang, NiNa Ge & Ke Liu,
    Structural stability and mechanical properties of Be3N2 under high pressure,
    Philosophical Magazine 97 (2017) 2182-2195 ( abstract )
  216. Lishi Ma, Yonghua Duan & Runyue Li,
    Phase stability, anisotropic elastic properties and electronic structures of C15-type Laves phases ZrM2 (M = Cr, Mo and W) from first-principles calculations,
    Philosophical Magazine 97 (2017) 2406-2424 ( abstract )
  217. Lili Wen et al.,
    Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO4? – a density functional theory study,
    New Journal of Chemistry 41 (2017) 1094-1102 ( abstract )
  218. Ruru Ma, Yun Yang, Shilie Pan, Yanzhou Sun and Zhihua Yang,
    Structure comparison and optical properties of Na7Mg4.5(P2O7)4: a sodium magnesium phosphate with isolated P2O7 units,
    New Journal of Chemistry 41 (2017) 3399-3404 ( abstract )
  219. Shu Guo et al.,
    LiSr3Be3B3O9F4: a new ultraviolet nonlinear optical crystal for fourth-harmonic generation of Nd:YAG lasers,
    New Journal of Chemistry 41 (2017) 4269-4272 ( abstract )
  220. Fanxia Kong, Yuguo Xia, Xiuling Jiao and Dairong Chen,
    Preparation of annular TiO2 nanoparticles constructed by high-energy surfaces and enhanced visible-light photocatalytic activity,
    New Journal of Chemistry 41 (2017) 7562-7570 ( abstract )
  221. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert and Penny Poomani Govender,
    Understanding the mechanism of enhanced charge separation and visible light photocatalytic activity of modified wurtzite ZnO with nanoclusters of ZnS and graphene oxide: from a hybrid density functional study,
    New Journal of Chemistry 41 (2017) 8140-8155 ( abstract )
  222. Zhaohui Chen et al.,
    Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold,
    Crystal Growth & Design 17 (2017) 2792-2800 ( abstract )
  223. Fei Liang et al.,
    Molecular Construction Using (C3N3O3)3– Anions: Analysis and Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials,
    Crystal Growth & Design 17 (2017) 4015-4020 ( abstract )
  224. Karol P. Nartowski et al.,
    The Plot Thickens: Gelation by Phenylalanine in Water and Dimethyl Sulfoxide,
    Crystal Growth & Design 17 (2017) 4100-4109 ( abstract )
  225. Doris E. Braun, Volker Kahlenberg, and Ulrich J. Griesser,
    Experimental and Computational Hydrate Screening: Cytosine, 5-Flucytosine, and Their Solid Solution,
    Crystal Growth & Design 17 (2017) 4347-4364 ( abstract )
  226. Yaoguo Shen et al.,
    A New KBBF-Family Nonlinear Optical Material with Strong Interlayer Bonding,
    Crystal Growth & Design 17 (2017) 4422-4427 ( abstract )
  227. Hubert Valencia, Yoshihiro Kangawa, Koichi Kakimoto,
    Chemical beam epitaxy of GaAs1-xNx using MMHy and DMHy precursors, modeled by ab initio study of GaAs(100) surfaces stability over As2, H2 and N2,
    Journal of Crystal Growth 468 (2017) 557-561 ( abstract )
  228. Zi-Wei Teng, Chun-Sheng Liu and Xiao-Hong Yan,
    A CO monolayer: first-principles design of a new direct band-gap semiconductor with excellent mechanical properties,
    Nanoscale 9 (2017) 5445-5450 ( abstract )
  229. Yuancai Ge et al.,
    Insight into the hydrogen evolution reaction of nickel dichalcogenide nanosheets: activities related to non-metal ligands,
    Nanoscale 9 (2017) 5538-5544 ( abstract )
  230. Jie Su, Liping Feng, Wei Zeng and Zhengtang Liu,
    Controlling the electronic and geometric structures of 2D insertions to realize high performance metal/insertion–MoS2 sandwich interfaces,
    Nanoscale 9 (2017) 7429-7441 ( abstract )
  231. Min Wang et al.,
    The role of iron nitrides in the Fe–N–C catalysis system towards the oxygen reduction reaction,
    Nanoscale 9 (2017) 7641-7649 ( abstract )
  232. Liangjie Fu and Huaming Yang,
    Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay,
    Nanoscale Research Letters 12 (2017) 411 ( abstract )
  233. Ann-Christin Poppler, David Walker and Steven P. Brown,
    A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts,
    CrystEngComm 19 (2017) 224-236 ( abstract )
  234. Sebastian R. Jezowski et al.,
    Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides,
    CrystEngComm 19 (2017) 276-284 ( abstract )
  235. Nancy Aguilar-Valdez et al.,
    Synthesis of steroidal molecular compasses: exploration of the controlled assembly of solid organic materials,
    CrystEngComm 19 (2017) 1771-1777 ( abstract )
  236. Hong Zhang et al.,
    Facile preparation of Prussian blue analogue Co3[Co(CN)6]2 with fine-tuning color transition temperature as thermochromic material,
    CrystEngComm 19 (2017) 2057-2064 ( abstract )
  237. Sangaraju Sambasivam et al.,
    Syntheses, crystal structures and characterization of three alkaline metal borates,
    CrystEngComm 19 (2017) 2561-2569 ( abstract )
  238. Qun Zeng, Yu Ma, Jinshan Li and Chaoyang Zhang,
    Energy decomposition of intermolecular interactions in energetic co-crystals,
    CrystEngComm 19 (2017) 2687-2694 ( abstract )
  239. Zhongyu Sun et al.,
    Experimental and simulation-based understanding of morphology controlled barium titanate nanoparticles under co-adsorption of surfactants,
    CrystEngComm 19 (2017) 3288-3298 ( abstract )
  240. D. E. Braun and U. J. Griesser,
    Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine,
    CrystEngComm 19 (2017) 3566-3572 ( abstract )
  241. Guimei Zheng, Yanan Yao, Shujie Zhang, Songming Wan and Jinglin You,
    Structural studies of a Li2O.4B2O3 melt by high-temperature Raman spectroscopy and density functional theory,
    CrystEngComm 19 (2017) 5721-5726 ( abstract )
  242. Lijun Yan et al.,
    Deep insight into the structure–activity relationship of Nb modified SnO2–CeO2 catalysts for low-temperature selective catalytic reduction of NO by NH3,
    Catalysis Science & Technology 7 (2017) 502-514 ( abstract )
  243. Yin-Cai Yang et al.,
    Hybrid TiO2/graphene derivatives nanocomposites: is functionalized graphene better than pristine graphene for enhanced photocatalytic activity?,
    Catalysis Science & Technology 7 (2017) 1423-1432 ( abstract )
  244. Chaoquan Hu, Jiahan Sun, Dongjuan Kang, Qingshan Zhu and Yafeng Yang,
    Mechanistic insights into complete hydrogenation of 1,3-butadiene over Pt/SiO2: effect of Pt dispersion and kinetic analysis,
    Catalysis Science & Technology 7 (2017) 2717-2728 ( abstract )
  245. Li Yan, Jiaying Song, Tingshan Chan, and Chuanyong Jing,
    Insights into Antimony Adsorption on {001} TiO2: XAFS and DFT Study,
    Environmental Science & Technology 51 (2017) 6335-6341 ( abstract )
  246. Yanhong Ding, Rui Xu,
    First-principles study of the Al(001)-Al3Nb(001) interfacial properties,
    Surface Science 657 (2017) 104-110 ( abstract )
  247. Haoliang Sun et al.,
    Photoelectron spectroscopy study of the electronic structures at CoPc/Bi(111) interface,
    Surface Science 661 (2017) 34-41 ( abstract )
  248. Ke Yuan, Sandra D. Taylor, Brian A. Powell, Udo Becker,
    An ab initio study of the adsorption of Eu3+, Pu3+, Am3+, and Cm3+ hydroxide complexes on hematite (001) surface: Role of magnetism on adsorption,
    Surface Science 664 (2017) 120-128 ( abstract )
  249. Long Zhou, Fangyuan Xiu, Meng Qiu, Shuwei Xia, Liangmin Yu,
    The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach,
    Applied Surface Science 392 (2017) 760-767 ( abstract )
  250. Ramasamy Shanmugam, Arunachalam Thamaraichelvan, Tharumeya Kuppusamy Ganesan, Balasubramanian Viswanathan,
    Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation,
    Applied Surface Science 396 (2017) 444-454 ( abstract )
  251. Hua Ning et al.,
    Hydrogen dissociation and incorporation on Mg17Al12(100) surface: A density functional theory study,
    Applied Surface Science 396 (2017) 851-856 ( abstract )
  252. Zhao Jiang, Pei Qin, Tao Fang,
    Decomposition mechanism of formic acid on Cu (111) surface: A theoretical study,
    Applied Surface Science 396 (2017) 857-864 ( abstract )
  253. Lihua Yuan et al.,
    First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene,
    Applied Surface Science 399 (2017) 463-468 ( abstract )
  254. Li Liu, Zhongbo Liu, Honggang Sun, Xian Zhao,
    Morphological effects of Au13 clusters on the adsorption of CO2 over anatase TiO2(101),
    Applied Surface Science 399 (2017) 469-479 ( abstract )
  255. Zhuo Xu, Yangping Li, Tingting Tan, Zhengtang Liu,
    Embedding germanium in graphene: A density functional theory study,
    Applied Surface Science 399 (2017) 742-750 ( abstract )
  256. Shan Ping Liu, Ming Zhao, Wang Gao, Timo Jacob, Qing Jiang,
    Nature of the electrochemical HClO4/Pt(111) interface,
    Applied Surface Science 400 (2017) 426-433 ( abstract )
  257. Sihao Xia, Lei Liu, Yu Diao, Yike Kong,
    Study of residual gas adsorption on GaN nanowire arrays photocathode,
    Applied Surface Science 403 (2017) 623-627 ( abstract )
  258. Yangzhen Liu, Jiandong Xing, Yefei Li, Liang Sun, Yong Wang,
    A first principles study of adhesion and electronic structure at Fe (110)/graphite (0001) interface,
    Applied Surface Science 405 (2017) 497-502 ( abstract )
  259. Wen-Wu Dai, Zong-Yan Zhao,
    Understanding the interfacial properties of graphene-based materials/BiOI heterostructures by DFT calculations,
    Applied Surface Science 406 (2017) 8-20 ( abstract )
  260. Dandan Wu, Yingbo Mao, Jiushuai Deng, Shuming Wen,
    Activation mechanism of ammonium ions on sulfidation of malachite (–201) surface by DFT study,
    Applied Surface Science 410 (2017) 126-133 ( abstract )
  261. Yanan Zhou et al.,
    Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study,
    Applied Surface Science 410 (2017) 166-176 ( abstract )
  262. Yaming Fan, Yuqun Zhuo, Yu Lou, Zhenwu Zhu, Liangliang Li,
    SeO2 adsorption on CaO surface: DFT study on the adsorption of a single SeO2 molecule,
    Applied Surface Science 413 (2017) 366-371 ( abstract )
  263. Qiang Wang, Xiang-Ping Kong, Bao-Hua Zhang, Juan Wang,
    Adsorption of Zn(II) on the kaolinite(001) surfaces in aqueous environment: A combined DFT and molecular dynamics study,
    Applied Surface Science 414 (2017) 405-412 ( abstract )
  264. Shiping Jiang, Yao Lu, Shengping Wang, Yujun Zhao, Xinbin Ma,
    Insight into the reaction mechanism of CO2 activation for CH4 reforming over NiO-MgO: A combination of DRIFTS and DFT study,
    Applied Surface Science 416 (2017) 59-68 ( abstract )
  265. Xin-Juan Hou, Huiquan Li, Peng He, Zhenhua Sun, Shaopeng Li,
    Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2,
    Applied Surface Science 416 (2017) 411-423 ( abstract )
  266. Jun Chen, Fan-fei Min, Lingyun Liu, Chunfu Liu, Fangqin Lu,
    Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on kaolinite,
    Applied Surface Science 419 (2017) 241-251 ( abstract )
  267. Zhen Jiao, Qi-Jun Liu, Fu-Sheng Liu, Bin Tang,
    Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations,
    Applied Surface Science 419 (2017) 811-816 ( abstract )
  268. Jiang Xu, Jian Cheng, Shuyun Jiang, Paul Munroe, Zong-Han Xie,
    The influence of Ti additions on the mechanical and electrochemical behavior of β-Ta5Si3 nanocrystalline coating,
    Applied Surface Science 419 (2017) 901-915 ( abstract )
  269. Zheng Chen et al.,
    Mechanism of surface effect and selective catalytic performance of MnO2 nanorod: DFT+U study,
    Applied Surface Science 420 (2017) 205-213 ( abstract )
  270. Yaming Fan, Yuqun Zhuo, Liangliang Li,
    SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules,
    Applied Surface Science 420 (2017) 465-471 ( abstract )
  271. Krzysztof Dorywalski et al.,
    Optical properties of epitaxial Na0.5Bi0.5TiO3 lead-free piezoelectric thin films: Ellipsometric and theoretical studies,
    Applied Surface Science 421 (2017) 367-372 ( abstract )
  272. Shiqian Wei, Fang Wang, Meng Dan, Kaiyue Zeng, Ying Zhou,
    The role of high oxygen vacancy concentration on modification of surface properties and H2S adsorption on the rutile TiO2 (110),
    Applied Surface Science 422 (2017) 990-996 ( abstract )
  273. Hongyan Liu, Kai Li, Riguang Zhang, Lixia Ling, Baojun Wang,
    Insight into carbon deposition associated with NiCo/MgO catalyzed CH4/CO2 reforming by using density functional theory,
    Applied Surface Science 423 (2017) 1080-1089 ( abstract )
  274. Riming Hu, Xiaolong Zhou, Jie Yu,
    The effect of surface structure on Ag atom adsorption over CuO(111) surfaces: A first principles study,
    Applied Surface Science 425 (2017) 1111-1117 ( abstract )
  275. Ruike Yang, Shaowei Ma, Qun Wei, Zheng Du,
    Mechanical, Electronic, and Optical Properties of β-B6O: First-Principles Calculations,
    Zeitschrift fur Naturforschung A 72 (2017) 805-810 ( abstract )
  276. Hongjian Tang et al.,
    Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury,
    Chemosphere 184 (2017) 711-719 ( abstract )
  277. Lionel Fedele et al.,
    2D-Layered Lithium Carboxylate Based on Biphenyl Core as Negative Electrode for Organic Lithium-Ion Batteries,
    Chemistry of Materials 29 (2017) 546-554 ( abstract )
  278. Yunxia Song, Min Luo, Chensheng Lin, and Ning Ye,
    Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems,
    Chemistry of Materials 29 (2017) 896-903 ( abstract )
  279. Yangyang Wang et al.,
    Many-body Effect, Carrier Mobility, and Device Performance of Hexagonal Arsenene and Antimonene,
    Chemistry of Materials 29 (2017) 2191-2201 ( abstract )
  280. Rong Li et al.,
    Highly Anisotropic and Water Molecule-Dependent Proton Conductivity in a 2D Homochiral Copper(II) Metal–Organic Framework,
    Chemistry of Materials 29 (2017) 2321-2331 ( abstract )
  281. Junjie Wang, Dong Hao, Jinhua Ye, and Naoto Umezawa,
    Determination of Crystal Structure of Graphitic Carbon Nitride: Ab Initio Evolutionary Search and Experimental Validation,
    Chemistry of Materials 29 (2017) 2694-2707 ( abstract )
  282. Atta Ullah Khan et al.,
    Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties,
    Chemistry of Materials 29 (2017) 2988-2996 ( abstract )
  283. Megan M. Butala et al.,
    Local Structure Evolution and Modes of Charge Storage in Secondary Li–FeS2 Cells,
    Chemistry of Materials 29 (2017) 3070-3082 ( abstract )
  284. Martin Mayo and Andrew J. Morris,
    Structure Prediction of Li–Sn and Li–Sb Intermetallics for Lithium-Ion Batteries Anodes,
    Chemistry of Materials 29 (2017) 5787-5795 ( abstract )
  285. Junjie Wang et al.,
    Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain,
    Chemistry of Materials 29 (2017) 5922-5930 ( abstract )
  286. Molin Zhou et al.,
    Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response,
    Chemistry of Materials 29 (2017) 7993-8002 ( abstract )
  287. Shuhei Ogo et al.,
    Low-Temperature Direct Catalytic Hydrothermal Conversion of Biomass Cellulose to Light Hydrocarbons over Pt/Zeolite Catalysts,
    ChemistrySelect 2 (2017) 6201-6205 ( abstract )
  288. Yu-Hang Fan et al.,
    Phase Transition and Second Harmonic Generation in Thiophosphates Ag2Cd(P2S6) and AgCd3(PS4)S2 Containing Two Second-Order Jahn–Teller Distorted Cationsd,
    Inorganic Chemistry 56 (2017) 114-124 ( abstract )
  289. Guoqiang Shi et al.,
    Na2B6O9F2: A Fluoroborate with Short Cutoff Edge and Deep-Ultraviolet Birefringent Property Prepared by an Open High-Temperature Solution Method,
    Inorganic Chemistry 56 (2017) 344-350 ( abstract )
  290. Yu-Hang Fan et al.,
    Thiophosphates Containing Ag+ and Lone-Pair Cations with Interchiral Double Helix Show Both Ionic Conductivity and Phase Transition,
    Inorganic Chemistry 56 (2017) 962-973 ( abstract )
  291. Guang-Ning Liu et al.,
    Water Stability Studies of Hybrid Iodoargentates Containing N-Alkylated or N-Protonated Structure Directing Agents: Exploring Noncentrosymmetric Hybrid Structures,
    Inorganic Chemistry 56 (2017) 1906-1918 ( abstract )
  292. Clayton Cozzan et al.,
    Structural Evolution and Atom Clustering in β-SiAlON: β-Si6–zAlzOzN8-z,
    Inorganic Chemistry 56 (2017) 2153-2158 ( abstract )
  293. Maierhaba Abudoureheman et al.,
    A3Sr2P7O21 (A = Rb, Cs): Two Polyphosphates Based on Different Types of P–O Chains and Ring Structures,
    Inorganic Chemistry 56 (2017) 3939-3945 ( abstract )
  294. Changchun Wang, Qiang Tao, Shushan Dong, Xin Wang, and Pinwen Zhu,
    Synthesis and Mechanical Character of Hexagonal Phase δ−WN,
