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. C. Liu et al.,
    Topologically frustrated ionisation in a water-ammonia ice mixture,
    Nature Communications 8 (2017) 1065 ( abstract )
  8. Valentina Erastova, Matteo T. Degiacomi, Donald G. Fraser & H. Chris Greenwell,
    Mineral surface chemistry control for origin of prebiotic peptides,
    Nature Communications 8 (2017) 2033 ( abstract )
  9. Sebastian E. Ahnert, William P. Grant & Chris J. Pickard,
    Revealing and exploiting hierarchical material structure through complex atomic networks,
    NPJ Computational Materials 3 (2017) 35 ( abstract )
  10. Chris Ablitt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi & Nicholas C. Bristowe,
    The origin of uniaxial negative thermal expansion in layered perovskites,
    NPJ Computational Materials 3 (2017) 44 ( abstract )
  11. 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 )
  12. 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 )
  13. 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 )
  14. 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 )
  15. 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 )
  16. Yuehua Dai et al.,
    The study about the resistive switching based on graphene/NiO interfaces,
    AIP Advances 7 (2017) 085308 ( abstract )
  17. Li Zhang et al.,
    First-principle study on the electronic structure and optical property of new diluted magnetic semiconductor (Y0.75Sr0.25) (Cu0.75Mn0.25)SO,
    AIP Advances 7 (2017) 115021 ( abstract )
  18. Tingting Liu et al.,
    A first-principles study of gas molecule adsorption on borophene,
    AIP Advances 7 (2017) 25007 ( abstract )
  19. Hongfei Li and John Robertson,
    Yttrium passivation of defects in GeO2 and GeO2/Ge interfaces,
    Applied Physics Letters 110 (2017) 032903 ( abstract )
  20. 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 )
  21. H. Li and J. Robertson,
    Germanium oxidation occurs by diffusion of oxygen network interstitials,
    Applied Physics Letters 110 (2017) 222902 ( abstract )
  22. Weishan Yan et al.,
    Optically induced reversible wettability transition on single crystal lithium niobate surfaces,
    Applied Physics Letters 111 (2017) 091603 ( abstract )
  23. 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 )
  24. 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 )
  25. 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 )
  26. 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 )
  27. 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 )
  28. Kun Luo et al.,
    New hexagonal boron nitride polytypes with triple-layer periodicity,
    Journal of Applied Physics 121 (2017) 165102 ( abstract )
  29. Mei Xiong et al.,
    Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes,
    Journal of Applied Physics 121 (2017) 165106 ( abstract )
  30. 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 )
  31. Haichang Lu, Yuzheng Guo, and John Robertson,
    Charge transfer doping of graphene without degrading carrier mobility,
    Journal of Applied Physics 121 (2017) 224304 ( abstract )
  32. 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 )
  33. 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 )
  34. Bjorn Wehinger, Alessandro Mirone, Michael Krisch, and Alexei Bosak,
    Full Elasticity Tensor from Thermal Diffuse Scattering,
    Physical Review Letters 118 (2017) 035502 ( abstract )
  35. Ioan B. Magdau and Graeme J. Ackland,
    Infrared Peak Splitting from Phonon Localization in Solid Hydrogen,
    Physical Review Letters 118 (2017) 145701 ( abstract )
  36. Xigui Yang et al.,
    Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods,
    Physical Review Letters 118 (2017) 245701 ( abstract )
  37. 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 )
  38. Simon P. Rittmeyer, Jorg Meyer, and Karsten Reuter,
    Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence,
    Physical Review Letters 119 (2017) 176808 ( abstract )
  39. Christian H. Loach and Graeme J. Ackland,
    Stacking Characteristics of Close Packed Materials,
    Physical Review Letters 119 (2017) 205701 ( abstract )
  40. 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 )
  41. Volker L. Deringer and Gabor Csanyi,
    Machine learning based interatomic potential for amorphous carbon,
    Physical Review B 95 (2017) 094203 ( abstract )
  42. 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 )
  43. 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 )
  44. Ning Liu et al.,
    Two-dimensional semiconducting gold,
    Physical Review B 95 (2017) 155311 ( abstract )
  45. Zhiping Lin et al.,
    Thermal conductivities in NaSnAs, NaSnP, and NaSn2As2 : Effect of double lone-pair electrons,
    Physical Review B 95 (2017) 165201 ( abstract )
  46. 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 )
  47. 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 )
  48. D. Zimmer et al.,
    Phase transition of tetragonal copper sulfide Cu2S at low temperatures,
    Physical Review B 96 (2017) 054108 ( abstract )
  49. 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 )
  50. Christophe Bellin et al.,
    Disorder-order phase transition at high pressure in ammonium fluoride,
    Physical Review B 96 (2017) 094110 ( abstract )
  51. 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 )
  52. 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 )
  53. Xu Chen, Ning Liu, Jiangang Guo, and Xiaolong Chen,
    Direct response of the spin-density wave transition and superconductivity to anion height in SrFe2As2,
    Physical Review B 96 (2017) 134519 ( abstract )
  54. Nicholas L. McDougall, Jim G. Partridge, Rebecca J. Nicholls, Salvy P. Russo, and Dougal G. McCulloch,
    Influence of point defects on the near edge structure of hexagonal boron nitride,
    Physical Review B 96 (2017) 144106 ( abstract )
  55. Gangadhar Das et al.,
    Depth-resolved chemical speciation of a W-B4C multilayer structure,
    Physical Review B 96 (2017) 155444 ( abstract )
  56. Hong-Yan Lu et al.,
    C3H2: A wide-band-gap semiconductor with strong optical absorption,
    Physical Review B 96 (2017) 165420 ( abstract )
  57. Miguel Martinez-Canales, Timur R. Galeev, Alexander I. Boldyrev, and Chris J. Pickard,
    Dirac cones in two-dimensional borane,
    Physical Review B 96 (2017) 195442 ( abstract )
  58. M. Muller, N. Neel, S. Crampin, and J. Kroger,
    Open-boundary reflection of quantum well states at Pb(111),
    Physical Review B 96 (2017) 205426 ( abstract )
  59. Hongquan Song et al.,
    Local lattice distortion in high-entropy alloys,
    Physical Review Materials 1 (2017) 023404 ( abstract )
  60. Joseph C. A. Prentice and R. J. Needs,
    Using forces to accelerate first-principles anharmonic vibrational calculations,
    Physical Review Materials 1 (2017) 023801 ( abstract )
  61. A. V. Kolobov et al.,
    Strain engineering of atomic and electronic structures of few-monolayer-thick GaN,
    Physical Review Materials 1 (2017) 024003 ( abstract )
  62. Shih-Hsuan Hung and Keith McKenna,
    First-principles prediction of the morphology of L10 FePt nanoparticles supported on Mg(Ti)O for heat-assisted magnetic recording applications,
    Physical Review Materials 1 (2017) 024405 ( abstract )
  63. Helen F. Chappell et al.,
    Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling,
    Physical Review Materials 1 (2017) 036002 ( abstract )
  64. Yuzheng Guo and John Robertson,
    Band structure, band offsets, substitutional doping, and Schottky barriers of bulk and monolayer InSe,
    Physical Review Materials 1 (2017) 044004 ( abstract )
  65. Yu Liu et al.,
    Towards diluted magnetism in TaAs,
    Physical Review Materials 1 (2017) 044203 ( abstract )
  66. E. Mehes and C. H. Patterson,
    Defects at the Si(001) / a−SiO2 interface: Analysis of structures generated with classical force fields and density functional theory,
    Physical Review Materials 1 (2017) 044602 ( abstract )
  67. Jin Yu, Lihua Qu, Edo van Veen, Mikhail I. Katsnelson, and Shengjun Yuan,
    Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties,
    Physical Review Materials 1 (2017) 045001 ( abstract )
  68. Jamie M. Wynn et al.,
    Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches,
    Physical Review Materials 1 (2017) 073001 ( abstract )
  69. 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 )
  70. 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 )
  71. D. H. Yu et al.,
    Understanding the Unusual Response to High Pressure in KBe2BO3F2,
    Scientific Reports 7 (2017) 4027 ( abstract )
  72. 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 )
  73. 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 )
  74. Md Roknuzzaman, Kostya (Ken) Ostrikov, Hongxia Wang, Aijun Du & Tuquabo Tesfamichael,
    Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations,
    Scientific Reports 7 (2017) 14025 ( abstract )
  75. Xiaotian Wang et al.,
    Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study,
    Scientific Reports 7 (2017) 16183 ( abstract )
  76. Hirotaka Katsukura, Tomohiro Miyata, Manabu Shirai, Hiroaki Matsumoto & Teruyasu Mizoguchi,
    Estimation of the molecular vibration of gases using electron microscopy,
    Scientific Reports 7 (2017) 16434 ( abstract )
  77. Hongfei Li, Yuzheng Guo & John Robertson,
    Face Dependence of Schottky Barriers Heights of Silicides and Germanides on Si and Ge,
    Scientific Reports 7 (2017) 16669 ( abstract )
  78. Hongfei Li, Yuzheng Guo & John Robertson,
    Hydrogen and the Light-Induced Bias Instability Mechanism in Amorphous Oxide Semiconductors,
    Scientific Reports 7 (2017) 16858 ( abstract )
  79. Maria Vasilopoulou et al.,
    Hydrogen and nitrogen codoping of anatase TiO2 for efficiency enhancement in organic solar cells,
    Scientific Reports 7 (2017) 17839 ( abstract )
  80. 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 )
  81. 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 )
  82. 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 )
  83. 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 )
  84. 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 )
  85. Yukun Gao & Penggang Yin,
    Origin of asymmetric broadening of Raman peak profiles in Si nanocrystals,
    Scientific Reports 7 (2017) 43602 ( abstract )
  86. Shuailing Ma et al.,
    Manganese mono-boride, an inexpensive room temperature ferromagnetic hard material,
    Scientific Reports 7 (2017) 43759 ( abstract )
  87. Chaoyu He et al.,
    Five low energy phosphorene allotropes constructed through gene segments recombination,
    Scientific Reports 7 (2017) 46431 ( abstract )
  88. Feng Liang, Yuzheng Guo, Shaocong Hou and Qimin Quan,
    Photonic-plasmonic hybrid single-molecule nanosensor measures the effect of fluorescent labels on DNA-protein dynamics,
    Science Advances 3 (2017) e1602991 ( abstract )
  89. Jun Hong Park et al.,
    Defect passivation of transition metal dichalcogenides via a charge transfer van der Waals interface,
    Science Advances 3 (2017) e1701661 ( abstract )
  90. Albert P. Bartok et al.,
    Machine learning unifies the modeling of materials and molecules,
    Science Advances 3 (2017) e1701816 ( abstract )
  91. 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 )
  92. Yi Yang et al.,
    High mechanical strength in Zn4B6O13 with an unique sodalite-cage structure,
    RSC Advances 7 (2017) 2038-2043 ( abstract )
  93. 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 )
  94. 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 )
  95. 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 )
  96. 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 )
  97. Ying Li et al.,
    Structural stability and electronic property in K2S under pressure,
    RSC Advances 7 (2017) 7424-7430 ( abstract )
  98. 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 )
  99. 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 )
  100. 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 )
  101. Weimin Yang et al.,
    Adjusting the band structure and defects of ZnO quantum dots via tin doping,
    RSC Advances 7 (2017) 11345-11354 ( abstract )
  102. 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 )
  103. 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 )
  104. 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 )
  105. 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 )
  106. 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 )
  107. Juanjuan Lu et al.,
    Experimental and ab initio studies of two UV nonlinear optical materials,
    RSC Advances 7 (2017) 20259-20265 ( abstract )
  108. Tingting Yan et al.,
    Pressure-induced phase transition in N-H...O hydrogen-bonded crystalline malonamide,
    RSC Advances 7 (2017) 22105-22111 ( abstract )
  109. 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 )
  110. 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 )
  111. 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 )
  112. 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 )
  113. 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 )
  114. 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 )
  115. 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 )
  116. Shu-Kai Yao et al.,
    Computing analysis of lattice vibrations of ice VIII,
    RSC Advances 7 (2017) 31789-31794 ( abstract )
  117. 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 )
  118. 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 )
  119. Zhen-Yu Yuan et al.,
    Computational assignments of lattice vibrations of ice Ic,
    RSC Advances 7 (2017) 36801-36806 ( abstract )
  120. 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 )
  121. Bin Zheng et al.,
    Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs),
    RSC Advances 7 (2017) 41499-41503 ( abstract )
  122. 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 )
  123. Minmin Guo et al.,
    Enhanced photoelectric performance of (2Al, S) co-doped rutile SnO2,
    RSC Advances 7 (2017) 42940-42945 ( abstract )
  124. Yong Pan, Weiming Guan and Pengyu Mao,
    Insulator-to-metal transition of lithium–sulfur battery,
    RSC Advances 7 (2017) 44326-44332 ( abstract )
  125. 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 )
  126. Ying Li et al.,
    Unexpected stable stoichiometries and superconductivity of potassium-rich sulfides,
    RSC Advances 7 (2017) 44884-44889 ( abstract )
  127. Xiaohong Tan et al.,
    A novel metal-free two-dimensional material for photocatalytic water splitting – phosphorus nitride (γ-PN),
    RSC Advances 7 (2017) 50239-50245 ( abstract )