    Inorganic Chemistry 56 (2017) 3970-3975 ( abstract )
  295. Martin K. Schmitt et al.,
    Synthesis and Characterization of the High-Pressure Nickel Borate γ-NiB4O7,
    Inorganic Chemistry 56 (2017) 4217-4228 ( abstract )
  296. Benoit Boucher et al.,
    Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration,
    Inorganic Chemistry 56 (2017) 4229-4237 ( abstract )
  297. Andrey B. Lysenko et al.,
    Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior,
    Inorganic Chemistry 56 (2017) 4380-4394 ( abstract )
  298. Yoshihiro Goto et al.,
    Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H,
    Inorganic Chemistry 56 (2017) 4840-4845 ( abstract )
  299. Molin Zhou et al.,
    BaAu2S2: A Au-Based Intrinsic Photocatalyst for High-Performance Visible-Light Photocatalysis,
    Inorganic Chemistry 56 (2017) 5173-5181 ( abstract )
  300. Jamal Dabachi, Monique Body , Cyrille Galven, Florent Boucher, and Christophe Legein,
    Preparation-Dependent Composition and O/F Ordering in NbO2F and TaO2F,
    Inorganic Chemistry 56 (2017) 5219-5232 ( abstract )
  301. Beenish Bashir, Bingbing Zhang, Ming-Hsien Lee, Shilie Pan, and Zhihua Yang,
    DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion,
    Inorganic Chemistry 56 (2017) 5636-5645 ( abstract )
  302. Sanjith Unithrattil et al.,
    Engineering the Lattice Site Occupancy of Apatite-Structure Phosphors for Effective Broad-Band Emission through Cation Pairing,
    Inorganic Chemistry 56 (2017) 5696-5703 ( abstract )
  303. Lanqin Tang et al.,
    Series of ZnSn(OH)6 Polyhedra: Enhanced CO2 Dissociation Activation and Crystal Facet-Based Homojunction Boosting Solar Fuel Synthesis,
    Inorganic Chemistry 56 (2017) 5704-5709 ( abstract )
  304. Norio Saito et al.,
    Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations,
    Inorganic Chemistry 56 (2017) 6234-6243 ( abstract )
  305. Qiang Zhang, Xicheng Wang, Xin Ding, and Yuhua Wang,
    A Potential Red-Emitting Phosphor BaZrGe3O9:Eu3+ for WLED and FED Applications: Synthesis, Structure, and Luminescence Properties,
    Inorganic Chemistry 56 (2017) 6990-6998 ( abstract )
  306. Jungu Xu et al.,
    La1+xBa1–xGa3O7+0.5x Oxide Ion Conductor: Cationic Size Effect on the Interstitial Oxide Ion Conductivity in Gallate Melilites,
    Inorganic Chemistry 56 (2017) 6897-6905 ( abstract )
  307. Milos Krbal et al.,
    Pressure-Induced Phase Transitions in GeTe-Rich Ge–Sb–Te Alloys across the Rhombohedral-to-Cubic Transitions,
    Inorganic Chemistry 56 (2017) 7687-7693 ( abstract )
  308. Mingzi Sun and Bolong Huang,
    “Energy Selection Channels” for High-Performance Electrolyte: Anion-Frenkel Defect Pair as Dominant Source for O Ion Conductions in Pyrochlore-type Lanthanide Hafnium Oxides SOFC,
    Inorganic Chemistry 56 (2017) 7975-7984 ( abstract )
  309. Jiwoong Kim,
    The Role of Auxiliary Alkali Metal Ions on Scheelite Structure Double Molybdate and Tungstate Phosphors,
    Inorganic Chemistry 56 (2017) 8078-8086 ( abstract )
  310. Meng-Jin Wang et al.,
    Phase Transition, Dielectrics, Single-Ion Conductance, and Thermochromic Luminescence of a Inorganic–Organic Hybrid of [Triethylpropylammonium][PbI3],
    Inorganic Chemistry 56 (2017) 9525-9534 ( abstract )
  311. Hang Chen et al.,
    Synthesis, Crystal Structure, and Luminescence Properties of Tunable Red-Emitting Nitride Solid Solutions (Ca1–xSrx)16Si17N34:Eu2+ for White LEDs,
    Inorganic Chemistry 56 (2017) 10904-10913 ( abstract )
  312. Cheng-Yang Yue et al.,
    Novel Three-Dimensional Semiconducting Materials Based on Hybrid d10 Transition Metal Halogenides as Visible Light-Driven Photocatalysts,
    Inorganic Chemistry 56 (2017) 10962-10970 ( abstract )
  313. Gianluca Longoni et al.,
    Shape-Controlled TiO2 Nanocrystals for Na-Ion Battery Electrodes: The Role of Different Exposed Crystal Facets on the Electrochemical Properties,
    Nano Letters 17 (2017) 992-1000 ( abstract )
  314. Melbert Jeem et al.,
    Tuning Optoelectrical Properties of ZnO Nanorods with Excitonic Defects via Submerged Illumination,
    Nano Letters 17 (2017) 2088-2093 ( abstract )
  315. Ana M. Sanchez et al.,
    Nonradiative Step Facets in Semiconductor Nanowires,
    Nano Letters 17 (2017) 2454-2459 ( abstract )
  316. Jie Su, Liping Feng, Yan Zhang and Zhengtang Liu,
    Schottky barrier engineering via adsorbing gases at the sulfur vacancies in the metal–MoS2 interface,
    Nanotechnology 28 (2017) 105204 ( abstract )
  317. Saswati Santra et al.,
    Negative-charge-functionalized carbon nanodot: a low-cost smart cold emitter,
    Nanotechnology 28 (2017) 395705 ( abstract )
  318. Zhinan Ma et al.,
    Structure and properties of phosphorene-like IV-VI 2D materials,
    Nanotechnology 28 (2017) 415203 ( abstract )
  319. Jincheng Zhuang et al.,
    Cooperative Electron–Phonon Coupling and Buckled Structure in Germanene on Au(111),
    ACS Nano 11 (2017) 3553-3559 ( abstract )
  320. P. V. C. Medeiros et al.,
    Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes,
    ACS Nano 11 (2017) 6178-6185 ( abstract )
  321. Frank C. M. Spoor, Stanko Tomic, Arjan J. Houtepen, and Laurens D. A. Siebbeles,
    Broadband Cooling Spectra of Hot Electrons and Holes in PbSe Quantum Dots,
    ACS Nano 11 (2017) 6286-6294 ( abstract )
  322. Jinhui Hao et al.,
    A Nitrogen Doping Method for CoS2 Electrocatalysts with Enhanced Water Oxidation Performance,
    ACS Catalysis 7 (2017) 4214-4220 ( abstract )
  323. Jun Zhao, Wanlin Guo, Jing Ma,
    Tunable Rashba spin splitting in quantum-spin Hall-insulator AsF bilayers,
    Nano Research 10 (2017) 491-502 ( abstract )
  324. Wen Qi et al.,
    Sandwich-structured nanocomposites of N-doped graphene and nearly monodisperse Fe3O4 nanoparticles as high-performance Li-ion battery anodes,
    Nano Research 10 (2017) 2923-2933 ( abstract )
  325. Shengli Zhang et al.,
    Two-dimensional SiP: an unexplored direct band-gap semiconductor,
    2D Materials 4 (2017) 015030 ( abstract )
  326. Fabiano Corsetti, Arash A Mostofi and Johannes Lischner,
    First-principles multiscale modelling of charged adsorbates on doped graphene,
    2D Materials 4 (2017) 025070 ( abstract )
  327. M Romanini et al.,
    Implanted muon spin spectroscopy on 2-O-adamantane: a model system that mimics the liquid⟶glasslike transitions,
    Journal of Physics: Condensed Matter 29 (2017) 085405 ( abstract )
  328. B G Ganga, P N Santhosh and B R K Nanda,
    Orbital driven impurity spin effect on the magnetic order of quasi-3D cupric oxide,
    Journal of Physics: Condensed Matter 29 (2017) 155802 ( abstract )
  329. T P Hardcastle et al.,
    Robust theoretical modelling of core ionisation edges for quantitative electron energy loss spectroscopy of B- and N-doped graphene,
    Journal of Physics: Condensed Matter 29 (2017) 225303 ( abstract )
  330. S J Clark, T W Hollins, K Refson and N I Gidopoulos,
    Self-interaction free local exchange potentials applied to metallic systems,
    Journal of Physics: Condensed Matter 29 (2017) 374002 ( abstract )
  331. Pin-Shiang Chen, Sheng-Ting Fan, Huang-Siang Lan and Chee Wee Liu,
    Band calculation of lonsdaleite Ge,
    Journal of Physics D: Applied Physics 50 (2017) 015107 ( abstract )
  332. Kesheng Shen et al.,
    Numerical study on enhanced absorption of nanospaced MoS2 multilayers via guided-mode resonance,
    Journal of Physics D: Applied Physics 50 (2017) 39LT01 ( abstract )
  333. Patrick A. Burr, Denis Horlait & William E. Lee,
    Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability,
    Materials Research Letters 5 (2017) 144-157 ( abstract )
  334. Stewart F. Parker ORCID Icon, Celine Carias ORCID Icon & John Tomkinson,
    Vibrational spectra of buta-1,3-diene iron tricarbonyl: comparison to surface species,
    Catalysis Structure & Reactivity 3 (2017) 119-127 ( abstract )
  335. Yanchun Zhou, Huimin Xiang, Fu-Zhi Dai & Zhihai Feng,
    Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6,
    Materials Research Letters 5 (2017) 440-448 ( abstract )
  336. Xin-Juan Hou, Huiquan Li, Peng He & Shaopeng Li,
    Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates,
    Molecular Simulation 43 (2017) 926-934 ( abstract )
  337. Youchun Wang et al.,
    First-principle studies on the Li–Te system,
    Materials Research Express 4 (2017) 015701 ( abstract )
  338. N S Azhar, M F M Taib, O H Hassan, M Z A Yahya and A M M Ali,
    Structural, electronic and optical properties of Bi2O3 polymorphs by first-principles calculations for photocatalytic water splitting,
    Materials Research Express 4 (2017) 034002 ( abstract )
  339. Zhisen Meng et al.,
    Interactions between Er dopant and intrinsic point defects of ZnO: a first-principles study,
    Materials Research Express 4 (2017) 035903 ( abstract )
  340. Duanduan Yuan et al.,
    Tuning magnetic properties in quasi-two-dimensional ferromagnetic Fe3−yGe1−xAsxTe2 (0≤x≤0.85),
    Materials Research Express 4 (2017) 036103 ( abstract )
  341. An Xinyou et al.,
    The mechanical, electronic and optical properties of KH under high pressure: a density functional theory study,
    Materials Research Express 4 (2017) 036201 ( abstract )
  342. Xinyou An, Tixian Zeng and Weiyi Ren,
    Structural, electronic and optical properties of BeH2: A density functional theory study,
    Materials Research Express 4 (2017) 036302 ( abstract )
  343. M H Ridzwan et al.,
    Investigation of structural, electronic and optical properties of hexagonal LuFeO3 using first principles LDA+U,
    Materials Research Express 4 (2017) 044001 ( abstract )
  344. M H Samat, M F M Taib, O H Hassan, M Z A Yahya and A M M Ali,
    Structural, electronic and optical properties of brookite phase titanium dioxide,
    Materials Research Express 4 (2017) 044003 ( abstract )
  345. N H Hussin, M F M Taib, O H Hassan and M Z A Yahya,
    Theoretical study of PbZrTiO3 and PbSnZrTiO3 using a total-energy planewave-pseudopotential method,
    Materials Research Express 4 (2017) 074001 ( abstract )
  346. Renhui Zhang and Juan Zhao,
    The effect of carbon defects on Cl anion diffusion in graphene based on first principles calculations,
    Materials Research Express 4 (2017) 075604 ( abstract )
  347. Kausar Harun et al.,
    Efficient diagnostics of the electronic and optical properties of defective ZnO nanoparticles synthesized using the sol–gel method: experimental and theoretical studies,
    Materials Research Express 4 (2017) 085908 ( abstract )
  348. Hengjiao Gao, Yuqing Xiong, Dongcai Zhao, Lanxi Wang and Jinxiao Wang,
    Geometric and electronic structures of iridium(III) acetylacetonate in atomic layer deposition of iridium: a first-principles study,
    Materials Research Express 4 (2017) 106403 ( abstract )
  349. Yuxiang Liu et al.,
    First-principles calculation for point defects in Li2Ti2O4,
    Materials Research Express 4 (2017) 106502 ( abstract )
  350. Christine Geers et al.,
    Properties of Alumina/Chromia Scales in N2-Containing Low Oxygen Activity Environment Investigated by Experiment and Theory,
    Oxidation of Metals 87 (2017) 321-332 ( abstract )
  351. Mikaela Lindgren, Itai Panas,
    Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water,
    Oxidation of Metals 87 (2017) 355-365 ( abstract )
  352. Yurun Miao, Hongjuan Wang, Huayang Li, Kaihua He, Qingbo Wang,
    The GGA+U method studied the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO,
    Optical and Quantum Electronics 49 (2017) 286 ( abstract )
  353. Cheng-Lu Jiang, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu,
    Stability and electronic properties of CuAlO2 (11-20) surfaces,
    Current Applied Physics 17 (2017) 126-129 ( abstract )
  354. M.Chrunik et al.,
    Significant photoinduced increment of reflectivity coefficient in LiNa5Mo9O30,
    Current Applied Physics 17 (2017) 1100-1107 ( abstract )
  355. Shuang-Shuang Ding et al.,
    The mechanism of enhanced photocatalytic activity of SnO2 through fullerene modification,
    Current Applied Physics 17 (2017) 1547-1556 ( abstract )
  356. Jiangtao Du, Shengjie Dong, Baozeng Zhou, Hui Zhao, Liefeng Feng,
    Spin-gapless and half-metallic ferromagnetism in potassium and calcium δ-doped GaN digital magnetic heterostructures for possible spintronic applications: insights from first principles,
    Applied Physics A 123 (2017) 220 ( abstract )
  357. Chunwang Zhao, Shilei Zhao, Yongjun Jin, Shaoqiang Guo, Qingyu Hou,
    Microstructure and martensitic transformation of Ni–Ti–Pr alloys,
    Applied Physics A 123 (2017) 580 ( abstract )
  358. Li Li et al.,
    Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites,
    Materials Chemistry and Physics 188 (2017) 39-48 ( abstract )
  359. Gokhan Surucu, Cagil Kaderoglu, Engin Deligoz, Haci Ozisik,
    Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration,
    Materials Chemistry and Physics 189 (2017) 90-95 ( abstract )
  360. Xiaotian Wang et al.,
    First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In),
    Materials Chemistry and Physics 193 (2017) 99-108 ( abstract )
  361. Wen-Wu Dai, Zong-Yan Zhao,
    Structural and electronic properties of low-index stoichiometric BiOI surfaces,
    Materials Chemistry and Physics 193 (2017) 164-176 ( abstract )
  362. Mingliang Wang, Zhe Chen, Cunjuan Xia, Yi Wu, Dong Chen,
    Theoretical study of elastic and electronic properties of Al5Mo and Al5W intermetallics under pressure,
    Materials Chemistry and Physics 197 (2017) 145-153 ( abstract )
  363. Qiuhua Yuan et al.,
    One-pot synthesis and characterization of Zn-doped hydroxyapatite nanocomposites,
    Materials Chemistry and Physics 199 (2017) 122-130 ( abstract )
  364. Wen-Dan Cheng, Chen-Sheng Lin, Hao Zhang, Yi-Zhi Huang and Guo-Liang Chai,
    Theoretical Evaluation of Terahertz Sources Generated From SnGa4Q7 (Q=S, Se) as Infrared Nonlinear Optical Materials,
    ChemPhysChem 18 (2017) 519-525 ( abstract )
  365. Volker L. Deringer, Gabor Csanyi and Davide M. Proserpio,
    Extracting Crystal Chemistry from Amorphous Carbon Structures,
    ChemPhysChem 18 (2017) 873-877 ( abstract )
  366. Sarah E. Soss et al.,
    Measuring and Modeling Highly Accurate 15N Chemical Shift Tensors in a Peptide,
    ChemPhysChem 18 (2017) 2225-2232 ( abstract )
  367. Hiromitsu Takaba, Shou Kimura, Md. Khorshed Alam,
    Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics,
    Chemical Physics 485-486 (2017) 22-28 ( abstract )
  368. Jiang Ping Meng, Zhi Shuo Yan, Ji Ying Long, Yun Gong, Jian Hua Lin,
    Band gaps and photocurrent responses of two novel alkaline earth metal(II) complexes based on 4,5-di(4'-carboxylphenyl)benzene,
    Journal of Solid State Chemistry 245 (2017) 74-81 ( abstract )
  369. Huijun Zhang, Jiadong Ren, Lailei Wu, Jingwu Zhang,
    Ionic ASi2N3 (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations,
    Journal of Solid State Chemistry 245 (2017) 184-189 ( abstract )
  370. Pifu Gong et al.,
    An alkaline tin(II) halide compound Na3Sn2F6Cl: Synthesis, structure, and characterization,
    Journal of Solid State Chemistry 248 (2017) 104-108 ( abstract )
  371. Junben Huang et al.,
    First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides,
    Journal of Solid State Chemistry 249 (2017) 215-220 ( abstract )
  372. Adailton A. Araujo-Filho et al.,
    Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements,
    Journal of Solid State Chemistry 250 (2017) 68-74 ( abstract )
  373. Tong-Ying Chang, Chun-Li Hu, Dong Yan, Jiang-Gao Mao,
    (H3O)Ca2Zn3.5(PO4)4 and Ba2Cd3(PO4)2(HPO4)2: Syntheses, crystal structures and characterizations of two mixed metal phosphates,
    Journal of Solid State Chemistry 251 (2017) 19-25 ( abstract )
  374. Ehsan Zahedi, Mirabbos Hojamberdiev,
    A first–principles study on polar hexagonal Cs2TeM3O12 (M = W, Mo): New visible–light responsive photocatalyst,
    Journal of Solid State Chemistry 252 (2017) 129-137 ( abstract )
  375. Artem V. Matyskin, Rikard Ylmen, Petra Lagerkvist, Henrik Rameback, Christian Ekberg,
    Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study,
    Journal of Solid State Chemistry 253 (2017) 15-20 ( abstract )
  376. Francisco Colmenero, Laura J. Bonales, Joaquin Cobos, Vicente Timon,
    Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations,
    Journal of Solid State Chemistry 253 (2017) 249-257 ( abstract )