  128. Shijie Qiu et al.,
    Synthesis and photoluminescence of Mn4+ activated ternary-alkaline fluoride K2NaGaF6 red phosphor for warm-white LED application,
    RSC Advances 7 (2017) 50396-50402 ( abstract )
  129. Chao Liu, Mingwei Chen, Julong He, Shuangshuang Yu and Tongxiang Liang,
    Superhard B2CO phases derived from carbon allotropes,
    RSC Advances 7 (2017) 52192-52199 ( abstract )
  130. Qiang Zhao, Zheng Zhang and Xiaoping Ouyang,
    Electronic structure and optical properties of CsI under high pressure: a first-principles study,
    RSC Advances 7 (2017) 52449-52455 ( abstract )
  131. Long Zhou et al.,
    Investigation of Fe2+-incorporating organic–inorganic hybrid perovskites from first principles and experiments,
    RSC Advances 7 (2017) 54586-54593 ( abstract )
  132. Yong Pan, Shuanglun Wang, Linhu Jia and Xi Zhang,
    First-principles study of a new structure and oxidation mechanism of Pt3Zr,
    RSC Advances 7 (2017) 54772-54778 ( abstract )
  133. Ikram Ziti, M. R. Britel and Chumin Wang,
    Atomic-Orbital and Plane-Wave Approaches to Ferromagnetic Properties of NixFe1-x Nanowires,
    MRS Advances 2 (2017) 507-512 ( abstract )
  134. Nicholas L. McDougall et al.,
    Theoretical and experimental investigation of point defects in cubic boron nitride,
    MRS Advances 2 (2017) 1545-1550 ( abstract )
  135. Wei Mei, Jian Sun, Yufeng Wen,
    A first-principles study of displacive β to ω transition in Ti-V alloys,
    Progress in Natural Science: Materials International 27 (2017) 703-708 ( abstract )
  136. 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 )
  137. 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 )
  138. Zamirbek Akimbekov et al.,
    Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions,
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    Increased thermal stability of activated N2 adsorbed on K-promoted Ni{110},
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  225. Zong-You Jiang and Zong-Yan Zhao,
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  228. Hongyan Liu, Qiaoyun Qin, Riguang Zhang, Lixia Ling and Baojun Wang,
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    Mechanism of C–C and C–H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study,
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    Vibrational spectra and physico-chemical properties of astrophysical analogs,
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  235. Shiyan Wang, Xilin Zhang, Yanxing Zhang, Jianjun Mao and Zongxian Yang,
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    Catalytic CO2 reduction to valuable chemicals using NiFe-based nanoclusters: a first-principles theoretical evaluation,
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  239. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert and Penny Poomani Govender,
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  240. Quan Zhang, Minhua Zhang and Tomasz Wiltowski,
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  241. Shi-quan Lin and Tian-min Shao,
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  242. Chen Yang and Zong-Yan Zhao,
    Investigation of energy band alignments and interfacial properties of rutile NMO2/TiO2 (NM = Ru, Rh, Os, and Ir) by first-principles calculations,
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  243. Tao Hu, Jinxing Yanga and Xiaohui Wang,
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    A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective,
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  250. 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 )
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    Dalton Transactions 46 (2017) 5058-5068 ( abstract )
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    Dalton Transactions 46 (2017) 6894-6899 ( abstract )
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    Novel red-emitting phosphors A2HfF6:Mn4+ (A = Rb+, Cs+) for solid-state lighting,
    Dalton Transactions 46 (2017) 9451-9456 ( abstract )
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    Na6Si3S8O: the first example of a sulfide silicate exhibiting unusual tri-polymerized [Si3S8O]6− units without S–O bonds,
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    The influence of Ti additions on the mechanical and electrochemical behavior of β-Ta5Si3 nanocrystalline coating,
    Applied Surface Science 419 (2017) 901-915 ( abstract )
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    Mechanism of surface effect and selective catalytic performance of MnO2 nanorod: DFT+U study,
    Applied Surface Science 420 (2017) 205-213 ( abstract )
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    SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules,
    Applied Surface Science 420 (2017) 465-471 ( abstract )
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    Optical properties of epitaxial Na0.5Bi0.5TiO3 lead-free piezoelectric thin films: Ellipsometric and theoretical studies,
    Applied Surface Science 421 (2017) 367-372 ( abstract )
  386. 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 )
  387. 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 )
  388. 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 )
  389. Feiyan Xu, Yao Le, Bei Cheng, Chuanjia Jiang,
    Effect of calcination temperature on formaldehyde oxidation performance of Pt/TiO2 nanofiber composite at room temperature,
    Applied Surface Science 426 (2017) 333-341 ( abstract )
  390. Hongyan Liu, Kai Li, Riguang Zhang, Lixia Ling, Baojun Wang,
    Insight into the influence of addition of a second metal Fe and supports with different morphology on H2 dissociation over Ni/MgO catalysts,
    Applied Surface Science 426 (2017) 827-832 ( abstract )
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    Mechanical, Electronic, and Optical Properties of β-B6O: First-Principles Calculations,
    Zeitschrift fur Naturforschung A 72 (2017) 805-810 ( abstract )
  392. Fatma A. El-Samahy, Hayam A. Abd El Salam, Naglaa F. El-Sayed, Elsayed M. Shalaby, Mahmoud F. Dondeti,
    Synthesis of unexpected novel bis-coumarin derivatives via three component reactions of 4-hydroxycoumarin, aldehydes and cyclic secondary amines. Conformation in the solid state and pharmacological evaluation,
    Zeitschrift fur Naturforschung B 72 (2017) 705-716 ( abstract )
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    New Group 13 MIL-53 Derivates based on 2,5-Thiophenedicarboxylic Acid,
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    Determination of the 31P and 207Pb Chemical Shift Tensors in Pyromorphite, Pb5(PO4)3Cl, by Single-Crystal NMR Measurements and DFT Calculations,
    Zeitschrift fur anorganische und allgemeine Chemie 643 (2017) 1635-1641 ( abstract )
  395. Wenyao Zhang, Qun Jing, Yuan Fang and Zhaohui Chen,
    Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF6,
    Zeitschrift fur anorganische und allgemeine Chemie 643 (2017) 1739-1743 ( abstract )
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    Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury,
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    2D-Layered Lithium Carboxylate Based on Biphenyl Core as Negative Electrode for Organic Lithium-Ion Batteries,
    Chemistry of Materials 29 (2017) 546-554 ( abstract )
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    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 )
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    Many-body Effect, Carrier Mobility, and Device Performance of Hexagonal Arsenene and Antimonene,
    Chemistry of Materials 29 (2017) 2191-2201 ( abstract )
  400. 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 )
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    Determination of Crystal Structure of Graphitic Carbon Nitride: Ab Initio Evolutionary Search and Experimental Validation,
    Chemistry of Materials 29 (2017) 2694-2707 ( abstract )
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    Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties,
    Chemistry of Materials 29 (2017) 2988-2996 ( abstract )
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    Local Structure Evolution and Modes of Charge Storage in Secondary Li–FeS2 Cells,
    Chemistry of Materials 29 (2017) 3070-3082 ( abstract )
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    Structure Prediction of Li–Sn and Li–Sb Intermetallics for Lithium-Ion Batteries Anodes,
    Chemistry of Materials 29 (2017) 5787-5795 ( abstract )
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    Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain,
    Chemistry of Materials 29 (2017) 5922-5930 ( abstract )
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    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 )
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    Toward Bi3+ Red Luminescence with No Visible Reabsorption through Manageable Energy Interaction and Crystal Defect Modulation in Single Bi3+-Doped ZnWO4 Crystal,
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    Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4– Functional Motif in Polar Polyselenides A4Ge4Se12 (A = Rb, Cs),
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    Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich Ligand toward Primary Explosives with Excellent Energetic Performances,
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    Low-Temperature Direct Catalytic Hydrothermal Conversion of Biomass Cellulose to Light Hydrocarbons over Pt/Zeolite Catalysts,
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    Phase Transition and Second Harmonic Generation in Thiophosphates Ag2Cd(P2S6) and AgCd3(PS4)S2 Containing Two Second-Order Jahn–Teller Distorted Cationsd,
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    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 )
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    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 )
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    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 )
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  417. 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 )
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    Synthesis and Characterization of the High-Pressure Nickel Borate γ-NiB4O7,
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    Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration,
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    Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H,
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    Preparation-Dependent Composition and O/F Ordering in NbO2F and TaO2F,
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    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 )
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    Engineering the Lattice Site Occupancy of Apatite-Structure Phosphors for Effective Broad-Band Emission through Cation Pairing,
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  428. 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,
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    La1+xBa1–xGa3O7+0.5x Oxide Ion Conductor: Cationic Size Effect on the Interstitial Oxide Ion Conductivity in Gallate Melilites,
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    “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 )
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    Novel Three-Dimensional Semiconducting Materials Based on Hybrid d10 Transition Metal Halogenides as Visible Light-Driven Photocatalysts,
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    Inorganic Chemistry 56 (2017) 13187-13193 ( abstract )
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    Ammonia Synthesis on Wool-Like Au, Pt, Pd, Ag, or Cu Electrode Catalysts in Nonthermal Atmospheric-Pressure Plasma of N2 and H2,
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    Sandwich-structured nanocomposites of N-doped graphene and nearly monodisperse Fe3O4 nanoparticles as high-performance Li-ion battery anodes,
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    Spectroscopy and DFT studies of uranyl carbonate, rutherfordine, UO2CO3: a model for uranium transport, carbon dioxide sequestration, and seawater species,
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    Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6,
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    Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates,
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    Theoretical study of PbZrTiO3 and PbSnZrTiO3 using a total-energy planewave-pseudopotential method,
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    Materials Research Express 4 (2017) 106502 ( abstract )
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    Materials Research Express 4 (2017) 125004 ( abstract )
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    Properties of Alumina/Chromia Scales in N2-Containing Low Oxygen Activity Environment Investigated by Experiment and Theory,
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    Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water,
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    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 )
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    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 )
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    Microstructure and martensitic transformation of Ni–Ti–Pr alloys,
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    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 )
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    First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In),
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    Structural and electronic properties of low-index stoichiometric BiOI surfaces,
    Materials Chemistry and Physics 193 (2017) 164-176 ( abstract )
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    Theoretical study of elastic and electronic properties of Al5Mo and Al5W intermetallics under pressure,
    Materials Chemistry and Physics 197 (2017) 145-153 ( abstract )
  504. Qiuhua Yuan et al.,
    One-pot synthesis and characterization of Zn-doped hydroxyapatite nanocomposites,
    Materials Chemistry and Physics 199 (2017) 122-130 ( abstract )
  505. Marcin Mazdziarz, Adam Mrozek, Waclaw Kusc, Tadeusz Burczynski,
    First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy,