  377. Xinjian Bao et al.,
    A new Ca3MgSi2O8 compound and some of its thermodynamic properties,
    Journal of Solid State Chemistry 255 (2017) 145-149 ( abstract )
  378. X.N. Huang, S.W. Fan, L.Q. Pan,
    Electronic structures and half-metallicity of carbon doped bulk and surface CdS: The modified Becke-Johnson potential calculation,
    Solid State Communications 250 (2017) 108-111 ( abstract )
  379. Y. L. Su et al.,
    Study on Co-doped ZnO comparatively by first-principles calculations and relevant experiments,
    Solid State Communications 250 (2017) 123-128 ( abstract )
  380. Hao Liu, Zheng-Tang Liu, Juan Ren, Qi-Jun Liu,
    Structural, electronic, mechanical, dielectric and optical properties of TiSiO4: First-principles study,
    Solid State Communications 251 (2017) 43-49 ( abstract )
  381. Jingwu Lin, Lei Wang, Zhi Hu, Xiao Li, Hong Yan,
    First-principles study of Al2Sm intermetallic compound on structural, mechanical properties and electronic structure,
    Solid State Communications 251 (2017) 98-103 ( abstract )
  382. Jinzhong Tian, Yuhong Zhao, Zhiqin Wen, Hua Hou, Peide Han,
    Physical properties and Debye temperature of Al7Cu2Fe alloy under various pressures analyzed by first-principles,
    Solid State Communications 257 (2017) 6-10 ( abstract )
  383. Hui Li, Zhili Luo, Zhe Liu, Guodong Sun, Zhenjun Wang,
    A first-principles high-pressure study of Hf2PX (X=B, C, N),
    Solid State Communications 259 (2017) 45-49 ( abstract )
  384. Yan Ma et al.,
    Raman studies in tetragonal structure PbTeO3,
    Solid State Communications 260 (2017) 1-5 ( abstract )
  385. T. Chihi, M. Fatmia, B. Ghebouli,
    Ab initio study of the structural stability, elastic, electronic and optical properties of NaMgHiFj [(i, j) = (3, 0), (2, 1), (1, 2), (0, 3)] compounds,
    Solid State Communications 261 (2017) 10-16 ( abstract )
  386. S.-R.G. Christopoulos, N. Kelaidis, A. Chroneos,
    Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases,
    Solid State Communications 261 (2017) 54-56 ( abstract )
  387. S.-R.G. Christopoulos, E.N. Sgourou, R.V. Vovk, A. Chroneos, C.A. Londos,
    Impact of isovalent doping on the formation of the CiOi(SiI)n defects in silicon,
    Solid State Communications 263 (2017) 19-22 ( abstract )
  388. Tomohiro Miyata, Teruyasu Mizoguchi,
    Fabrication of thin TEM sample of ionic liquid for high-resolution ELNES measurements,
    Ultramicroscopy 178 (2017) 81-87 ( abstract )
  389. Hirotaka Katsukura, Tomohiro Miyata, Kota Tomita, Teruyasu Mizoguchi,
    Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation,
    Ultramicroscopy 178 (2017) 88-95 ( abstract )
  390. T. Mizoguchi, T. Miyata, W. Olovsson,
    Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy,
    Ultramicroscopy 180 (2017) 93-103 ( abstract )
  391. Ming Dong, Peng Zhou, Chuanjia Jiang, Bei Cheng, Jiaguo Yu,
    First-principles investigation of Cu-doped ZnS with enhanced photocatalytic hydrogen production activity,
    Chemical Physics Letters 668 (2017) 1-6 ( abstract )
  392. W.X. Zhang, J.W. Zhao, W.H. He, L.J. Luan, C. He,
    Enhanced hydrophilic and conductive properties of blue phosphorene doped with Si atom,
    Chemical Physics Letters 675 (2017) 20-26 ( abstract )
  393. Yuxiang Liu et al.,
    The first-principles study for the novel optical properties of LiTi2O4, Li4Ti5O12, Li2Ti2O4 and Li7Ti5O12,
    Chemical Physics Letters 677 (2017) 114-119 ( abstract )
  394. Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu, Penny P. Govender,
    The generation of charge carriers in semi conductors – A theoretical study,
    Chemical Physics Letters 678 (2017) 167-176 ( abstract )
  395. Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu, Penny P. Govender,
    Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material,
    Chemical Physics Letters 680 (2017) 69-77 ( abstract )
  396. Yifan Wang et al.,
    Insight into CH4 formation and chain growth mechanism of Fischer−Tropsch synthesis on θ-Fe3C(0 3 1),
    Chemical Physics Letters 682 (2017) 115-121 ( abstract )
  397. Jiri Czernek, Jiri Brus,
    Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate,
    Chemical Physics Letters 684 (2017) 8-13 ( abstract )
  398. Jianzhang Shi, Ruirui Hao, Linan Ji, Shujian Feng, Tianye Sun,
    Dimeric configurations of atomic hydrogen adsorbed on a monolayer hexagonal boron nitride,
    Chemical Physics Letters 685 (2017) 171-176 ( abstract )
  399. Zhi Xie et al.,
    Synthesis, electronic structure and luminescent properties of a new red-emitting phosphor GdBiW2O9:Eu3+,
    Chemical Physics Letters 685 (2017) 177-184 ( abstract )
  400. Lukasz Szeleszczuk et al.,
    The potential for the indirect crystal structure verification of methyl glycosides based on acetates’ parent structures: GIPAW and solid-state NMR approaches,
    Chemical Physics Letters 686 (2017) 7-11 ( abstract )
  401. Xinxuan Zong et al.,
    Structures and Mechanical Properties of CH4, SO2, and H2S Hydrates from Density Function Theory Calculations,
    Chemistry Letters 46 (2017) 1141-1144 ( abstract )
  402. Xingye Zeng, Xinyan Xiao, Weiping Zhang, Caixia Wan, Hanlu Wang,
    Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO2(0 0 1)-MoS2-graphene nanocomposite: A first-principles investigation,
    Computational Materials Science 126 (2017) 43-51 ( abstract )
  403. Yue-Qin Qiu et al.,
    Structural, electronic properties with different terminations for fluorapatite (0 0 1) surface: A first-principles investigation,
    Computational Materials Science 126 (2017) 132-138 ( abstract )
  404. Zhen Jiao et al.,
    A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure,
    Computational Materials Science 126 (2017) 280-286 ( abstract )
  405. Wan-Jun Yan et al.,
    First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure,
    Computational Materials Science 126 (2017) 336-343 ( abstract )
  406. X. Feng, L. Feng, C.C. Guo, W.X. Zhang,
    First-principles investigation of half-metallicity of Mn2Co1−xCrxAl,
    Computational Materials Science 127 (2017) 15-21 ( abstract )
  407. Chun-Ting Liu, Che-Wun Hong,
    Photoanode nanostructure design and electron transport prediction,
    Computational Materials Science 127 (2017) 103-109 ( abstract )
  408. Hui-hui Xiong, Hui-ning Zhang, Jian-hong Dong,
    Adhesion strength and stability of TiB2/TiC interface in composite coatings by first principles calculation,
    Computational Materials Science 127 (2017) 244-250 ( abstract )
  409. Ze-Jin Yang et al.,
    Structural evolution of (Ti0.5V0.5)n+1GeCn (n = 1–4) under pressure from first principles,
    Computational Materials Science 127 (2017) 251-260 ( abstract )
  410. Chao Liu et al.,
    Metastable phases, phase transformation and properties of AlAs based on first-principle study,
    Computational Materials Science 128 (2017) 337-342 ( abstract )
  411. Xuechao Li et al.,
    A DFT study on the modification mechanism of (Cr, C) co-doping for the electronic and optical properties of anatase TiO2,
    Computational Materials Science 129 (2017) 295-303 ( abstract )
  412. M.A. Ali, M.M. Hossain, N. Jahan, A.K.M.A. Islam, S.H. Naqib,
    Newly synthesized Zr2AlC, Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX phases: A DFT based first-principles study,
    Computational Materials Science 131 (2017) 139-145 ( abstract )
  413. Yanming Lin et al.,
    The electronic structure and optical absorption of rutile TiO2 with La and N dopants from first-principles calculation,
    Computational Materials Science 131 (2017) 178-186 ( abstract )
  414. Yi-Lin Lu et al.,
    First-principles prediction of magnetic salts: Case study of NaCl bulk and (0 0 1) surface doped with light non-metallic 2p-block elements,
    Computational Materials Science 132 (2017) 10-18 ( abstract )
  415. Smritijit Sen, Haranath Ghosh,
    Stoner factors of doped 122 Fe-based superconductors: First principles results,
    Computational Materials Science 132 (2017) 46-54 ( abstract )
  416. Sergey V. Bondarchuk, Boris F. Minaev,
    Two-dimensional honeycomb (A7) and zigzag sheet (ZS) type nitrogen monolayers. A first principles study of structural, electronic, spectral, and mechanical properties,
    Computational Materials Science 133 (2017) 122-129 ( abstract )
  417. Y. F. Li et al.,
    Phonon spectrum, IR and Raman modes, thermal expansion tensor and thermal physical properties of M2TiAlC2 (M = Cr, Mo, W),
    Computational Materials Science 134 (2017) 67-83 ( abstract )
  418. Urslaan K. Chohan, Sven P.K. Koehler, Enrique Jimenez-Melero,
    Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface,
    Computational Materials Science 134 (2017) 109-115 ( abstract )
  419. Yanni Zhang et al.,
    First-principle study of graphyne-like BN sheet: Electronic structure and optical properties,
    Computational Materials Science 136 (2017) 12-19 ( abstract )
  420. Kaiqi Zhang et al.,
    Effects of terminated atoms, porosity and drilling orientations on the band structure of porous silicon,
    Computational Materials Science 136 (2017) 126-132 ( abstract )
  421. Yohandys A. Zulueta, Mathy Froeyen, Minh Tho Nguyen,
    Structural properties and mechanical stability of lithium-ion based materials. A theoretical study,
    Computational Materials Science 136 (2017) 271-279 ( abstract )
  422. M.A.Hadi et al.,
    Elastic and thermodynamic properties of new (Zr3−xTix)AlC2 MAX-phase solid solutions,
    Computational Materials Science 137 (2017) 318-326 ( abstract )
  423. Mirza H. K. Rubel et al.,
    Density functional theory study of a new Bi-based (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 double perovskite superconductor,
    Computational Materials Science 138 (2017) 160-165 ( abstract )
  424. Lulu Song, Yuping Duan, Yahong Zhang, Tongmin Wang,
    Promoting defect formation and microwave loss properties in δ-MnO2 via Co doping: A first-principles study,
    Computational Materials Science 138 (2017) 288-294 ( abstract )
  425. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender,
    Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3: A first-principles study,
    Computational Materials Science 138 (2017) 462-473 ( abstract )
  426. Hanxing Cao, Zhaobo Zhou, Xiaolong Zhou, Jianchun Cao,
    Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation,
    Computational Materials Science 139 (2017) 179-184 ( abstract )
  427. Thomas F. Harrelson et al.,
    Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering,
    Macromolecules 50 (2017) 2424-2435 ( abstract )
  428. Si Zhou, Nanshu Liu, Zhiyu Wang, and Jijun Zhao,
    Nitrogen-Doped Graphene on Transition Metal Substrates as Efficient Bifunctional Catalysts for Oxygen Reduction and Oxygen Evolution Reactions,
    ACS Applied Materials & Interfaces 9 (2017) 22578-22587 ( abstract )
  429. Ying Guo et al.,
    Monolayer Bismuthene-Metal Contacts: A Theoretical Study,
    ACS Applied Materials & Interfaces 9 (2017) 23128-23140 ( abstract )
  430. Yuta Saito, Kotaro Makino, Paul Fons, Alexander V. Kolobov, and Junji Tominaga,
    Manipulating the Bulk Band Structure of Artificially Constructed van der Waals Chalcogenide Heterostructures,
    ACS Applied Materials & Interfaces 9 (2017) 23918-23925 ( abstract )
  431. Wuzhong Yi et al.,
    A Rational Solid-State Synthesis of Supported Au–Ni Bimetallic Nanoparticles with Enhanced Activity for Gas-Phase Selective Oxidation of Alcohols,
    ACS Applied Materials & Interfaces 9 (2017) 31853-31860 ( abstract )
  432. Davide Presti, Alfonso Pedone, Daniele Licari, and Vincenzo Barone,
    A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer–Draw Graphical Interface,
    Journal of Chemical Theory and Computation 13 (2017) 2215-2229 ( abstract )
  433. Akrajas Ali Umar , Siti Khatijah Md Saad, and Muhamad Mat Salleh,
    Scalable Mesoporous Platinum Diselenide Nanosheet Synthesis in Water,
    ACS Omega 2 (2017) 3325–3332 ( abstract )
  434. Tetsuo Asakura et al.,
    Refined Crystal Structure of Samia cynthia ricini Silk Fibroin Revealed by Solid-State NMR Investigations,
    Biomacromolecules 18 (2017) 1965-1974 ( abstract )
  435. YoungJae Kim, Brian Konecke, Adrian Fiege, Adam Simon, Udo Becker,
    An ab-initio study of the energetics and geometry of sulfide, sulfite, and sulfate incorporation into apatite: The thermodynamic basis for using this system as an oxybarometer,
    American Mineralogist 102 (2017) 1646-1656 ( abstract )
  436. Bing Zhou et al.,
    Ultrahigh-Field 25Mg NMR and DFT Study of Magnesium Borate Minerals,
    ACS Earth and Space Chemistry 1 (2017) 299-309 ( abstract )
  437. J.J. Quijano-Briones, H.N. Fernandez-Escamilla, A. Tlahuice-Flores,
    Chiral penta-graphene nanotubes: Structure, bonding and electronic properties,
    Computational and Theoretical Chemistry 1108 (2017) 70-75 ( abstract )
  438. Peng-Xian Lu, Meng Zhang, Wen-Jun Zou and Chun Kong,
    Electronic structure, lattice dynamics, and thermoelectric properties of bismuth nanowire from first-principles calculation,
    Journal of Materials Research 32 (2017) 2405-2413 ( abstract )
  439. Wei Sun, Huimin Xiang, Fu-Zhi Dai, Jiachen Liu and Yanchun Zhou,
    Anisotropic surface stability of TiB2: A theoretical explanation for the easy grain coarsening,
    Journal of Materials Research 32 (2017) 2755-2763 ( abstract )
  440. Wei Mei, Jian Sun and Yufeng Wen,
    Martensitic transformation from β to α' and α'' phases in Ti–V alloys: A first-principles study,
    Journal of Materials Research 32 (2017) 3183-3190 ( abstract )
  441. Do Rim Kim, Sung Wook Park, Jung Hyun Jeong, Haeyoung Choi, Jung Hwan Kim,
    Upconversion luminescence properties of Er3+ in SrLaMgTaO6 double perovskite phosphor,
    Materials Research Bulletin 85 (2017) 216-221 ( abstract )
  442. Ge Zhu, Chuang Wang, Shuangyu Xin, Shuhan Yuan,
    The synthesis, electronic structure and photoluminescence property investigation of temperature sensitive red phosphors RbZnPO4:Sm3+,
    Materials Research Bulletin 92 (2017) 99-103 ( abstract )
  443. Yong Pan,
    RuAl2: Structure, electronic and elastic properties from first-principles,
    Materials Research Bulletin 93 (2017) 56-62 ( abstract )
  444. Mehmet Simsek,
    Electro-optical properties, decomposition pathways and the hydrostatic pressure-dependent behaviours of a double-cation hydrogen storage material of Al3Li4(BH4)13,
    Bulletin of Materials Science 40 (2017) 907-915 ( abstract )
  445. A.M.Srivastava, S.J.Camardello, P.Dorenbos, M.G.Brik,
    Vacuum referred binding energy scheme for rare earth ions in RE2BaZnO5 [RE = Y, Gd, La],
    Optical Materials 70 (2017) 57-62 ( abstract )
  446. Yuanbo Gong et al.,
    Pressure-Induced Photoluminescence Adjustment and Lattice Disorder in Monolayer WSe2,
    ChemNanoMat 3 (2017) 238-244 ( abstract )
  447. Yung-Tin Pan and Hong Yang,
    Rhodium-on-Palladium Nanocatalysts for Selective Methanation of Carbon Dioxide,
    ChemNanoMat 3 (2017) 639-645 ( abstract )
  448. Ludovic G. V. Briquet, Misbah Sarwar, Jane Mugo, Glenn Jones and Federico Calle-Vallejo,
    A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction,
    ChemCatChem 9 (2017) 1261-1268 ( abstract )
  449. Qian Zhang et al.,
    Perovskite LaFeO3-SrTiO3 composite for synergistically enhanced NO removal under visible light excitation,
    Applied Catalysis B: Environmental 204 (2017) 346-357 ( abstract )
  450. Bicheng Zhu, Jinfeng Zhang, Chuanjia Jiang, Bei Cheng, Jiaguo Yu,
    First principle investigation of halogen-doped monolayer g-C3N4 photocatalyst,
    Applied Catalysis B: Environmental 207 (2017) 27-34 ( abstract )
  451. Guoping Han et al.,
    Visible-light photocatalysis in CdTe nanoflakes with exposed {111} facets and charge separation between polar CdTe {111}surfaces,
    Applied Catalysis B: Environmental 208 (2017) 94-103 ( abstract )
  452. Hongwei Wang et al.,
    Control the energy band potential of ZnMgO solid solution with enhanced photocatalytic hydrogen evolution capacity,
    Applied Catalysis B: Environmental 217 (2017) 523-529 ( abstract )
  453. Xiaoqing Yan et al.,
    The interplay of sulfur doping and surface hydroxyl in band gap engineering: Mesoporous sulfur-doped TiO2 coupled with magnetite as a recyclable, efficient, visible light active photocatalyst for water purification,