    Materials Chemistry and Physics 202 (2017) 7-14 ( abstract )
  506. 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 )
  507. Volker L. Deringer, Gabor Csanyi and Davide M. Proserpio,
    Extracting Crystal Chemistry from Amorphous Carbon Structures,
    ChemPhysChem 18 (2017) 873-877 ( abstract )
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    Measuring and Modeling Highly Accurate 15N Chemical Shift Tensors in a Peptide,
    ChemPhysChem 18 (2017) 2225-2232 ( abstract )
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    Unexpected Crystallization Patterns of Zinc Boron Imidazolate Framework ZBIF-1: NMR Crystallography of Integrated Metal–Organic Frameworks,
    ChemPhysChem 18 (2017) 3576-3582 ( abstract )
  510. 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 )
  511. 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 )
  512. 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 )
  513. 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 )
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    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 )
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    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 )
  516. 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 )
  517. 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 )
  518. 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 )
  519. 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 )
  520. Xinjian Bao et al.,
    A new Ca3MgSi2O8 compound and some of its thermodynamic properties,
    Journal of Solid State Chemistry 255 (2017) 145-149 ( abstract )
  521. 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 )
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    Study on Co-doped ZnO comparatively by first-principles calculations and relevant experiments,
    Solid State Communications 250 (2017) 123-128 ( abstract )
  523. 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 )
  524. 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 )
  525. 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 )
  526. 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 )
  527. Yan Ma et al.,
    Raman studies in tetragonal structure PbTeO3,
    Solid State Communications 260 (2017) 1-5 ( abstract )
  528. 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 )
  529. 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 )
  530. 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 )
  531. Jinzhong Tian, Yuhong Zhao, Hua Hou, Peide Han,
    First-principles investigation of the structural, mechanical and thermodynamic properties of Al2Cu phase under various pressure and temperature conditions,
    Solid State Communications 268 (2017) 44-50 ( abstract )
  532. Hidekazu Ikeno, Teruyasu Mizoguchi,
    Basics and applications of ELNES calculations,
    Microscopy 66 (2017) 305-327 ( abstract )
  533. Tomohiro Miyata, Teruyasu Mizoguchi,
    Fabrication of thin TEM sample of ionic liquid for high-resolution ELNES measurements,
    Ultramicroscopy 178 (2017) 81-87 ( abstract )
  534. 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 )
  535. T. Mizoguchi, T. Miyata, W. Olovsson,
    Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy,
    Ultramicroscopy 180 (2017) 93-103 ( abstract )
  536. 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 )
  537. 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 )
  538. 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 )
  539. 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 )
  540. 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 )
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    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 )
  542. Jiri Czernek, Jiri Brus,
    Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate,
    Chemical Physics Letters 684 (2017) 8-13 ( abstract )
  543. 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 )
  544. 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 )
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    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 )
  546. Lin Sun, Yue Zhao, Yujie Shang, Chenglin Sun, Mi Zhou,
    The phase stability of terephthalic acid under high pressure,
    Chemical Physics Letters 689 (2017) 56-61 ( abstract )
  547. Yilong Pan et al.,
    A superhard sp3 microporous carbon with direct bandgap,
    Chemical Physics Letters 689 (2017) 68-73 ( abstract )
  548. 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 )
  549. 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 )
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    Structural, electronic properties with different terminations for fluorapatite (0 0 1) surface: A first-principles investigation,
    Computational Materials Science 126 (2017) 132-138 ( abstract )
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    A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure,
    Computational Materials Science 126 (2017) 280-286 ( abstract )
  552. 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 )
  553. 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 )
  554. Chun-Ting Liu, Che-Wun Hong,
    Photoanode nanostructure design and electron transport prediction,
    Computational Materials Science 127 (2017) 103-109 ( abstract )
  555. 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 )
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    Structural evolution of (Ti0.5V0.5)n+1GeCn (n = 1–4) under pressure from first principles,
    Computational Materials Science 127 (2017) 251-260 ( abstract )
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    Metastable phases, phase transformation and properties of AlAs based on first-principle study,
    Computational Materials Science 128 (2017) 337-342 ( abstract )
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    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 )
  559. 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 )
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    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 )
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    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 )
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    Stoner factors of doped 122 Fe-based superconductors: First principles results,
    Computational Materials Science 132 (2017) 46-54 ( abstract )
  563. 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 )
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    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 )
  565. 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 )
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    First-principle study of graphyne-like BN sheet: Electronic structure and optical properties,
    Computational Materials Science 136 (2017) 12-19 ( abstract )
  567. 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 )
  568. 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 )
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    Elastic and thermodynamic properties of new (Zr3−xTix)AlC2 MAX-phase solid solutions,
    Computational Materials Science 137 (2017) 318-326 ( abstract )
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    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 )