    Applied Catalysis B: Environmental 218 (2017) 20-31 ( abstract )
  454. Atsushi Nakano et al.,
    Effects of Mn addition on dehydrogenation of methylcyclohexane over Pt/Al2O3 catalyst,
    Applied Catalysis A: General 543 (2017) 75-81 ( abstract )
  455. Koustuv Ray, Goutam Deo,
    A potential descriptor for the CO2 hydrogenation to CH4 over Al2O3 supported Ni and Ni-based alloy catalysts,
    Applied Catalysis B: Environmental 218 (2017) 525-537 ( abstract )
  456. Hongda Li et al.,
    Forming oxygen vacancies inside in lutetium-doped Bi2MoO6 nanosheets for enhanced visible-light photocatalytic activity,
    Molecular Catalysis 433 (2017) 301-312 ( abstract )
  457. Yan Liu et al.,
    Insights into the metal-support interaction between NiCu cluster and MgO as well as its effect on H adsorption and H2 dissociation,
    Molecular Catalysis 436 (2017) 111-119 ( abstract )
  458. Wenwen Zhao et al.,
    Density functional theory and reactive dynamics study of catalytic performance of TiO2 on CO2 desorption process with KHCO3/TiO2/Al2O3 sorbent,
    Molecular Catalysis 439 (2017) 143-154 ( abstract )
  459. Vedad Babic, Christine Geers, Bo Jonsson, Itai Panas,
    Fates of Hydrogen During Alumina Growth Below Yttria Nodules in FeCrAl(RE) at Low Partial Pressures of Water,
    Electrocatalysis 8 (2017) 565-576 ( abstract )
  460. Shan Ping Liu, Ming Zhao, Wang Gao, Qing Jiang, Timo Jacob,
    Theoretical Studies on the CO2 Reduction to CH3OH on Cu(211),
    Electrocatalysis 8 (2017) 647-656 ( abstract )
  461. J. S. Liang et al.,
    Compositional screening of Zr-Nb-Mo alloys with CALPHAD-type model for promising bio-medical implants,
    Calphad 56 (2017) 196-206 ( abstract )
  462. Hui-hui Xiong, Heng-hua Zhang, Hui-ning Zhang, Yang Zhou,
    Effects of alloying elements X (X=Zr, V, Cr, Mn, Mo, W, Nb, Y) on ferrite/TiC heterogeneous nucleation interface: first-principles study,
    Journal of Iron and Steel Research, International 24 (2017) 328-334 ( abstract )
  463. Zhenlong Lv et al.,
    Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles,
    Journal of Alloys and Compounds 692 (2017) 440-447 ( abstract )
  464. Y.F. Li, B. Xiao, L. Sun, Y.M. Gao, Y.H. Cheng,
    A theoretical study of dielectric tensor, Born effective charges, LO-TO splitting and infrared response of Al4SiC4 and Al4Si2C5,
    Journal of Alloys and Compounds 692 (2017) 713-719 ( abstract )
  465. Ju-Yong Jong et al.,
    Theoretical investigation of stabilities and physical properties of low cost Fe-based full-Heusler materials,
    Journal of Alloys and Compounds 693 (2017) 462-467 ( abstract )
  466. Jing Wu, XiaoYu Chong, YeHua Jiang, Jing Feng,
    Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds,
    Journal of Alloys and Compounds 693 (2017) 859-870 ( abstract )
  467. Zhen Wu, Luying Zhu, Fusheng Yang, Zhao Jiang, Zaoxiao Zhang,
    First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides,
    Journal of Alloys and Compounds 693 (2017) 979-988 ( abstract )
  468. J. Zhang et al.,
    Enhanced hydrogen diffusion in magnesium based hydride induced by strain and doping from first principle study,
    Journal of Alloys and Compounds 694 (2017) 687-693 ( abstract )
  469. Xiao-Hong Li, Rui-Zhou Zhang,
    First-principle study on the structural, elastic and electronic properties of CrB4 hard material under different pressures,
    Journal of Alloys and Compounds 694 (2017) 733-738 ( abstract )
  470. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Effects of alloying elements concentrations and temperatures on the stacking fault energies of Co-based alloys by computational thermodynamic approach and first-principles calculations,
    Journal of Alloys and Compounds 694 (2017) 1265-1279 ( abstract )
  471. Sajid ur Rehman et al.,
    Pressure induced structural and optical properties of cubic phase SnSe: An investigation for the infrared/mid-infrared optoelectronic devices,
    Journal of Alloys and Compounds 695 (2017) 194-201 ( abstract )
  472. Jia Zhou, Xiaohong Wu,
    Alloy engineering of electronic and optical properties of tetragonal monolayer zinc chalcogenides,
    Journal of Alloys and Compounds 695 (2017) 1392-1396 ( abstract )
  473. Lili Liu, Yun Yang, Linping Li, Zhihua Yang, Shilie Pan,
    SrNO3(OH).H2O: A new member in strontium nitrate hydrate family with an ultraviolet cut-off edge,
    Journal of Alloys and Compounds 695 (2017) 1719-1724 ( abstract )
  474. Xuebing Zhao et al.,
    Investigation on WC/LaAlO3 heterogeneous nucleation interface by first-principles,
    Journal of Alloys and Compounds 695 (2017) 1753-1762 ( abstract )
  475. Md. Zahidur Rahaman, Md. Atikur Rahman,
    ThCr2Si2-type Ru-based superconductors LaRu2M2 (M = P and As): An ab-initio investigations,
    Journal of Alloys and Compounds 695 (2017) 2827-2834 ( abstract )
  476. Fanbin Meng, Hongyue Hao, Yuexing Ma, Xingmiao Guo, Hongzhi Luo,
    Site preference of Zr in Heusler alloys Zr2YAl (Y = Cr, Mn, Fe, Co, Ni) and its influence on the electronic properties,
    Journal of Alloys and Compounds 695 (2017) 2995-3001 ( abstract )
  477. Na Liu et al.,
    Significant impact of individual surface and modulation structure on mechanical properties of NbN/NbB2 multilayers,
    Journal of Alloys and Compounds 695 (2017) 3225-3232 ( abstract )
  478. Yifen Zhao, Decong Li, Zuming Liu,
    Structural and elastic DFT study of four structures for Cu2ZnSnS4 under high pressure,
    Journal of Alloys and Compounds 696 (2017) 86-95 ( abstract )
  479. WenQing Ma, Jing Zhang,
    Theoretical investigations on phase stability, elastic constants and electronic structures of Ga3Zr polymorphs under high pressure,
    Journal of Alloys and Compounds 696 (2017) 1010-1018 ( abstract )
  480. Xiaohong Li, Maurício Chagas da Silva, Dennis R. Salahub,
    First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB2)n CrAl with n = 1, 2, 3,
    Journal of Alloys and Compounds 698 (2017) 291-303 ( abstract )
  481. Zhao Jiang, Shuyi Guo, Tao Fang,
    Theoretical investigation on the dehydrogenation mechanism of CH3OH on Cu (100) surface,
    Journal of Alloys and Compounds 698 (2017) 617-625 ( abstract )
  482. Mandeep Dalal et al.,
    Crystal structure and Judd-Ofelt properties of a novel color tunable blue-white-red Ba5Zn4Y8O21:Eu3+ nanophosphor for near-ultraviolet based WLEDs,
    Journal of Alloys and Compounds 698 (2017) 662-672 ( abstract )
  483. Man He et al.,
    Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2O5,
    Journal of Alloys and Compounds 699 (2017) 16-24 ( abstract )
  484. M. Krbal et al.,
    Detection of N-Te bonds in the as-deposited amorphous nitrogen-doped GeTe-based phase change alloys using N K-edge XANES spectroscopy and their impact on crystallization,
    Journal of Alloys and Compounds 704 (2017) 254-259 ( abstract )
  485. Chunyang Zhao, Xueye Wang,
    First-principles study of the structural, electronic, elastic, and thermodynamic properties of Rh3Sc compound under high pressure,
    Journal of Alloys and Compounds 704 (2017) 484-490 ( abstract )
  486. Jie Fu, Xiaoqing Li, Borje Johansson, Jijun Zhao,
    Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys,
    Journal of Alloys and Compounds 705 (2017) 369-375 ( abstract )
  487. W. F. Lu et al.,
    Structural, elastic and electronic properties of CoZr in B2 and B33 structures under high pressures,
    Journal of Alloys and Compounds 705 (2017) 445-455 ( abstract )
  488. Xiaoyong Shu et al.,
    High-temperature oxidation resistance of the Ni60Ti alloy: An experimental and first-principles study,
    Journal of Alloys and Compounds 706 (2017) 297-304 ( abstract )
  489. Dianwei Hou, Zhihua Yang, Shilie Pan,
    Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates,
    Journal of Alloys and Compounds 706 (2017) 589-595 ( abstract )
  490. Bingcheng Luo et al.,
    Electronic, dielectric and optical properties of orthorhombic lanthanum gallate perovskite,
    Journal of Alloys and Compounds 708 (2017) 187-193 ( abstract )
  491. Yijie Wang, Yongjun Xian, Shuming Wen, Jiushuai Deng, Dandan Wu,
    The electronic structures of magnesium-bearing anosovite (MgnTi3−nO5 0 ≤ n ≤ 1) and its response to flotation,
    Journal of Alloys and Compounds 708 (2017) 982-988 ( abstract )
  492. Yibing Zheng, Fen Wang, Taotao Ai, Chuang Li,
    Structural, elastic and electronic properties of B2-type modified by ternary additions FeAl-based intermetallics: First-principles study,
    Journal of Alloys and Compounds 710 (2017) 581-588 ( abstract )
  493. Pei Yan, XiaoYu Chong, YeHua Jiang, Jing Feng,
    Effects of alloying elements such as Ti, Zr and Hf on the mechanical and thermodynamic properties of Pd-Base superalloy,
    Journal of Alloys and Compounds 710 (2017) 589-599 ( abstract )
  494. M. Piasecki et al.,
    Band structure, electronic and optical features of Tl4SnX3 (X = S, Te) ternary compounds for optoelectronic applications,
    Journal of Alloys and Compounds 710 (2017) 600-607 ( abstract )
  495. Md. Zahidur Rahaman, Md. Atikur Rahman,
    Novel 122-type Ir-based superconductors BaIr2Mi2 (Mi = P and As): A density functional study,
    Journal of Alloys and Compounds 711 (2017) 327-334 ( abstract )
  496. Linpeng Dong, Renxu Jia, Chong Li, Bin Xin, Yuming Zhang,
    Ab initio study of N-doped β-Ga2O3 with intrinsic defects: the structural, electronic and optical properties,
    Journal of Alloys and Compounds 712 (2017) 379-385 ( abstract )
  497. Haiying He, Zhengcai Xie, Qingqing Li, Jiesen Li, Qi Zhang,
    Novel p-type conductivity in SnO2 thin films by Mg doping,
    Journal of Alloys and Compounds 714 (2017) 258-262 ( abstract )
  498. Yongkun Mu et al.,
    An ab initio and experimental studies of the structure, mechanical parameters and state density on the refractory high-entropy alloy systems,
    Journal of Alloys and Compounds 714 (2017) 668-680 ( abstract )
  499. Daichi Minami, Tokuteru Uesugi, Yorinobu Takigawa, Kenji Higashi,
    First-principles study of transformation strains and phase stabilities in α'' and β Ti-Nb-X alloys,
    Journal of Alloys and Compounds 716 (2017) 37-45 ( abstract )
  500. Wei Jiang, Chunming Zou, Haw-Tyng Huang, Zheng Ran, Zunjie Wei,
    Crystal structure and mechanical properties of a new ternary phase in Mg-Zn-Y alloy solidified under high pressure,
    Journal of Alloys and Compounds 717 (2017) 214-218 ( abstract )
  501. Lili Liu, Yun Yang, Zhihua Yang, Shilie Pan,
    The enhancement of birefringence resulted from anionic dimensionality changes through adjusting cationic density,
    Journal of Alloys and Compounds 717 (2017) 317-325 ( abstract )
  502. Li Zhang, Xiaotian Wang, Zhenxiang Cheng,
    Electronic, magnetic, mechanical, half-metallic and highly dispersive zero-gap half-metallic properties of rare-earth-element-based quaternary Heusler compounds,
    Journal of Alloys and Compounds 718 (2017) 63-74 ( abstract )
  503. Z. Lv et al.,
    Structural properties and bonding characteristic of interfaces between VN and VC from density functional calculationsy,
    Journal of Alloys and Compounds 718 (2017) 139-149 ( abstract )
  504. Chunyan Liu, Na Jin, Zhiqing Li, Xindian Liu,
    First-principles calculations on the electronic structure and bonding nature of TaN(111)/TiN(111) interface,
    Journal of Alloys and Compounds 717 (2017) 326-332 ( abstract )
  505. Juan Mao et al.,
    Experimental and first principles investigation of Bi1-xCexFeO3: Structure, electronic and optical properties,
    Journal of Alloys and Compounds 721 (2017) 638-645 ( abstract )
  506. Chengguo Jin, Zhen Li,
    Synthesis, crystal structure, optical property and theoretical studies of a noncentrosymmetric telluromolybdate CoTeMoO6,
    Journal of Alloys and Compounds 722 (2017) 381-386 ( abstract )
  507. Petra A. Szilagyi, Steven Hunter, Carole A. Morrison, Chiu C. Tang, Colin R. Pulham,
    Pressure-induced structural changes in Methylamine borane and dimethylamine borane,
    Journal of Alloys and Compounds 722 (2017) 953-961 ( abstract )
  508. Fu-Zhi Dai, Zhihai Feng, Yanchun Zhou,
    Easily tiltable BAlB linear chain: The origin of unusual mechanical properties of nanolaminated MAB phases (CrB2)nCrAl,
    Journal of Alloys and Compounds 723 (2017) 462-466 ( abstract )
  509. Zhao-Yong Jiao, Ya-Meng Li, Shu-Hong Ma,
    First-principles investigations of phase stability, mechanical, thermal and optical properties of Ti3(Al1-xSix)C2 solid solutions,
    Journal of Alloys and Compounds 724 (2017) 603-613 ( abstract )
  510. Ling Huang et al.,
    Synthesis and characterization of a new beryllium-free deep-ultraviolet nonlinear optical material: Na2GdCO3F3,
    Journal of Alloys and Compounds 724 (2017) 1057-1063 ( abstract )
  511. M.A. Hadi, S.H. Naqib, S.-R.G. Christopoulos, A. Chroneos, A.K.M.A. Islam,
    Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2: A new ordered MAX phase,
    Journal of Alloys and Compounds 724 (2017) 1167-1175 ( abstract )
  512. E.Volpi et al.,
    Pyrrolyl-silicon compounds with different alkyl spacer lengths: Synthesis, electrochemical behavior and binding properties,
    Synthetic Metals 231 (2017) 127-136 ( abstract )
  513. Yuya Yamamoto, Naoya Sawaguchi, Makoto Sasaki,
    A new determination method of interatomic potential for sodium silicate glass simulations,
    Journal of Non-Crystalline Solids 466-467 (2017) 29-36 ( abstract )
  514. Fu-Zhi Dai, Yanchun Zhou, Wei Sun,
    Segregation of solute atoms (Y, Nb, Ta, Mo and W) in ZrB2 grain boundaries and their effects on grain boundary strengths: A first-principles investigation,
    Acta Materialia 127 (2017) 312-318 ( abstract )
  515. Wei Li Cheah, David W. McComb, Michael W. Finnis,
    Structure and ionic diffusivity in an yttria-stabilised zirconia/strontium titanate multilayer,
    Acta Materialia 129 (2017) 388-397 ( abstract )
  516. Yuelei Bai et al.,
    Density functional theory insights into ternary layered boride MoAlB,
    Acta Materialia 132 (2017) 69-81 ( abstract )
  517. B.D.C. Bell, S.T. Murphy, R.W. Grimes, M.R. Wenman,
    The effect of Nb on the corrosion and hydrogen pick-up of Zr alloys,
    Acta Materialia 132 (2017) 425-431 ( abstract )
  518. Yanchun Zhou, Fu-Zhi Dai, Huimin Xiang, Zhihai Feng,
    Near-isotropic elastic properties and high shear deformation resistance: Making low symmetry and open structured YbAlB14, LuAlB14 and ScMgB14 superhard,
    Acta Materialia 135 (2017) 44-53 ( abstract )
  519. Zhen Liu et al.,
    The development of cladding materials for the accident tolerant fuel system from the Materials Genome Initiative,
    Scripta Materialia 141 (2017) 99-106 ( abstract )
  520. Gaofeng Shao et al.,
    Evolution of microstructure and radiative property of metal silicide–glass hybrid coating for fibrous ZrO2 ceramic during high temperature oxidizing atmosphere,
    Corrosion Science 126 (2017) 78-93 ( abstract )
  521. Haizhong Zheng, Zheng Chen, Guifa Li, Xiaoyong Shu, Ping Peng,
    High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations,
    Corrosion Science 126 (2017) 286-294 ( abstract )
  522. Yuepeng Xin et al.,
    Competition of XA and L21B ordering in Heusler alloys Mn2CoZ (Z = Al, Ga, Si, Ge and Sb) and its influence on electronic structure,
    Intermetallics 80 (2017) 10-15 ( abstract )
  523. Yuexing Ma et al.,
    Site preference, electronic structure and possible martensitic transformation in Heusler alloys Ni2CoZ (Z = Al, Ga, In, Si, Ge, Sn, Sb),
    Intermetallics 81 (2017) 1-8 ( abstract )
  524. Yuexing Ma et al.,
    Atomic ordering and magnetic properties of quaternary Heusler alloys NiCuMnZ (Z=In, Sn, Sb),
    Intermetallics 86 (2017) 121-125 ( abstract )
  525. Yuexing Ma et al.,
    Structural and magnetic properties of Ni2CoSi: First-principles calculation and experimental realization,
    Intermetallics 89 (2017) 46-50 ( abstract )
  526. Jing-Sheng Zhao et al.,
    First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (X = Ca, Sr and Ba),
    Intermetallics 89 (2017) 65-73 ( abstract )
  527. Zhiqin Wen, Yuhong Zhao, Hua Hou, Bing Wang, Peide Han,
    The mechanical and thermodynamic properties of Heusler compounds Ni2XAl (X = Sc, Ti, V) under pressure and temperature: A first-principles study,
    Materials & Design 114 (2017) 398-403 ( abstract )
  528. Xuewen Xu et al.,