  571. 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 )
  572. 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 )
  573. 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 )
  574. Maxim Arsentev, Mahmoud Hammouri, Nadezhda Kovalko, Marina Kalinina, Andrey Petrov,
    First principles study of the electrochemical properties of Mg-substituted Li2MnSiO4,
    Computational Materials Science 140 (2017) 181-188 ( abstract )
  575. Yanrong Ren,
    First principles study of electronic, phonon and elastic properties of rock-salt-phase MTe (M = Mg, Ca, Sr, Ba),
    Computational Condensed Matter 11 (2017) 69-76 ( abstract )
  576. M. Nuruzzaman, M.A. Alam, M.A.H. Shah, F. Parvin, M.A.K. Zilani,
    Investigation of thermodynamic stability, mechanical and electronic properties of superhard tetragonal B4CO4 compound: Ab initio calculations,
    Computational Condensed Matter 12 (2017) 1-8 ( abstract )
  577. Hao Chen, Xuechao Li, Rundong Wan,
    Theoretical studies on the electronic structure and optical absorption property of (Ni, C) co-doped anatase TiO2,
    Computational Condensed Matter 13 (2017) 16-28 ( abstract )
  578. Pan Li, Jianxin Zhang, Youjian Zhang, Wenyang Zhang, Huixin Jin,
    First-principles calculations of Co7W6 doped with Re: Site occupancy and electronic properties,
    Computational Condensed Matter 13 (2017) 36-40 ( abstract )
  579. M.A. Razzak, M.S. Ali, M.A. Hossain,
    First-principles study of structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C),
    Computational Condensed Matter 13 (2017) 41-48 ( abstract )
  580. Md. Ibrahim Kholil, Md. Zahidur Rahaman, Md. Atikur Rahman,
    First principles study of the structural, elastic, electronic, optical and thermodynamic properties of SrRh2 laves phase intermetallic compound,
    Computational Condensed Matter 13 (2017) 65-71 ( abstract )
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    Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering,
    Macromolecules 50 (2017) 2424-2435 ( abstract )
  582. Qin Chen and Scott T. Milner,
    Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations,
    Macromolecules 50 (2017) 9773-9787 ( abstract )
  583. 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 )
  584. Ying Guo et al.,
    Monolayer Bismuthene-Metal Contacts: A Theoretical Study,
    ACS Applied Materials & Interfaces 9 (2017) 23128-23140 ( abstract )
  585. 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 )
  586. 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 )
  587. Jie Su et al.,
    Promising Approach for High-Performance MoS2 Nanodevice: Doping the BN Buffer Layer to Eliminate the Schottky Barriers,
    ACS Applied Materials & Interfaces 9 (2017) 40940–40948 ( abstract )
  588. 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 )
  589. 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 )
  590. Jungpil Kim et al.,
    In Situ Spectroscopic and Computational Studies on a MnO2–CuO Catalyst for Use in Volatile Organic Compound Decomposition,
    ACS Omega 2 (2017) 7424-7432 ( abstract )
  591. 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 )
  592. katerina Bartova et al.,
    Influence of Intramolecular Charge Transfer and Nuclear Quantum Effects on Intramolecular Hydrogen Bonds in Azopyrimidines,
    Journal of Organic Chemistry 82 (2017) 10350-10359 ( abstract )
  593. Jonathan Correa-Puerta et al.,
    Unoccupied Interface and Molecular States in Thiol and Dithiol Monolayers,
    Langmuir 33 (2017) 12056-12064 ( abstract )
  594. Ke Chen et al.,
    Cytocompatibility of Ti3AlC2, Ti3SiC2, and Ti2AlN: In Vitro Tests and First-Principles Calculations,
    ACS Biomaterials Science & Engineering 3 (2017) 2293-2301 ( abstract )
  595. 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 )
  596. 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 )
  597. 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 )
  598. J. H. Tian et al.,
    Phase transition and high-pressure thermodynamic properties of CdN derived from first-principles and quasi-harmonic Debye model,
    Computational and Theoretical Chemistry 1120 (2017) 91-95 ( abstract )
  599. R. M. Hu, X. L. Zhou,
    First-principles study of NO molecules adsorption on Ag-doped CuO(111) surface,
    Computational and Theoretical Chemistry 1122 (2017) 47-52 ( abstract )
  600. 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 )
  601. 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 )
  602. 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 )
  603. Yong Pan and Yuanhua Lin,
    Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations,
    Journal of Materials Research 32 (2017) 3642-3649 ( abstract )
  604. 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 )
  605. 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 )
  606. Yong Pan,
    RuAl2: Structure, electronic and elastic properties from first-principles,
    Materials Research Bulletin 93 (2017) 56-62 ( abstract )
  607. 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 )
  608. 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 )
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    Optical properties of LiGaSe2 noncentrosymmetric crystal,
    Optical Materials 72 (2017) 795-804 ( abstract )
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    Pressure-Induced Photoluminescence Adjustment and Lattice Disorder in Monolayer WSe2,
    ChemNanoMat 3 (2017) 238-244 ( abstract )
  611. Yung-Tin Pan and Hong Yang,
    Rhodium-on-Palladium Nanocatalysts for Selective Methanation of Carbon Dioxide,
    ChemNanoMat 3 (2017) 639-645 ( abstract )
  612. 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 )
  613. Kang Xia et al.,
    Superhard and superconducting B6C,
    Materials Today Physics 3 (2017) 76-84 ( abstract )
  614. Xuyu Wang et al.,
    Synergetic effect of oxygen vacancy and Pd site on the interaction between Pd/Anatase TiO2(101) and formaldehyde: A density functional theory study,
    Catalysis Today 297 (2017) 151-158 ( abstract )
  615. 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 )
  616. Shan Ping Liu, Ming Zhao, Yong Fu Zhu, Wang Gao, Qing Jiang,
    Elecreoreduction of CO2 to formic acid on Cu: Role of water bilayer in modeling electrochemical interface,
    Applied Catalysis A: General 547 (2017) 214-218 ( abstract )
  617. 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 )
  618. 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 )
  619. 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 )
  620. 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 )
  621. 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 )
  622. 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 )
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    Exploring the photocatalysis mechanism on insulators,
    Applied Catalysis B: Environmental 219 (2017) 450-458 ( abstract )
  624. 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 )
  625. 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 )
  626. 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 )
  627. 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 )
  628. 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 )
  629. 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 )
  630. 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 )