    First-principles calculations on the structural, elastic and electronic properties of a class of ternary carbides: A survey investigation,
    Materials & Design 116 (2017) 331-339 ( abstract )
  529. Yong Pan, Jing Zhu, Jun Luo,
    Role of Ru concentration on structure, mechanical and thermodynamic properties of Ru-Al compounds,
    Materials & Design 118 (2017) 146-151 ( abstract )
  530. Yan Xin and Yang-Xin Yu,
    Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters,
    Materials & Design 130 (2017) 512-520 ( abstract )
  531. Qingyang Fan, Changchun Chai, Qun Wei, Peikun Zhou, Yintang Yang,
    Two novel Ge phases and their SiGe alloys with excellent electronic and optical properties,
    Materials & Design 132 (2017) 539-551 ( abstract )
  532. C. Czech, L. Kalinowsky and M. U. Schmidt,
    Local structure and stacking disorder of chloro(phthalocyaninato)aluminium,
    Acta Crystallographica B 73 (2017) 744-755 ( abstract )
  533. J. Binns et al.,
    Phase transition sequences in tetra­methyl­ammonium tetra­chloro­metallates by X-ray diffraction and spectroscopic measurements,
    Acta Crystallographica B 73 (2017) 844-855 ( abstract )
  534. A.-C. Poppler et al.,
    Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of di­thia­non and pyrimethanil,
    Acta Crystallographica C 73 (2017) 149-156 ( abstract )
  535. P. M. J. Szell et al.,
    13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitro­gen-containing heterocycles,
    Acta Crystallographica C 73 (2017) 157-167 ( abstract )
  536. H. E. Kerr, L. K. Softley, K. Suresh, P. Hodgkinson and I. R. Evans,
    Structure and physicochemical characterization of a naproxen-picolinamide cocrystal,
    Acta Crystallographica C 73 (2017) 168-175 ( abstract )
  537. D. M. Dawson, R. I. Walton, S. Wimperis and S. E. Ashbrook,
    The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography,
    Acta Crystallographica C 73 (2017) 191-201 ( abstract )
  538. Yingchun Ding, Min Chen, Wenjuan Wu, Ming Xu,
    Elasticity, Hardness and Thermal Conductivity of Si-Ge-Based Oxynitrides (SiGeN2O),
    Journal of Electronic Materials 46 (2017) 510-519 ( abstract )
  539. Fatma Saad Saoud et al.,
    Structural Stabilities and Elastic Thermodynamic Properties of SrTe Compound and SrTe1−xCax Alloy Under High Pressure,
    Journal of Electronic Materials 46 (2017) 766-774 ( abstract )
  540. Yifen Zhao, Decong Li, Zuming Liu,
    Phase Transitions and Electronic Properties for Zincblende-Derived and Wurtzite-Derived Stannite Cu2ZnSnS4 Under Pressure,
    Journal of Electronic Materials 46 (2017) 2812-2821 ( abstract )
  541. K. Boudiaf et al.,
    Structural, Elastic, Electronic and Optical Properties of LaOAgS-Type Silver Fluoride Chalcogenides: First-Principles Study,
    Journal of Electronic Materials 46 (2017) 4539-4556 ( abstract )
  542. Ju-Yong Jong, Jihong Yan, Jingchuan Zhu, Chol-Jin Kim,
    Stability and Elastic, Electronic, and Thermodynamic Properties of Fe2TiSi1−xSnx Compounds,
    Journal of Electronic Materials 46 (2017) 6038-6044 ( abstract )
  543. Yong Pan, Chao Jin, Pengyu Mao,
    Role of Vacancies on Electronic and Elastic Properties of RuAl2 Semiconducting Compound from First-Principles Calculations,
    Journal of Electronic Materials 46 (2017) 6639-6645 ( abstract )
  544. Y.J. Zhang, Z.H. Liu, G.D. Liu, X.Q. Ma,
    Structural, electronic and magnetic properties of CoFeTiGa1−xSbx compounds,
    Journal of Magnetism and Magnetic Materials 422 (2017) 32-36 ( abstract )
  545. Ting Song et al.,
    High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn2RuSi by first-principles and quasi-harmonic Debye model,
    Journal of Magnetism and Magnetic Materials 424 (2017) 359-364 ( abstract )
  546. Jiangtao Du et al.,
    Half-metallic ferromagnetic features in d0 quaternary-Heusler compounds KCaCF and KCaCCl: A first-principles description,
    Journal of Magnetism and Magnetic Materials 428 (2017) 250-254 ( abstract )
  547. Ting Song et al.,
    The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy,
    Journal of Magnetism and Magnetic Materials 428 (2017) 287-292 ( abstract )
  548. Noorhana Yahya, Saima Qureshi, Zia ur Rehman, Bilal Alqasem, Chong Fai Kait,
    Green urea synthesis catalyzed by hematite nanowires in magnetic field,
    Journal of Magnetism and Magnetic Materials 428 (2017) 469-480 ( abstract )
  549. Yurong You et al.,
    Designing magnetic compensated states in tetragonal Mn3Ge-based Heusler alloys,
    Journal of Magnetism and Magnetic Materials 429 (2017) 40-44 ( abstract )
  550. Zhuo Xu, Yangping Li, Zhengtang Liu,
    Boron, nitrogen, and nickel impurities in GeC nanoribbons: A first-principles investigation,
    Journal of Magnetism and Magnetic Materials 433 (2017) 53-58 ( abstract )
  551. Yuepeng Xin et al.,
    Structure and magnetic properties of Heusler alloy Co2RuSi melt-spun ribbons,
    Journal of Magnetism and Magnetic Materials 435 (2017) 76-80 ( abstract )
  552. S. Lu et al.,
    Tunable magnetism of 3d transition metal doped BiFeO3,
    Journal of Magnetism and Magnetic Materials 439 (2017) 57-66 ( abstract )
  553. Laetitia C. Pele et al.,
    Synthetic mimetics of the endogenous gastrointestinal nanomineral: Silent constructs that trap macromolecules for intracellular delivery,
    Nanomedicine-Nanotechnology Biology and Medicine 13 (2017) 619-630 ( abstract )
  554. Nicole Biedermann et al.,
    High-pressure phase behavior of SrCO3: an experimental and computational Raman scattering study,
    Physics and Chemistry of Minerals 44 (2017) 335-343 ( abstract )
  555. Kideok D. Kwon, Garrison Sposito,
    Dirac's dream: Understanding metal sorption by geomedia using density functional theory,
    Chemical Geology 464 (2017) 4-13 ( abstract )
  556. Deepa Sharma, Neena Jaggi,
    Two-Gap Superconductivity in Niobium Carbide-Coated Single-Walled Carbon Nanotubes: A First-Principles Study,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 371-377 ( abstract )
  557. J. H. Tian, T. Song, X. W. Sun, T. Wang, G. Jiang,
    First-Principles Study on the Half-Metallic Ferromagnetism and Optical Properties of Fe-Doped CdSe and Co-Doped CdSe,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 521-528 ( abstract )
  558. J. T. Du et al.,
    Half-Metallicity of the Fe-Based Single Atomic Chains in CoFeTiAl Quaternary Semiconductor,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 597-602 ( abstract )
  559. Ting Song, Jun-Hong Tian, Qin Ma, Xiao-Wei Sun, Zi-Jiang Liu,
    Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 951-958 ( abstract )
  560. Abdelghani Khaldi et al.,
    Zinc-Blende MnTe Under Pressure: Structural, Mechanical, and Optical Properties from Ab Initio Calculation,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 1533-1538 ( abstract )
  561. Mengxia Wang et al.,
    Investigations on Magnetic Properties of Cr-Doped LiZnAs by First-Principle Calculations,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 1545-1549 ( abstract )
  562. Jiangtao Du, Shengjie Dong, Baozeng Zhou, Hui Zhao, Liefeng Feng,
    First-Principles Studies on d0 Magnetism in Zinc-Blende IV-IV Compounds-Based Short-Period Heterostructures (SiC)1/(KC)1, (GeC)1/(KC)1, (SiC)1/(CaC)1, and (GeC)1/(CaC)1,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 1619-1628 ( abstract )
  563. Hualong Tao, Mengxia Wang, Zhihua Zhang, Ming He, Bo Song,
    Effects of Transition Metal (TM = V, Cr, Mn, Fe, Co, and Ni) Elements on Magnetic Mechanism of LiZnP with Decoupled Charge and Spin Doping,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 2823-2828 ( abstract )
  564. Jun-Hong Tian et al.,
    Ferromagnetism and the Optical Properties of Mn-Doped CdSe with the Wurtzite Structure,
    Journal of Superconductivity and Novel Magnetism 30 (2017) 3109-3115 ( abstract )
  565. Javier Polanco-Gonzalez et al.,
    Band Gap Tuning in 2D Layered Materials by Angular Rotation,
    Materials 10 (2017) 147 ( abstract )
  566. Min Wang et al.,
    In-Situ Studies of Structure Transformation and Al Coordination of KAl(MoO4)2 during Heating by High Temperature Raman and 27Al NMR Spectroscopies,
    Materials 10 (2017) 310 ( abstract )
  567. Kuankuan Chen et al.,
    Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations,
    Materials 10 (2017) 362 ( abstract )
  568. Chaogang Bai, Changchun Chai, Qingyang Fan, Yuqian Liu and Yintang Yang,
    A Novel Silicon Allotrope in the Monoclinic Phase,
    Materials 10 (2017) 441 ( abstract )
  569. Zhenyang Ma, Xuhong Liu, Xinhai Yu, Chunlei Shi and Fang Yan,
    Theoretical Investigations of Si-Ge Alloys in P42/ncm Phase: First-Principles Calculations,
    Materials 10 (2017) 599 ( abstract )
  570. Zhenyang Ma, Xuhong Liu, Xinhai Yu, Chunlei Shi and Dayun Wang,
    Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations,
    Materials 10 (2017) 912 ( abstract )
  571. Xiaotian Wang, Zhenxiang Cheng and Guodong Liu,
    Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study,
    Materials 10 (2017) 1078 ( abstract )
  572. Hongqiang Gao et al.,
    Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution,
    Crystals 7 (2017) 99 ( abstract )
  573. Qian Huang et al.,
    Structure and Optical Properties of K0.67Rb1.33Al2B2O7 Crystal,
    Crystals 7 (2017) 104 ( abstract )
  574. Xinle Wang et al.,
    Synthesis and Characterization of New Sr3(BO3)2 Crystal for Stimulated Raman Scattering Applications,
    Crystals 7 (2017) 125 ( abstract )
  575. Yanjun Li et al.,
    Synthesis, Crystal Structure and Nonlinear Optical Property of RbHgI3,
    Crystals 7 (2017) 148 ( abstract )
  576. Xianfeng Li, Cunjuan Xia, Mingliang Wang, Yi Wu and Dong Chen,
    First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds,
    Metals 7 (2017) 317 ( abstract )
  577. Zhenyang Ma et al.,
    Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties,
    Nanomaterials 7 (2017) 3 ( abstract )
  578. Aric G. Newton, Jin-Yong Lee and Kideok D. Kwon,
    Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective,
    Minerals 7 (2017) 78 ( abstract )
  579. Franca Jones,
    Crystallization of Jarosite with Variable Al3+ Content: The Transition to Alunite,
    Minerals 7 (2017) 90 ( abstract )
  580. Zhiyang Lyu et al.,
    Effect of oxygen adsorbability on the control of Li2O2 growth in Li-O2 batteries: Implications for cathode catalyst design,
    Nano Energy 36 (2017) 68-75 ( abstract )
  581. Na Tian et al.,
    Precursor-reforming protocol to 3D mesoporous g-C3N4 established by ultrathin self-doped nanosheets for superior hydrogen evolution,
    Nano Energy 38 (2017) 72-81 ( abstract )
  582. Anders S. Larsen, Jukka Rantanen, Kristoffer E. Johansson,
    Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations,
    Journal of Pharmaceutical Sciences 106 (2017) 348-355 ( abstract )
  583. Xenia Filip, Maria Miclaus, Flavia Martin, Claudiu Filip, Ioana Georgeta Grosu,
    Optimized multi-step NMR-crystallography approach for structural characterization of a stable quercetin solvate,
    Journal of Pharmaceutical and Biomedical Analysis 138 (2017) 22-28 ( abstract )
  584. Agnieszka Sokal, Edyta Pindelska, Lukasz Szeleszczuk, Waclaw Kolodziejski,
    Pharmaceutical properties of two ethenzamide-gentisic acid cocrystal polymorphs: Drug release profiles, spectroscopic studies and theoretical calculations,
    International Journal of Pharmaceutics 522 (2017) 80-89 ( abstract )
  585. Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak, Iwona Wawer,
    Spectroscopic and structural studies of the diosmin monohydrate and anhydrous diosmin,
    International Journal of Pharmaceutics 529 (2017) 193-199 ( abstract )
  586. Qian Li et al.,
    The cycling stability of the in situ formed Mg-based nanocomposite catalyzed by YH2,
    Journal of Materials Chemistry A 5 (2017) 17532-17543 ( abstract )
  587. Jia Fu, Fabrice Bernard, Siham Kamali-Bernard,
    First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3,
    Journal of Physics and Chemistry of Solids 101 (2017) 74-89 ( abstract )
  588. Haranath Ghosh, Smritijit Sen, Abyay Ghosh,
    Electronic origin of structural transition in 122 Fe based superconductors,
    Journal of Physics and Chemistry of Solids 102 (2017) 157-167 ( abstract )
  589. Y.F. Li et al.,
    Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study,
    Journal of Physics and Chemistry of Solids 103 (2017) 49-58 ( abstract )
  590. Haranath Ghosh, Smritijit Sen,
    Superconductivity on the verge of electronic topological transition in Fe based superconductors,
    Journal of Physics and Chemistry of Solids 103 (2017) 170-178 ( abstract )
  591. Ruike Yang, Chuanshuai Zhu, Qun Wei, Zheng Du,
    A first-principles study of the properties of four predicted novel phases of AlN,
    Journal of Physics and Chemistry of Solids 104 (2017) 68-78 ( abstract )
  592. Junyan Wu, Bo Zhang, Yongzhong Zhan,
    Explorations on TiOsX (X=B, C, N, O and Si) alloys for potential superhard materials from first-principle calculation,
    Journal of Physics and Chemistry of Solids 104 (2017) 207-213 ( abstract )
  593. Wenyan Tian, Jianghui Cai, Haichuan Chen,
    Theoretical study the electronic, elastic properties and thermodynamics properties of ternary phosphide SrPt6P2,
    Journal of Physics and Chemistry of Solids 106 (2017) 10-15 ( abstract )
  594. Huihui Xiong, Zhao Liu, Henghua Zhang, Zheng Du, Congmei Chen,
    First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB2 interface,
    Journal of Physics and Chemistry of Solids 107 (2017) 162-169 ( abstract )
  595. J.H. Tian, T. Song, X.W. Sun, T. Wang, G. Jiang,
    Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures,
    Journal of Physics and Chemistry of Solids 110 (2017) 70-75 ( abstract )
  596. Thomas Jansen, Thomas Justel,
    The optical properties of Sr3SiAl10O20 and Sr3SiAl10O20:Mn4+,
    Journal of Physics and Chemistry of Solids 110 (2017) 180-186 ( abstract )
  597. Matiullah Khan, Zeng Yi, Sahar Ramin, Gul, U. Fawad, Wazir Muhammad,
    Anomalous photodegradation response of Ga, N codoped TiO2 under visible light irradiations: An interplay between simulations and experiments,
    Journal of Physics and Chemistry of Solids 110 (2017) 241-247 ( abstract )
  598. Rita John, Benita Merlin,
    Optical properties of graphene, silicene, germanene, and stanene from IR to far UV – A first principles study,
    Journal of Physics and Chemistry of Solids 110 (2017) 307-315 ( abstract )
  599. Xia Wang et al.,
    First-principles study on doping effect of B in NbSi2 with C40 structure,
    Vacuum 135 (2017) 121-123 ( abstract )
  600. Mi Zhong et al.,
    Influences of different surfaces on anisotropic impact sensitivity of hexahydro-1,3,5-trinitro-1,3,5-triazine,
    Vacuum 139 (2017) 117-121 ( abstract )
  601. Fansong Liu et al.,
    Thermodynamic calculations and dynamics simulation on thermal-decomposition reaction of MoS2 and Mo2S3 under vacuum,
    Vacuum 139 (2017) 143-152 ( abstract )
  602. Yong-Hui Zhang et al.,
    Highly enhanced H2S gas sensing and magnetic performances of metal doped hexagonal ZnO monolayer,
    Vacuum 141 (2017) 109-115 ( abstract )
  603. Yong Pan, Shuanglun Wang, Pengyu Mao, Chao Jin,
    Role of Si concentration on the thermodynamic properties of molybdenum silicides,
    Vacuum 141 (2017) 170-172 ( abstract )
  604. Yong Pan, Chao Jin,
    Vacancy-induced mechanical and thermodynamic properties of B2-RuAl,
    Vacuum 143 (2017) 165-168 ( abstract )
  605. Hongliang Liu, Xin Zhang, Shuyu Ning, Yixin Xiao, Jiuxing Zhang,
    The electronic structure and work functions of single crystal LaB6 typical crystal surfaces,
    Vacuum 143 (2017) 245-250 ( abstract )
  606. Renjin Xiong et al.,
    Evolution of the active species and catalytic mechanism of Ti doped NaAlH4 for hydrogen storage,
    International Journal of Hydrogen Energy 42 (2017) 6088-6095 ( abstract )
  607. Jiang Weiqing, Cao Shilong,
    Effect of Al on the dehydrogenation of LiBH4 from first-principles calculations,
    International Journal of Hydrogen Energy 42 (2017) 6181-6188 ( abstract )
  608. Renhong Li et al.,
    All-solid-state magnesium oxide supported Group VIII and IB metal catalysts for selective catalytic reforming of aqueous aldehydes into hydrogen,
    International Journal of Hydrogen Energy 42 (2017) 10834-10843 ( abstract )
  609. J. Zhang, S. Yan, H. Qu, X.F. Yu, P. Peng,
    Alkali metal silanides α-MSiH3: A family of complex hydrides for solid-state hydrogen storage,
    International Journal of Hydrogen Energy 42 (2017) 12405-12413 ( abstract )
  610. R. Kawai, H. Yukawa, A. Suzuki, T. Nambu, Y. Murata,
    Alloying effects of Fe and Al on formation and decomposition temperatures of vanadium hydride, V2H,
    International Journal of Hydrogen Energy 42 (2017) 22564-22574 ( abstract )
  611. Dong Xiang, Weihua Zhu, Heming Xiao,
    Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study,
    Fuel 202 (2017) 246-259 ( abstract )
  612. Wai Leong Chow et al.,
    High Mobility 2D Palladium Diselenide Field-Effect Transistors with Tunable Ambipolar Characteristics,
    Advanced Materials 29 (2017) 1602969 ( abstract )
  613. Yongsheng Zhao et al.,
    Abnormal Pressure-Induced Photoluminescence Enhancement and Phase Decomposition in Pyrochlore La2Sn2O7,
    Advanced Materials 29 (2017) 1701513 ( abstract )
  614. Tianyu Lei et al.,
    Multi-Functional Layered WS2 Nanosheets for Enhancing the Performance of Lithium–Sulfur Batteries,
    Advanced Energy Materials 7 (2017) 1601843 ( abstract )
  615. Jungang Hou et al.,
    In Situ Phase-Induced Spatial Charge Separation in Core–Shell Oxynitride Nanocube Heterojunctions Realizing Robust Solar Water Splitting,
    Advanced Energy Materials 7 (2017) 1700171 ( abstract )
  616. Xue-Qiang Zhang, Xin-Bing Cheng, Xiang Chen, Chong Yan, Qiang Zhang,
    Fluoroethylene Carbonate Additives to Render Uniform Li Deposits in Lithium Metal Batteries,
    Advanced Functional Materials 27 (2017) 1605989 ( abstract )
  617. Xinke Liu et al.,
    Monolayer WxMo1−xS2 Grown by Atmospheric Pressure Chemical Vapor Deposition: Bandgap Engineering and Field Effect Transistors,
    Advanced Functional Materials 27 (2017) 1606469 ( abstract )
  618. Yong Pan,
    Prediction of New Structure, Phase Transition, Mechanical, and Thermodynamic Properties of Nb3Si,
    Advanced Engineering Materials 19 (2017) 1700099 ( abstract )
  619. Guocai Lv, Yanjing Su,
    Molecular dynamics simulation and first principles calculations of radiation-induced Cu clusters in Fe-3 at.% Cu alloy,
    Computer Physics Communications 211 (2017) 41-44 ( abstract )
  620. Ting Kong, Xiumei Wei, Gangqiang Zhu, Yuhong Huang,
    First-principles studies on facet-dependent photocatalytic properties of BiOI {001} surface,
    Journal of Materials Science 52 (2017) 5686-5695 ( abstract )
  621. Yun Yuan, Yuhong Huang, Fei Ma, Zongquan Zhang, Xiumei Wei,
    Effects of oxygen vacancy on the mechanical, electronic and optical properties of monoclinic BiVO4,
    Journal of Materials Science 52 (2017) 8546-8555 ( abstract )
  622. Jiangni Yun et al.,
    DFT study of the effect of BN pair doping on the electronic and optical properties of graphyne nanosheets,
    Journal of Materials Science 52 (2017) 10294-10307 ( abstract )
  623. Jiangni Yun, Yanni Zhang, Junfeng Yan, Wu Zhao, Zhiyong Zhang,
    Electronic and optical properties of β-graphyne nanotubes and their BN analogues,
    Journal of Materials Science 52 (2017) 13133-13148 ( abstract )
  624. Haiju Huang et al.,
    Enhancing persistent luminescence and photocatalytic properties in Ti as a trap center in ZnGa2O4,
    Journal of Materials Science: Materials in Electronics 28 (2017) 1294-1300 ( abstract )
  625. Na Xu, Guang Pu, Lei Meng,
    Influence of low-temperature heat treatment on electronic properties in Cu2ZnSn(S,Se)4/CdS solar cells,
    Journal of Materials Science: Materials in Electronics 28 (2017) 4744-4749 ( abstract )
  626. Yuan Xu, Benkang Chang, Liang Chen, Xinlong Chen, Yunsheng Qian,
    Comparison of GaAs photocathode grown by MOCVD and MBE: a first-principle and experimental research,
    Journal of Materials Science: Materials in Electronics 28 (2017) 7429-7436 ( abstract )
  627. Yulong Kang et al.,
    High pressure synthesis and thermoelectric properties of Ba-filled CoSb3 skutterudites,
    Journal of Materials Science: Materials in Electronics 28 (2017) 8771-8776 ( abstract )
  628. S.-R. G. Christopoulos et al.,
    The CiOi(SiI)2 defect in silicon: density functional theory calculations,
    Journal of Materials Science: Materials in Electronics 28 (2017) 10295-10297 ( abstract )
  629. A. Kordatos, S.-R. G. Christopoulos, N. Kelaidis, A. Chroneos,
    Defect processes in Li2ZrO3: insights from atomistic modelling,
    Journal of Materials Science: Materials in Electronics 28 (2017) 11789-11793 ( abstract )
  630. Yanchun Zhou et al.,
    Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets,
    Journal of Materials Science & Technology 33 (2017) 1044-1054 ( abstract )
  631. Xiaolong Zhou, Hanxing Cao, Zhaobo Zhou, Jianchun Cao, Jie Yu,
    Structural, electrical and optical properties of InGaZnO4 and In29Sn3O48: a first-principles study,
    Journal of Computational Electronics 16 (2017) 280-286 ( abstract )
  632. Sean T. Holmes, Shi Bai, Robbie J. Iuliucci, Karl T. Mueller and Cecil Dybowski,
    Calculations of solid-state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals,
    Journal of Computational Chemistry 38 (2017) 949-956 ( abstract )
  633. Yang Chi, Sheng-Ping Guo,
    Syntheses, crystal and electronic structure of a series of quaternary rare-earth sulfides MgRE6Si2S14 (RE = Y, Ce, Pr, Nd and Sm),
    Journal of Molecular Structure 1127 (2017) 53-58 ( abstract )
  634. Lianyan Wang et al.,
    Polymorphs of acyclovir-maleic acid salt and their reversible phase transition,
    Journal of Molecular Structure 1127 (2017) 247-251 ( abstract )
  635. Wenwu Zhao et al.,
    A new non-centrosymmetry compound: Synthesis, crystal structure and electronic structure study of hydrated sodium borate Na2[BO2(OH)].H2O,
    Journal of Molecular Structure 1127 (2017) 252-256 ( abstract )
  636. J. Nowicka-Scheibe, A. Pawlukojc, L. Sobczyk, J. Janski,
    On 2:1 melamine – Squaric acid dihydrate complex: The structure and vibrational spectra,
    Journal of Molecular Structure 1127 (2017) 590-596 ( abstract )
  637. Ying Guo, Xingqiang Zhao, Qingqing Liu,
    Dispersion-corrected DFT study on the structural transformations and absorption properties of crystalline 3'-Amino-3'-deoxyadenosine,
    Journal of Molecular Structure 1128 (2017) 151-161 ( abstract )
  638. Rafael Arcos-Ramos et al.,
    3-Substituted-7-(diethylamino)coumarins as molecular scaffolds for the bottom-up self-assembly of solids with extensive π-stacking,
    Journal of Molecular Structure 1130 (2017) 914-921 ( abstract )
  639. Huicheng Li, Dongfang Niu, Deying Liu, Wenjiao Huang, Xinsheng Zhang,
    Understanding the enhanced photoelectrochemical activity of Ta doped hematite,
    Journal of Molecular Structure 1139 (2017) 104-110 ( abstract )
  640. Tongguang Sun et al.,
    Growth, structure, optical and thermal properties of three new organic–inorganic hybrid crystals: (C2H7N4S)3BiCl6.H2O, (C2H7N4S)2BiBr5, and (C2H5N4S)2BiI5,
    Polyhedron 127 (2017) 478-488 ( abstract )
  641. Vasantha Gowda et al.,
    Structural insights into the polymorphism of bismuth(III) di-n-butyldithiocarbamate by X-ray diffraction, solid-state (13C/15N) CP-MAS NMR and DFT calculations,
    Polyhedron 129 (2017) 123-132 ( abstract )
  642. Kaibin Chu, Yu-Hua Zhou, Jun-Ling Song, Chi Zhang,
    An ABX3 organic–inorganic perovskite-type material with the formula (C5N2H9)CdCl3: Application for detection of volatile organic solvent molecules,
    Polyhedron 131 (2017) 22-26 ( abstract )
  643. YaHui Liu, XiaoYu Chong, YeHua Jiang, Rong Zhou, Jing Feng,
    Mechanical properties and electronic structures of Fe-Al intermetallic,
    Physica B: Condensed Matter 506 (2017) 1-11 ( abstract )
  644. Noorhana Yahya et al.,
    The effect of saturation magnetization of nanocatalyst and oscillating magnetic field for green urea synthesis,
    Physica B: Condensed Matter 507 (2017) 95-106 ( abstract )
  645. Ma Lishi, Duan Yonghua, Li Runyue,
    Structural, elastic and electronic properties of C14-type Al2M (M=Mg, Ca, Sr and Ba) Laves phases,
    Physica B: Condensed Matter 507 (2017) 147-155 ( abstract )
  646. Li-Bin Shi et al.,
    First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure,
    Physica B: Condensed Matter 510 (2017) 13-21 ( abstract )
  647. Zuozhong Liang et al.,
    Structural, mechanical and thermodynamic properties of ZrO2 polymorphs by first-principles calculation,
    Physica B: Condensed Matter 511 (2017) 10-19 ( abstract )
  648. Renhui Zhang, Senlin Leng, Yingchang Yang, Wei Shi, Zhibin Lu,
    Atomistic simulation of the mechanical properties of β-SiC based on the first-principles,
    Physica B: Condensed Matter 512 (2017) 1-5 ( abstract )
  649. Haibo Xiao, Linfang Xu, Ruilong Wang, Changping Yang,
    Interstitial copper defect induced reconstruction of a new “CuO4” quadrilateral in CaCu3Ti4O12: A first-principles study,
    Physica B: Condensed Matter 520 (2017) 123-127 ( abstract )
  650. Cong Fan et al.,
    Phase stability and incompressibility of tungsten boride (WB) researched by in-situ high pressure x-ray diffraction,
    Physica B: Condensed Matter 521 (2017) 6-12 ( abstract )
  651. Z. Souadia, A. Bouhemadou, R. Khenata, Y. Al-Douri,
    Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study,
    Physica B: Condensed Matter 521 (2017) 204-214 ( abstract )
  652. Bin Zhao, Junqin Zhang, Huihui Ma, Qun Wei, Yintang Yang,
    Structure, electronic and mechanical properties of Ga1−xBxP alloys,
    Physica B: Condensed Matter 521 (2017) 295-304 ( abstract )
  653. Haichuan Chena, Wenyan Tian,
    First-principles investigation of the physical properties of cubic and orthorhombic phase Na3UO4,
    Physica B: Condensed Matter 524 (2017) 144-148 ( abstract )
  654. Jose A. Alarco, Peter C. Talbot, Ian D.R. Mackinnon,
    Phonon dispersion models for MgB2 with application of pressure,
    Physica C: Superconductivity and its Applications 536 (2017) 11-17 ( abstract )
  655. Wei Zhang, Jiu-Ren Yin, Xian-Qiong Tang, Ping Zhang, Yan-Huai Ding,
    Density functional theory studies on the structural and physical properties of Cu-doped anatase TiO2(101) surface,
    Physica E: Low-dimensional Systems and Nanostructures 85 (2017) 259-263 ( abstract )
  656. Shuai Liu et al.,
    Tunable electronic behavior in 3d transition metal doped 2H-WSe2,
    Physica E: Low-dimensional Systems and Nanostructures 87 (2017) 295-300 ( abstract )
  657. Xue-ke Wu, Wei-qi Huang, Zhong-mei Huang, Yan-lin Tang,
    Indirect to direct gap transition in low-dimensional nanostructures of Silicon and Germanium,
    Physica E: Low-dimensional Systems and Nanostructures 90 (2017) 24-27 ( abstract )
  658. Deepa Sharma, Neena Jaggi,
    Co-doping as a tool for tuning the optical properties of singlewalled carbon nanotubes: A first principles study,
    Physica E: Low-dimensional Systems and Nanostructures 91 (2017) 93-100 ( abstract )
  659. Baichuan Lu et al.,
    Generated photocatalytic performance of h-BN sheet by coupling with reduced graphene oxide/fluorid: A DFT study,
    Physica E: Low-dimensional Systems and Nanostructures 93 (2017) 46-53 ( abstract )
  660. Jian Li, Xiuxun Han, Jiajia Li, Yun Zhao and Changzeng Fan,
    Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation,
    physica status solidi (b) 254 (2017) 1600608 ( abstract )
  661. Chol So et al.,
    A computational study of monolayer hexagonal WTe2 to metal interfaces,
    physica status solidi (b) 254 (2017) 1600837 ( abstract )
  662. M. A. Ali, M. A. Hadi, M. M. Hossain, S. H. Naqib and A. K. M. A. Islam,
    Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB,
    physica status solidi (b) 254 (2017) 1700010 ( abstract )
  663. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Xiao-Hong Li and Guang-Fu Ji,
    Electronic, elastic, lattice dynamic and thermal conductivity properties of Na3OBr via first principles,
    physica status solidi (b) 254 (2017) 1700089 ( abstract )
  664. Peng Chenliang, Min Fanfei, Liu Lingyun andChen Jun,
    The adsorption of CaOH+ on (001) basal and (010) edge surface of Na-montmorillonite: a DFT study,
    Surface and Interface Analysis 49 (2017) 267-277 ( abstract )
  665. Cai-Chao Ye, Qi An, Si-Yu Xu and Xue-Hai Ju,
    Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation,
    Surface and Interface Analysis 49 (2017) 441-449 ( abstract )
  666. Yuan Xu, Benkang Chang, Yunsheng Qian, Xiaohua Yu, Youtang Gao,
    Effect of recaesiation on AlGaAs photocathode: Ab initio calculations and experimental study,
    Optik 130 (2017) 1151-1157 ( abstract )
  667. Deepa Sharma, Neena Jaggi,
    Static refractive index engineering of a singlewalled carbon nanotube through co-doping: A theoretical study,
    Optik 131 (2017) 267-272 ( abstract )
  668. Haitao Chen, Xuefei Huang, Weigang Huang, Wanqing Wang,
    Effect of N impurity on the electronic structure and absorption spectrum of Ba2SiO4:Eu2+ phosphor,
    Optik 134 (2017) 78-87 ( abstract )
  669. Xudong Meng et al.,
    Influence of substrate temperature on structural, electrical, and optical properties of transparent conductive hydrogen and vanadium co-doped ZnO films fabricated by radiofrequency magnetron sputtering,
    Optik 145 (2017) 561-568 ( abstract )
  670. S.D. Taylor, M.C. Marcano, U. Becker,
    A first principles investigation of electron transfer between Fe(II) and U(VI) on insulating Al- vs. semiconducting Fe-oxide surfaces via the proximity effect,
    Geochimica et Cosmochimica Acta 197 (2017) 305-322 ( abstract )
  671. Hui Yin et al.,
    Distinct effects of Al3+ doping on the structure and properties of hexagonal turbostratic birnessite: A comparison with Fe3+ doping,
    Geochimica et Cosmochimica Acta 208 (2017) 268-284 ( abstract )
  672. Weiqiang Li, Kideok D. Kwon, Shilei Li, Brian L. Beard,
    Potassium isotope fractionation between K-salts and saturated aqueous solutions at room temperature: Laboratory experiments and theoretical calculations,
    Geochimica et Cosmochimica Acta 214 (2017) 1-13 ( abstract )
  673. Pei Feng et al.,
    The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study,
    Microporous and Mesoporous Materials 239 (2017) 354-362 ( abstract )
  674. Guanqun Zhang et al.,
    Single isomerization selectivity of glucose in methanol over Sn-BEC zeolite of homogenous Sn distribution,
    Microporous and Mesoporous Materials 247 (2017) 158-165 ( abstract )
  675. Ying Guo, Qingqing Liu, Xingqiang Zhao,
    Periodic density functional theory study of the high-pressure behavior of crystalline 7,2'-anhydro-β-D-arabinosylorotidine,
    Journal of Physical Organic Chemistry 30 (2017) e3590 ( abstract )
  676. Wei-wei Liu, Hong-xia Chen, Cheng-lin Liu, Rong Wang,
    Influence of nitrogen-doping concentration on the electronic structure of CuAlO2 by first-principles studies,
    Physics Letters A 381 (2017) 520-523 ( abstract )
  677. Yangzhen Liu et al.,
    Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds,
    Physics Letters A 381 (2017) 2648-2657 ( abstract )
  678. Fei Liang, Lei Kang, Zheshuai Lin, Yicheng Wu, Chuangtian Chen,
    Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures,
    Coordination Chemistry Reviews 333 (2017) 57-70 ( abstract )
  679. Hua-Nan Tong et al.,
    Crystal structure, optical properties, and theory study of a 1-D bromoplumbate stabilized by in situ generated N-alkylated DABCO cation,
    Journal of Coordination Chemistry 70 (2017) 1851-1861 ( abstract )
  680. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Xiao-Hong Li, Guang-Fu Ji,
    Theoretical study of the elasticity, ideal strength and thermal conductivity of a pure sp2 carbon,
    Diamond and Related Materials 71 (2017) 73-78 ( abstract )
  681. Chao Liu et al.,
    Superhard orthorhombic phase of B2CO compound,
    Diamond and Related Materials 73 (2017) 87-92 ( abstract )
  682. Bolong Huang, Hao Dong, Ka-Leung Wong, Lingdong Sun, Chunhua Yan,
    Interface formation energy, bonding, energy band alignment in α-NaYF4 related core shell models: For future multi-layer core shell luminescence materials,
    Journal of Rare Earths 35 (2017) 315-334 ( abstract )
  683. Stewart F. Parker,
    Assignment of the vibrational spectra of the parent polysilsesquioxane (POSS): Octahydridosilasequioxane, H8Si8O12,
    Spectrochimica Acta A 171 (2017) 222-228 ( abstract )