  631. 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 )
  632. 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 )
  633. 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 )
  634. 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 )
  635. 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 )
  636. 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 )
  637. 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 )
  638. 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 )
  639. 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 )
  640. 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 )
  641. 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 )
  642. Xuebing Zhao et al.,
    Investigation on WC/LaAlO3 heterogeneous nucleation interface by first-principles,
    Journal of Alloys and Compounds 695 (2017) 1753-1762 ( abstract )
  643. 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 )
  644. 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 )
  645. 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 )
  646. 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 )
  647. 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 )
  648. 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 )
  649. 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 )
  650. 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 )
  651. 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 )
  652. 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 )
  653. 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 )
  654. 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 )
  655. 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 )
  656. 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 )
  657. 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 )
  658. Bingcheng Luo et al.,
    Electronic, dielectric and optical properties of orthorhombic lanthanum gallate perovskite,
    Journal of Alloys and Compounds 708 (2017) 187-193 ( abstract )
  659. 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 )
  660. 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 )
  661. 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 )
  662. 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 )
  663. 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 )
  664. 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 )
  665. 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 )
  666. 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 )
  667. 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 )
  668. 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 )
  669. 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 )
  670. 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 )
  671. 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 )
  672. 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 )
  673. 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 )
  674. 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 )
  675. 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 )
  676. 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 )
  677. 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 )
  678. 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 )
  679. 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 )
  680. Liang-JunYin et al.,
    Luminescent properties and microstructure of SiC doped AlON: Eu2+ phosphors,
    Journal of Alloys and Compounds 725 (2017) 217-226 ( abstract )
  681. Haichuan Chen, Jincheng Wei, Yongqiang Chen, Wenyan Tian,
    Theoretical investigation of the mechanical and thermodynamic properties of titanium pernitride under high temperature and high pressure,
    Journal of Alloys and Compounds 726 (2017) 1179-1185 ( abstract )
  682. M.Roknuzzaman et al.,
    First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study,
    Journal of Alloys and Compounds 727 (2017) 616-626 ( abstract )
  683. Li Jiang et al.,
    The critical role of Si doping in enhancing the stability of M6C carbides,
    Journal of Alloys and Compounds 728 (2017) 917-926 ( abstract )
  684. Hu-Lin Liu, Zhen-Yong Man, Ji-Xuan Liu, Xin-Gang Wang, Guo-Jun Zhang,
    Solid solution and densification behavior of zirconium oxycarbide (ZrCxOy) ceramics via doping ZrO2 and Zr in ZrC,
    Journal of Alloys and Compounds 729 (2017) 492-497 ( abstract )
  685. 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 )
  686. 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 )
  687. 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 )
  688. 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 )
  689. Yuelei Bai et al.,
    Density functional theory insights into ternary layered boride MoAlB,
    Acta Materialia 132 (2017) 69-81 ( abstract )
  690. 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 )
  691. 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 )
  692. Xiang Lv, Jiagang Wu, Dingquan Xiao, Jianguo Zhu, Xixiang Zhang,
    Electric field-induced phase transitions and composition-driven nanodomains in rhombohedral-tetragonal potassium-sodium niobate-based ceramics,
    Acta Materialia 140 (2017) 79-86 ( abstract )
  693. 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 )
  694. 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 )
  695. 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 )
  696. 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 )
  697. 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 )
  698. Yuexing Ma et al.,
    Atomic ordering and magnetic properties of quaternary Heusler alloys NiCuMnZ (Z=In, Sn, Sb),
    Intermetallics 86 (2017) 121-125 ( abstract )
  699. Yuexing Ma et al.,
    Structural and magnetic properties of Ni2CoSi: First-principles calculation and experimental realization,
    Intermetallics 89 (2017) 46-50 ( abstract )
  700. 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 )
  701. 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 )
  702. 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 )
  703. 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 )
  704. 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 )
  705. 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 )
  706. 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 )
  707. 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 )
  708. C. Czech, J. Glinnemann, K. E. Johansson, M. Bolte and M. U. Schmidt,
    On the stacking disorder of DL-norleucine,
    Acta Crystallographica B 73 (2017) 1075-1084 ( abstract )
  709. 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 )
  710. 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 )
  711. 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 )
  712. 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 )
  713. N. Wahlberg and A. O. Madsen,
    Implications of X-ray thermal diffuse scattering in integrated Bragg intensities of silicon and cubic boron nitride,
    Journal of Applied Crystallography 50 (2017) 1791-1799 ( abstract )
  714. 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 )
  715. 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 )
  716. 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 )
  717. 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 )
  718. 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 )