  684. DongFei Li et al.,
    High-pressure Raman study of Terephthalonitrile,
    Spectrochimica Acta A 173 (2017) 376-382 ( abstract )
  685. Francisco Colmenero, Laura J. Bonales, Joaquin Cobos, Vicente Timon,
    Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations,
    Spectrochimica Acta A 174 (2017) 245-253 ( abstract )
  686. Tingting Pan et al.,
    Terahertz spectra of l-phenylalanine and its monohydrate,
    Spectrochimica Acta A 178 (2017) 19-23 ( abstract )
  687. Shradhanjali Sahoo et al.,
    Vibrational spectroscopic and computational studies on diisopropylammonium bromide,
    Spectrochimica Acta A 184 (2017) 211-219 ( abstract )
  688. Jian Wang et al.,
    In-situ studies on the micro-structure evolution of A2W2O7 (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory,
    Spectrochimica Acta A 185 (2017) 188-196 ( abstract )
  689. Tsuyoshi Maeda, Chiyuan Zhao, Takahiro Wada,
    Crystallographic, optical, and electronic properties of (Cu,Li)InS2 system,
    Thin Solid Films 633 (2017) 172-178 ( abstract )
  690. Jiangtao Du et al.,
    Half-metallic ferromagnetism in KCaNX (X = O, S, and Se) quaternary Heusler compounds: A first-principles study,
    Superlattices and Microstructures 105 (2017) 39-47 ( abstract )
  691. X.Y. Wang et al.,
    Mechanism on M (MNi, Mo, NiMo) as deep level impurity reducing the TCR of Si-rich CrSi resistive films,
    Superlattices and Microstructures 109 (2017) 217-228 ( abstract )
  692. Sara Saada, Said Lakel, Kenza Almi,
    Optical, electronic and elastic properties of ScAlN alloys in WZ and ZB phases: Prospective material for optoelectronics and solar cell applications,
    Superlattices and Microstructures 109 (2017) 915-926 ( abstract )
  693. J. Wang et al.,
    In-situ high temperature Raman spectroscopic study on the structural evolution of Na2W2O7 from the crystalline to molten states,
    Journal of Raman Spectroscopy 48 (2017) 298-304 ( abstract )
  694. M. Ya. Valakh et al.,
    Vibrational spectroscopy of orthorhombic Cu2ZnSiS4 single crystal: Low-temperature polarized Raman scattering and first principle calculations,
    Vibrational Spectroscopy 89 (2017) 81-84 ( abstract )
  695. Jiantao Zai et al.,
    Rose-like I-doped Bi2O2CO3 microspheres with enhanced visible light response: DFT calculation, synthesis and photocatalytic performance,
    Journal of Hazardous Materials 321 (2017) 464-472 ( abstract )
  696. Qian Wang et al.,
    Synthesis, structure and electronic calculation of alkali metals borate Li2Na[B5O8(OH)2],
    Inorganic Chemistry Communications 79 (2017) 104-108 ( abstract )
  697. Qian-Kun Wang, Chang-Chun Chai, Qing-Yang Fan and Yin-Tang Yang,
    Physical Properties of C-Si Alloys in C2/m Structure,
    Communications in Theoretical Physics 68 (2017) 259-268 ( abstract )
  698. Meng-Jiang Xing, Xiao-Zhen Li, Shao-Jun Yu and Fu-Yan Wang,
    Mechanical Anisotropic and Electronic Properties of Amm2-carbon under Pressure,
    Communications in Theoretical Physics 68 (2017) 395-404 ( abstract )
  699. Xian-Qing Li et al.,
    Simple and rapid mercury ion selective electrode based on 1-undecanethiol assembled Au substrate and its recognition mechanism,
    Materials Science and Engineering: C 72 (2017) 26-33 ( abstract )
  700. Yuzheng Guo, John Robertson,
    Band offsets and metal contacts in monolayer black phosphorus,
    Microelectronic Engineering 178 (2017) 108-111 ( abstract )
  701. Guoqing Wang, Ping Yan, Liwa Wei, and Zilong Deng,
    The Magnetic Memory Effect of Ferromagnetic Materials in the Process of Stress-Magnetism Coupling,
    Advances in Materials Science and Engineering 2017 (2017) 1284560 ( abstract )
  702. Shengwei Li et al.,
    A Multiscale Simulation Method and Its Application to Determine the Mechanical Behavior of Heterogeneous Geomaterials,
    Advances in Materials Science and Engineering 2017 (2017) 9529602 ( abstract )
  703. Libor Kobera, Scott A.Southern, Jamie M. Frost, David L. Bryce,
    Multinuclear solid-state magnetic resonance study of oxo-bridged diniobium and quadruply-bonded dimolybdenum carboxylate clusters,
    Solid State Nuclear Magnetic Resonance 84 (2017) 20-27 ( abstract )
  704. Yue Zhang, Bryan E. G. Lucier, Victor V. Terskikh, Renlong Zheng, Yining Huang,
    Tracking the evolution and differences between guest-induced phases of Ga-MIL-53 via ultra-wideline 69/71Ga solid-state NMR spectroscopy,
    Solid State Nuclear Magnetic Resonance 84 (2017) 118-131 ( abstract )
  705. Sylvian Cadars et al.,
    Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite,
    Solid State Nuclear Magnetic Resonance 84 (2017) 182-195 ( abstract )
  706. Xiaozhou Li, Marcus A. Neumann and Jacco van de Streek,
    The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine,
    IUCrJ 4 (2017) 175-184 ( abstract )
  707. Shi-Yu Liu et al.,
    Phase stability, electronic structures, and superconductivity properties of the BaPb1−xBixO3 and Ba1−xKxBiO3 perovskites,
    Journal of the American Ceramic Society 100 (2017) 1221-1230 ( abstract )
  708. Eugenio Zapata-Solvas et al.,
    Experimental synthesis and density functional theory investigation of radiation tolerance of Zr3(Al1-xSix)C2 MAX phases,
    Journal of the American Ceramic Society 100 (2017) 1377-1387 ( abstract )
  709. XiaoYu Chong, YeHua Jiang, Rong Zhou and Jing Feng,
    Multialloying effect on thermophysical properties of Cr7C3-type carbides,
    Journal of the American Ceramic Society 100 (2017) 1588-1597 ( abstract )
  710. Bo Jiang et al.,
    Experimental and first-principles study of Ti–C–O system: Interplay of thermodynamic and structural properties,
    Journal of the American Ceramic Society 100 (2017) 2253-2265 ( abstract )
  711. Eugenio Zapata-Solvas et al.,
    Synthesis and physical properties of (Zr1−x,Tix)3AlC2 MAX phases,
    Journal of the American Ceramic Society 100 (2017) 3393-3401 ( abstract )
  712. Huimin Xiang, Zhihai Feng, Zhongping Li and Yanchun Zhou,
    First-principles investigations on elevated temperature elastic and thermodynamic properties of ZrB2 and HfB2,
    Journal of the American Ceramic Society 100 (2017) 3662-3672 ( abstract )
  713. Annapureddy Siva Sesha Reddy et al.,
    Insulating characteristics of zinc niobium borate glass-ceramics,
    Journal of the American Ceramic Society 100 (2017) 4066-4080 ( abstract )
  714. Guorui Zhao et al.,
    In situ synthesis, structure, and properties of bulk nanolaminate YAl3C3 ceramic,
    Journal of the European Ceramic Society 37 (2017) 83-89 ( abstract )
  715. Jun Yang, Muhammad Shahid, Chunlei Wan, Feng Jing, Wei Pan,
    Anisotropy in elasticity, sound velocities and minimum thermal conductivity of zirconia from first-principles calculations,
    Journal of the European Ceramic Society 37 (2017) 689-695 ( abstract )
  716. Huimin Xiang, Zhihai Feng, Zhongping Li, Yanchun Zhou,
    Crystal structure, mechanical and thermal properties of Yb4Al2O9: A combination of experimental and theoretical investigations,
    Journal of the European Ceramic Society 37 (2017) 2491-2499 ( abstract )
  717. Yanfeng Wang et al.,
    Experimental and theoretical analysis of H and Ti co-doped ZnO transparent conductive films,
    Ceramics International 43 (2017) 5396-5402 ( abstract )
  718. Duan Yonghua, Ma Lishi, Li Ping, Cao Yong,
    First-principles calculations of electronic structures and optical, phononic, and thermodynamic properties of monoclinic α-spodumene,
    Ceramics International 43 (2017) 6312-6321 ( abstract )
  719. Xuhong An et al.,
    Pressure-induced insulator-semiconductor transition in bilayer hexagonal boron nitride,
    Ceramics International 43 (2017) 6626-6630 ( abstract )
  720. Yayoi Fujimoto, Eiji Nakamachi, Yusuke Morita,
    Biocompatible Aurivillius-like layered ferroelectric BaIn2Ta2O9,
    Ceramics International 43 (2017) 7278-7281 ( abstract )
  721. Jian Yang et al.,
    First-principles calculations on structural energetics of Cu-Ti binary system intermetallic compounds in Ag-Cu-Ti and Cu-Ni-Ti active filler metals,
    Ceramics International 43 (2017) 7751-7761 ( abstract )
  722. Yong Pan, Bingcheng Zhou,
    ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties,
    Ceramics International 43 (2017) 8763-8768 ( abstract )
  723. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Xiao-Hong Li, Guang-Fu Ji,
    Vibrational and dielectric properties and ideal strength of Si2N2O ceramic from first principles,
    Ceramics International 43 (2017) 10006-10012 ( abstract )
  724. Andrey A. Petrov et al.,
    Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics,
    Ceramics International 43 (2017) 10861-10865 ( abstract )
  725. Weimin Yang et al.,
    Reducing Pb concentration in α-CsPbI3 based perovskite solar cell materials via alkaline-earth metal doping: A DFT computational study,
    Ceramics International 43 (2017) 13101-13112 ( abstract )
  726. Junhui Zhang, Yonghua Duan, Chengxiu Li,
    A first-principles investigation of structural properties, electronic structures and optical properties of β- and γ-LiAl(SiO3)2,
    Ceramics International 43 (2017) 13948-13955 ( abstract )
  727. Wei Sun, Fuzhi Dai, Huimin Xiang, Jiachen Liu, Yanchun Zhou,
    Y2B3C2: A strain-stiffening ceramic for ultra-high temperature applications,
    Ceramics International 43 (2017) 14031-14036 ( abstract )
  728. Ioannis Papadimitriou, Claire Utton & Panos Tsakiropoulos,
    The impact of Ti and temperature on the stability of Nb5Si3 phases: a first-principles study,
    Science and Technology of Advanced Materials 18 (2017) 467-479 ( abstract )
  729. He Lin, Jian-Fu Chen, Shun-Guan Zhu, Hong-Zhen Li & Yong Huang,
    Synthesis, Characterization, Detonation Performance, and DFT Calculation of HMX/PNO Cocrystal Explosive,
    Journal of Energetic Materials 35 (2017) 95-108 ( abstract )
  730. Ya Ling Li et al.,
    Preparation of Nickel-Cobalt Layered Double Hydroxides for the Battery-like Electrodes in Rotor–Stator Reactor,
    International Journal of Electrochemical Science 12 (2017) 3432-3442 ( abstract )
  731. L. Bayarjargal et al.,
    Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures,
    High Pressure Research 37 (2017) 147-158 ( abstract )
  732. N. Biedermann, B. Winkler, S. Speziale, H. J. Reichmann & M. Koch-Muller,
    Single-crystal elasticity of SrCO3 by Brillouin spectroscopy,
    High Pressure Research 37 (2017) 181-192 ( abstract )
  733. Zhaohui Luan, Dan Sun, Changlong Tan, Xiaohua Tian & Yuewu Huang,
    First-principles calculations of electronic structure and optical properties of Be-doped ZnO monolayer,
    Integrated Ferroelectrics 179 (2017) 84-94 ( abstract )
  734. Jiaqiang Xu, Zhenggang Xue, Nan Qin, Zhixuan Cheng, Qun Xiang,
    The crystal facet-dependent gas sensing properties of ZnO nanosheets: Experimental and computational study,
    Sensors and Actuators B: Chemical 242 (2017) 148-157 ( abstract )
  735. George Chimowa et al.,
    Improving methane gas sensing properties of multi-walled carbon nanotubes by vanadium oxide filling,
    Sensors and Actuators B: Chemical 247 (2017) 11-18 ( abstract )
  736. Wen-Hwa Chen, Ching-Feng Yu, Hsien-Chie Cheng,
    Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al,
    Solid State Sciences 68 (2017) 10-18 ( abstract )
  737. A.Bedjaoui et al.,
    Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS4,
    Solid State Sciences 70 (2017) 21-35 ( abstract )
  738. Md. Lokman Ali and Md. Zahidur Rahaman,
    Variation of the Physical Properties of Four Transition Metal Oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) Under Pressure: An Ab Initio Study,
    Journal of Advanced Physics 6 (2017) 197-205 ( abstract )
  739. Md. Zahidur Rahaman and Md. Atikur Rahman,
    Superconductivity at ∼0.049 K in Laves Phase HfZn2 Predicted by First Principles,
    Journal of Advanced Physics 6 (2017) 294-296 ( abstract )
  740. Geoffrey Tse, Dapeng Yu,
    The First Principle Study: Structural, Electronic, Optical, Phonon and Elastic Properties in Bulk and Monolayer Molybdenum Ditelluride,
    Journal of Nanoelectronics and Optoelectronics 12 (2017) 89-99 ( abstract )
  741. H. M. Chen et al.,
    Electronic structures and optical properties of ZnO doped with Ba atoms: the first-principles calculations,
    Optoelectronics and Advanced Materials-Rapid Communications 11 (2017) 207-211 ( article )
  742. Xiao Dong, Yongyong Wang, Xueping Li, and Yingying Li,
    Investigating an intermediate-band photovoltaic material based on scandium-hyperdoped silicon through first-principles calculations,
    Optics Express 25 (2017) A602-A611 ( abstract )
  743. N. Pauly, F. Yubero, J. P. Espinos, and S. Tougaard,
    Optical properties and electronic transitions of zinc oxide, ferric oxide, cerium oxide, and samarium oxide in the ultraviolet and extreme ultraviolet,
    Applied Optics 56 (2017) 6611-6621 ( abstract )
  744. Qing-Shan Song, Hai-Tao Yu, Ying XieE, Ting-Feng Yi, Zhi-chao Xiong,
    Understanding the thermal stability and bonding characteristic of LixNi0.5Mn1.5O4 as cathode materials for lithium-ion battery from first principles,
    Ionics 23 (2017) 559-565 ( abstract )
  745. Bingwen Lu Lin et al.,
    Microstructure, bonding properties and the basis of pinning effect of in-situ NbC reinforced Co50 composite coating by plasma cladding,
    Surface and Coatings Technology 319 (2017) 155-163 ( abstract )
  746. Shangxiao Jin, Na Liu, Shuai Zhang, Dejun Li,
    The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles,
    Surface and Coatings Technology 326 (2017) 417-423 ( abstract )
  747. Huilong Dong, Lu Wang, Liujiang Zhou, Tingjun Hou, Youyong Li,
    Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants,
    Carbon 113 (2017) 114-121 ( abstract )
  748. Valentina Cantatore, Itai Panas,
    Towards multifunctional coating in the boron-doped graphene/copper system,
    Carbon 115 (2017) 375-379 ( abstract )
  749. Yunqing Tang, Haiying Yang, Ping Yang,
    Investigation on the contact between graphdiyne and Cu (111) surface,
    Carbon 117 (2017) 246-251 ( abstract )
  750. Baptiste Farbos et al.,
    A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite,
    Carbon 120 (2017) 111-120 ( abstract )
  751. Mikaela Lindgren, Christine Geers, Itai Panas,
    Possible origin and roles of nano-porosity in ZrO2 scales for hydrogen pick-up in Zr alloys,
    Journal of Nuclear Materials 492 (2017) 22-31 ( abstract )
  752. M.L. Jackson, P.A. Burr and R.W. Grimes,
    Defect processes in Be12X (X = Ti, Mo, V, W),
    Nuclear Fusion 57 (2017) 086049 ( abstract )
  753. Fatma A. El-Samahy et al.,
    Synthesis and pharmacological evaluation of a novel series of cyclopentenone derivatives,
    Journal of Chemical Research 41 (2017) 50-56 ( abstract )
  754. T. J. Ma et al.,
    Studies of the interfacial structure of a linear friction welded Fe/Ni joint: First principles calculation and TEM validation,
    Materials Characterization 129 (2017) 60-66 ( abstract )
  755. Hiromi Nakano, Shohei Furuya, Motohiro Yuasa, Tohru S. Suzuki, Hitoshi Ohsato,
    Fabrication and anisotropic electronic property for oriented Li1+x−yNb1−x−3yTix+4yO3 solid solution by slip casting in a high magnetic field,
    Advanced Powder Technology 28 (2017) 2372-2379 ( abstract )
  756. Shuai Liu, Dong Xiang, Ying Xu, Zhe Sun, Yan Cao,
    Relationship between electronic properties of Fe3O4 substituted by Ca and Ba and their reactivity in chemical looping process: A first-principles study,
    Applied Energy 202 (2017) 550-557 ( abstract )
  757. Zhi-Qi Lin et al.,
    Denitrification in an integrated bioelectro-photocatalytic system,
    Water Research 109 (2017) 88-93 ( abstract )
  758. Hongru Feng,
    In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface,
    Water Research 114 (2017) 144-150 ( abstract )
  759. Swagat S. Rath, Subhashree Singh, Danda S. Rao, Binod B. Nayak, Barada K. Mishra,
    Adsorption of heavy metals on a complex Al-Si-O bearing mineral system: Insights from theory and experiments,
    Separation and Purification Technology 186 (2017) 28-38 ( abstract )
  760. A. L. Smith et al.,
    Thermodynamic assessment of the Na-O and Na-U-O systems: Margin to the safe operation of SFRs,
    The Journal of Chemical Thermodynamics 114 (2017) 93-115 ( abstract )
  761. Md. Ibrahim Kholil, Md. Shahinur Islam, Md. Atikur Rahman,
    Ab-initio study of C15-type Laves phase superconductor LaRu2,
    Cogent Physics 4 (2017) 1360461 ( abstract )
  762. Yong Pan, Yuanhua Lin,
    Influence of Re Concentration on the Mechanical Properties of Tungsten Borides from First-Principles Calculations,
    JOM 69 (2017) 2009-2013 ( abstract )
  763. Sergey V. Bondarchuk,
    Impact sensitivity of crystalline phenyl diazonium salts: A first-principles study of solid-state properties determining the phenomenon,
    International Journal of Quantum Chemistry 117 (2017) e25430 ( abstract )
  764. Mohd Asyadi Azam et al.,
    Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study,
    Journal of Molecular Graphics and Modelling 75 (2017) 85-93 ( abstract )
  765. Aijaz Rasool Chaudhry et al.,
    Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives,
    Journal of Molecular Graphics and Modelling 75 (2017) 355-364 ( abstract )
  766. A.D. Fortes, I.G. Wood, K.A. Hudson-Edwards, M.J. Gutmann,
    Partitioning of Co2+ and Mn2+ into meridianiite (MgSO4.11H2O): Ternary solubility diagrams at 270 K; cation site distribution determined by single-crystal time-of-flight neutron diffraction and density functional theory,
    Fluid Phase Equilibria 437 (2017) 1-13 ( abstract )
  767. Yuan Si et al.,
    Tuning the near-gap electronic structure of Cu2O by anion–cation co-doping for enhanced solar energy conversion,
    Modern Physics Letters B 31 (2017) 1650429 ( abstract )
  768. Yuan Hua Lin, Chuang Chuang Tong, Yong Pan, Wan Ying Li, Ambrish Singh,
    Elastic properties and electronic structure of Mo2FeB2 alloyed with Cr, Ni and Mn by first-principles calculations,
    Modern Physics Letters B 31 (2017) 1750138 ( abstract )
  769. Ling Ding, Wen-Hui Fan, Xu Chen, Ze-You Chen, Chao Song,
    Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid,
    Modern Physics Letters B 31 (2017) 1750149 ( abstract )
  770. Xiao-Xiao Sun, Cong Li, Qing-Yu Hou, Yue Zhang,
    Phase transition and electronic properties of SbI3: First-principles calculations,
    Modern Physics Letters B 31 (2017) 1750200 ( abstract )
  771. Ruike Yang, Chuanshuai Zhu, Qun Wei and Zheng Du,
    Phase stability, mechanical and optoelectronic properties of two novel phases of AlN,
    Modern Physics Letters B 31 (2017) 1750201 ( abstract )
  772. Lei Zhang, Yi Xu, Xinggang Li,
    First-principles study of intermetallic compounds In CrMnFeCoNiZr system high-entropy alloy,
    Modern Physics Letters B 31 (2017) 1744007 ( abstract )
  773. Yan Wan et al.,
    Luminescent properties and first-principles calculations of (Cr,Ca):YAG crystals,
    Modern Physics Letters B 31 (2017) 1744070 ( abstract )
  774. Jiao Wu et al.,
    Electronic and optical properties of Cr-, B-doped, and (Cr, B)-codoped SrTiO3,
    International Journal of Modern Physics B 31 (2017) 1750064 ( abstract )
  775. Chaoyan Zhang, Hua Hou, Yuhong Zhao, Xiaomin Yang, Yaqiong Guo,
    First-principles study on structural, elastic and thermal properties of γ-TiAl and α2-Ti3Al phases in TiAl-based alloy under high pressure,
    International Journal of Modern Physics B 31 (2017) 1750079 ( abstract )
  776. Yu Diao, Lei Liu, Sihao Xia and Yike Kong,
    Differences in optoelectronic properties between H-saturated and unsaturated GaN nanowires with DFT method,
    International Journal of Modern Physics B 31 (2017) 1750084 ( abstract )
  777. A. Benmakhlouf et al.,
    Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds,
    International Journal of Modern Physics B 31 (2017) 1750086 ( abstract )
  778. Yong Pan, Song Chen, Yuanhua Lin,
    Vacancy-induced elastic properties and hardness of CrB4: A DFT calculation,
    International Journal of Modern Physics B 31 (2017) 1750096 ( abstract )
  779. M. A. Alam, M. A. K. Zilani, F. Parvin, M. A. Hadi,
    Physical properties of ternary silicide superconductors Li2XSi3 (X = Rh, Os): An ab initio study,
    International Journal of Modern Physics B 31 (2017) 1750135 ( abstract )
  780. Y. F. Li et al.,
    Mechanical and thermodynamic properties of intermetallic compounds in the Ni–Ti system,
    International Journal of Modern Physics B 31 (2017) 1750161 ( abstract )
  781. Lifang Xu, Wei Bu,
    Mechanical and thermodynamic properties of AlX (X = N, P, As) compounds,
    International Journal of Modern Physics B 31 (2017) 1750167 ( abstract )
  782. Shu-Long Li, Ya-Lin Li, Yan-Jing Li, Pei Gong, Xiao-Yong Fang,
    Different roles of carbon and silicon vacancies in silicon carbide bulks and nanowires,
    International Journal of Modern Physics B 31 (2017) 1750173 ( abstract )
  783. Ying Guo, Yongcun Ding, Qingqing Liu, Xiangqiang Zhao,
    DFT study of the structural and electronic properties of crystalline 2-benzylidene-1-indanone under different hydrostatic pressures,
    International Journal of Modern Physics C 28 (2017) 1750072 ( abstract )
  784. Xiaonan Liu, Gang He, Jinshan Li, Guangfu Yin,
    The Synthesis and Mechanism of (001)-Orientated Hematite Nano Rings: A Combined Theoretical and Experimental Investigation,
    NANO 12 (2017) 1750111 ( abstract )
  785. Hironori Nishihara, Tsuyoshi Maeda, Akio Shigemi and Takahiro Wada,
    First-principles study of defect formation in the photovoltaic semiconductors Cu2GeS3 and Cu2ZnGeS4 for comparison with Cu2SnS3, Cu2ZnSnS4, and CuInSe2,
    Japanese Journal of Applied Physics 56 (2017) 04CS08 ( abstract )
  786. Tsuyoshi Maeda, Ying Yu, Qing Chen, Kenta Ueda and Takahiro Wada,
    Crystallographic and optical properties and band diagrams of CuGaS2 and CuGa5S8 phases in Cu-poor Cu2S–Ga2S3 pseudo-binary system,
    Japanese Journal of Applied Physics 56 (2017) 04CS12 ( abstract )
  787. Mikhail G. Brik et al.,
    Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids,
    Japanese Journal of Applied Physics 56 (2017) 05FA02 ( abstract )
  788. Hubert Valencia, Yoshihiro Kangawa and Koichi Kakimoto,
    Ab initio model for GaAs1−xNx chemical beam epitaxy using GaAs(100) surface stability over As2, H2, and N2,
    Japanese Journal of Applied Physics 56 (2017) 060306 ( abstract )
  789. Yanzhou Sun et al.,
    First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal,
    Journal of the Physical Society of Japan 86 (2017) 044401 ( abstract )
  790. GuangMao Li, Kui Wu, Qiong Liu, ZhiHua Yang, ShiLie Pan,
    Na2ZnSn2S6: A mixed-metal thiostannate with large second-harmonic generation response activated by penta-tetrahedral [ZnSn4S14]10− clusters,
    Science China Technological Sciences 60 (2017) 1465-1472 ( abstract )
  791. Peng-Xian Lu and Rui-Xia Zhao,
    Electronic Structure and Thermoelectric Power Factor of NaxCoO2 from First-Principles Calculation,
    Chinese Physics Letters 34 (2017) 037101 ( abstract )
  792. Quan Zhang et al.,
    Stability, elastic anisotropy, and electronic properties of Ca2C3,
    Chinese Physics B 26 (2017) 066201 ( abstract )
  793. Chao-Jia Lv et al.,
    Structural, elastic, and vibrational properties of phase H: A first-principles simulation,
    Chinese Physics B 26 (2017) 067401 ( abstract )
  794. Qianqian Lv et al.,
    Crystal structures and electronic properties of solid fluorine under high pressure,
    Chinese Physics B 26 (2017) 076103 ( abstract )
  795. Jinping Li, Songhe Meng, Liyuan Qin and Hantao Lu,
    Optical properties of anatase and rutile TiO2 studied by GGA + U,
    Chinese Physics B 26 (2017) 087101 ( abstract )
  796. Dan Huang et al.,
    Elastic properties of CaCO3 high pressure phases from first principles,
    Chinese Physics B 26 (2017) 089101 ( abstract )
  797. Xiao-Hong Li, Hong-Ling Cui and Rui-Zhou Zhang,
    Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB4 as a hard material,
    Chinese Physics B 26 (2017) 096201 ( abstract )
  798. Ge Zhu, Zhuo-Wei Li, Chuang Wang, Fa-Guang Zhou,
    Electronic structure and photoluminescence property of a novel white emission phosphor Na3MgZr(PO4)3:Dy3+ for warm white light emitting diodes,
    Chinese Physics B 26 (2017) 097801 ( abstract )
  799. F Parvin and S H Naqib,
    Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB: An ab-initio investigation,
    Chinese Physics B 26 (2017) 106201 ( abstract )
  800. Jun Yang, Fa-Ming Gao and Yong-Shan Liu,
    Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure,
    Chinese Physics B 26 (2017) 106202 ( abstract )
  801. Xin-Rui Wang et al.,
    Fabrication of Zn-Ti layered double hydroxide by varying cationic ratio of Ti4+ and its application as UV absorbent,
    Chinese Chemical Letters 28 (2017) 394-399 ( abstract )
  802. Ting Kong, Xiumei Wei, Gangqiang Zhu, Yuhong Huang,
    The photocatalytic mechanism of BiOI with oxygen vacancy and iodine self-doping,
    Chinese Journal of Physics 55 (2017) 331-341 ( abstract )
  803. Qingyang Fan, Changchun Chai, Qun Wei, Yintang Yang,
    Thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of β-GaN under high temperature,
    Chinese Journal of Physics 55 (2017) 400-411 ( abstract )
  804. T. Chihi et al.,
    Structural, elastic and thermodynamic properties of iron carbide Fe7C3 phases: An ab initio study,
    Chinese Journal of Physics 55 (2017) 977-988 ( abstract )
  805. Yang Zhong-Hua, Li Rong-De, Qu Ying-Dong, Zhang Qiao,
    First-principles study on the adsorption energy of Fe on the N-doped CNT bus-bar,
    Chinese Journal of Physics 55 (2017) 1162-1169 ( abstract )
  806. Tariq Mahmood et al.,
    Elastic, electronic and optical properties of anatase TiO2 under pressure: A DFT approach,
    Chinese Journal of Physics 55 (2017) 1252-1263 ( abstract )
  807. L. Zhang, Y.C. Gao,
    Electronic structures, magnetic properties and half-metallicity in the Heusler alloy Hf2VAl,
    Chinese Journal of Physics 55 (2017) 1466-1472 ( abstract )
  808. Md. Zahidur Rahaman, Md. Atikur Rahman, Md. Abdur Razzaque Sarker,
    Prediction of a new transition metal oxide MgRhO3 with SrTiO3-type structure: Stability, structure and physical characteristics,
    Chinese Journal of Physics 55 (2017) 1489-1494 ( abstract )
  809. Rong Cheng, Lin Jian-Di, Fang Wei-Hui,
    In situ Ionothermal Synthesis and Characterization of a Novel Cuprous Halide Complex,
    Chinese Journal of Structural Chemistry 36 (2017) 689-695 ( abstract )
  810. Song Yan-Yong, Li Guo-Xia, Lang Jun-Yu, Wang Xiao-Jing,
    Eu Ions Site-selective Doping and Nonstoichiometric Chemistry of NaTaO3 in Na-rich Environment,
    Chinese Journal of Structural Chemistry 36 (2017) 856-862 ( abstract )
  811. Wang Cheng-Long, Liu Guang-Hua, Chen Ying, Mo Guang,
    Structural Stability and Electronic Properties of the I41/amd Vanadium Dioxide,
    Chinese Journal of Structural Chemistry 36 (2017) 1055-1062 ( abstract )
  812. Li Liu, Maohai Lin, Zhongbo Liu, Honggang Sun, Xian Zhao,
    Density functional theory study of CO2 and H2O adsorption on a monoclinic WO3(002) surface,
    Chemical Research in Chinese Universities 33 (2017) 255-260 ( abstract )
  813. Kaushik Joshi, Santanu Chaudhuri,
    Observation of deflagration wave in energetic materials using reactive molecular dynamics,
    Combustion and Flame 184 (2017) 20-29 ( abstract )
  814. Haibo Zhao, Yongliang Zhang, Yijie Wei, Jinfa Gui,
    Understanding CuO-support interaction in Cu-based oxygen carriers at a microcosmic level,
    Proceedings of the Combustion Institute 36 (2017) 4069-4077 ( abstract )
  815. Chuan-Shu He, Li Gong, Jie Zhang, Pan-Pan He, Yang Mu,
    Highly selective hydrogenation of CO2 into formic acid on a nano-Ni catalyst at ambient temperature: Process, mechanisms and catalyst stability,
    Journal of CO2 Utilization 19 (2017) 157-164 ( abstract )
  816. P. Ma, J.-Ch. Jiang, Sh.-G. Zhu,
    Synthesis, XRD and DFT studies of a novel cocrystal energetic perchlorate amine salt: Methylamine triethylenediamine triperchlorate,
    Combustion, Explosion, and Shock Waves 53 (2017) 319-328 ( abstract )
  817. Mark Danovich, Igor L. Aleiner, Neil D. Drummond, Vladimir I. Fal’ko,
    Fast Relaxation of Photo-Excited Carriers in 2-D Transition Metal Dichalcogenides,
    IEEE Journal of Selected Topics in Quantum Electronics 23 (2017) 1-5 ( abstract )
  818. Qun Yang et al.,
    AlN/BP Heterostructure Photocatalyst for Water Splitting,
    IEEE Electron Device Letters 38 (2017) 145-148 ( abstract )
  819. Jie Yang et al.,
    Nanosphere of Pb-modified bismuth-based borate photocatalysts,
    IET Micro & Nano Letters 12 (2017) 430-434 ( abstract )
  820. G Y Zhang, C M Liu and G L Fang,
    First-principles studies of the influences mechanism of Y, Hf elements on the high temperature oxidation of γ-TiAl alloys,
    IOP Conference Series: Materials Science and Engineering 167 (2017) 012049 ( abstract )
  821. Sam Coates, Abdullah Al-Mahboob, Ronan McGrath and Hem Raj Sharma,
    Preparation dependent surface structure of NiAl(100),
    Journal of Physics: Conference Series 809 (2017) 012016 ( abstract )
  822. C. Z. Chen, N. Y. Wen, H. J. Chen, Y. Li, C. B. Cai,
    Enhanced Conductivity and High Thermal Stability of W-Doped SnO2 Based on First-Principle Calculations,
    Brazilian Journal of Physics 47 (2017) 26-33 ( abstract )
  823. Cheng-Lu Jiang, Qi-Jun Liu, Zheng-Tang Liu,
    First-Principles Study of Pressure-Induced Phase Transition in CuGaO2,
    Brazilian Journal of Physics 47 (2017) 42-45 ( abstract )
  824. A. K. M. Farid Ul Islam, M. A. Helal, M. N. H. Liton, M. Kamruzzaman, H. M. Tariqul Islam,
    First principles study of electronic structure dependent optical properties of oxychalcogenides BiOCuCh (Ch = S, Se, Te),
    Indian Journal of Physics 91 (2017) 403-412 ( abstract )
  825. V. Kumar, Bhanu P. Singh, Satish Chandra,
    Optical, elastic and thermal properties of ZB-AlN semiconductor from first-principle calculations,
    Indian Journal of Physics 91 (2017) 445-451 ( abstract )
  826. Golovanova V.V., Nazarchuk B.V., Semenov A.K., Postnyi A.V., Golovanov V.V.,
    Gas Detection in Humid Atmosphere Using In2O3- and SnO2-Based Sensors,
    Ukrainian Journal of Physics 62 (2017) 249-255 ( abstract )
  827. R. Yang, C. Zhu, Q. Wei, K. Xiao, Z. Du,
    First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure,
    Condensed Matter Physics 20 (2017) 23601 ( abstract )
  828. Mi Zhong et al.,
    Vacancy defects in delafossite СuАlO2: First-principles calculations,
    Moscow University Physics Bulletin 72 (2017) 191-195 ( abstract )
  829. Xiao Jia et al.,
    Mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO3,
    Moscow University Physics Bulletin 72 (2017) 358-363 ( abstract )
  830. Xiao-feng Niu, Zhi-wei Huang, Lei Hu, Han Wang, Bao-jian Wang,
    Elasticity under pressure and thermal property of Mg2La from first-principles calculations,
    Journal of Central South University 24 (2017) 1713-1719 ( abstract )
  831. D. Scott Stewart, Santanu Chaudhuri, Kaushik Joshi, and Kibaek Lee,
    Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX,
    AIP Conference Proceedings 1793 (2017) 070010 ( abstract )
  832. Iskander G. Batyrev,
    Modeling of the pressure induced formation of a random network of a mixture of N2 and CO crystals,
    AIP Conference Proceedings 1793 (2017) 070013 ( abstract )
  833. Nurul Athirah Abd Razak, Noriza Ahmad Zabidi, and Ahmad Nazrul Rosli,
    A first principle study of band structure of tetragonal barium titanate,
    AIP Conference Proceedings 1875 (2017) 020017 ( abstract )
  834. Christine Geers, Vedad Babic, Lars-Gunnar Johansson, Itai Panas,
    Surface Reaction and Transport in Oxides Formed on FeCrAl Alloys in High Temperature Nitridation Environments,
    In: TMS 2017 146th Annual Meeting & Exhibition Supplemental Proceedings (2017) 387-392 ( abstract )
  835. Qun Yang, Chunjian Tan, Huaiyu Ye, Xianping Chen, Guoqi Zhang,
    The intriguing electronic and optical properties modulation in blue phosphorene/g-III-nitrides heterostructures,
    In: EuroSimE (2017) 1-5 ( abstract )
  836. Barbara Szpunar, Linu Malakkal, Ericmoore Jossou, Jerzy A. Szpunar,
    First Principles Investigations of Alternative Nuclear Fuels,
    Energy Materials 2017 (2017) 367-376 ( abstract )
  837. Zhuang Ma, Jiayi Zheng, Song Wang, Lihong Gao,
    First-principles calculations of crystal structure, electronic structure and optical properties of RETaO4 (RE= Y, La, Sm, Eu, Dy, Er),
    Proc. SPIE 10339 (2017) 103390D ( abstract )

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