  719. 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 )
  720. R. Manotum, R. Klinkla, N. Phaisangittisakul, U. Pinsook, T. Bovornratanaraks,
    Effect of Pressure on the Stability and Electronic Structure of ZnO0.5S0.5 and ZnO0.5Se0.5,
    Journal of Electronic Materials 46 (2017) 6856-6863 ( abstract )
  721. 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 )
  722. 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 )
  723. 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 )
  724. 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 )
  725. 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 )
  726. 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 )
  727. 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 )
  728. 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 )
  729. S. Lu et al.,
    Tunable magnetism of 3d transition metal doped BiFeO3,
    Journal of Magnetism and Magnetic Materials 439 (2017) 57-66 ( abstract )
  730. 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 )
  731. 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 )
  732. Kideok D. Kwon, Garrison Sposito,
    Dirac's dream: Understanding metal sorption by geomedia using density functional theory,
    Chemical Geology 464 (2017) 4-13 ( abstract )
  733. 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 )
  734. 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 )
  735. 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 )
  736. 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 )
  737. 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 )
  738. 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 )
  739. 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 )
  740. 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 )
  741. 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 )
  742. Javier Polanco-Gonzalez et al.,
    Band Gap Tuning in 2D Layered Materials by Angular Rotation,
    Materials 10 (2017) 147 ( abstract )
  743. 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 )
  744. 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 )
  745. Chaogang Bai, Changchun Chai, Qingyang Fan, Yuqian Liu and Yintang Yang,
    A Novel Silicon Allotrope in the Monoclinic Phase,
    Materials 10 (2017) 441 ( abstract )
  746. 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 )
  747. 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 )
  748. 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 )
  749. Wei Gong, Xiang-Cheng Li and Bo-Quan Zhu,
    Modeling and Synthesis of Alumina Whiskers Based on the Vapor Deposition Process,
    Materials 10 (2017) 1192 ( abstract )
  750. Xiaotian Wang, Zhenxiang Cheng and Wenhong Wang,
    L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb),
    Materials 10 (2017) 1200 ( abstract )
  751. Jiannan Ma et al.,
    New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds,
    Materials 10 (2017) 1367 ( abstract )
  752. Tingting Liu et al.,
    Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study,
    Materials 10 (2017) 1399 ( abstract )
  753. Liping Qiao and Zhao Jin,
    Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure,
    Materials 10 (2017) 1413 ( abstract )
  754. Hongbo Qin, Xinghe Luan, Chuang Feng, Daoguo Yang and Guoqi Zhang,
    Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals,
    Materials 10 (2017) 1419 ( abstract )
  755. Hongqiang Gao et al.,
    Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution,
    Crystals 7 (2017) 99 ( abstract )
  756. Qian Huang et al.,
    Structure and Optical Properties of K0.67Rb1.33Al2B2O7 Crystal,
    Crystals 7 (2017) 104 ( abstract )
  757. Xinle Wang et al.,
    Synthesis and Characterization of New Sr3(BO3)2 Crystal for Stimulated Raman Scattering Applications,
    Crystals 7 (2017) 125 ( abstract )
  758. Yanjun Li et al.,
    Synthesis, Crystal Structure and Nonlinear Optical Property of RbHgI3,
    Crystals 7 (2017) 148 ( abstract )
  759. 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 )
  760. Valentina Cantatore and Itai Panas,
    Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene,
    Condensed Matter 2 (2017) 34 ( abstract )
  761. Li-Ming Yang and Eric Ganz,
    Interior Melting of the C3B16 and C2B14 Clusters Between 1000 K and 2000 K,
    Condensed Matter 2 (2017) 35 ( abstract )
  762. Zhenyang Ma et al.,
    Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties,
    Nanomaterials 7 (2017) 3 ( abstract )
  763. Doris E. Braun, Katharina Raabe, Anna Schneeberger, Volker Kahlenberg and Ulrich J. Griesser,
    New Insights into Solid Form Stability and Hydrate Formation: o-Phenanthroline HCl and Neocuproine HCl,
    Molecules 22 (2017) 2238 ( abstract )
  764. 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 )
  765. Franca Jones,
    Crystallization of Jarosite with Variable Al3+ Content: The Transition to Alunite,
    Minerals 7 (2017) 90 ( abstract )
  766. Xianping Luo, Sipin Zhu, Junyu Wang, Chunying Wang and Min Wu,
    Characterization and Computation of Yb/TiO2 and Its Photocatalytic Degradation with Benzohydroxamic Acid,
    International Journal of Environmental Research and Public Health 14 (2017) 1471 ( abstract )
  767. 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 )
  768. 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 )
  769. 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 )
  770. 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 )
  771. Pawanpreet Singh, Renu Chadha,
    A new polymorph of ciprofloxacin saccharinate: Structural characterization and pharmaceutical profile,
    Journal of Pharmaceutical and Biomedical Analysis 146 (2017) 7-14 ( abstract )
  772. 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 )
  773. 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 )
  774. Xiaohua Mo, Weiqing Jiang, Shilong Cao,
    First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti,
    Results in Physics 7 (2017) 3236-3242 ( abstract )
  775. M.R. Khatun, M.A. Ali, F. Parvin, A.K.M.A. Islam,
    Elastic, thermodynamic and optical behavior of V2AC (A = Al, Ga) MAX phases,
    Results in Physics 7 (2017) 3634-3639 ( abstract )
  776. 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 )
  777. 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 )
  778. 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 )
  779. 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 )
  780. 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 )
  781. 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 )
  782. 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 )
  783. 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 )
  784. 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 )
  785. Thomas Jansen, Thomas Justel,
    The optical properties of Sr3SiAl10O20 and Sr3SiAl10O20:Mn4+,
    Journal of Physics and Chemistry of Solids 110 (2017) 180-186 ( abstract )
  786. 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 )
  787. 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 )
  788. S. S. Coutinho et al.,
    3R and 2H polytypes of MoS2: DFT and DFPT calculations of structural, optoelectronic, vibrational and thermodynamic properties,
    Journal of Physics and Chemistry of Solids 111 (2017) 25-33 ( abstract )
  789. Fuda Guo, Yongzhong Zhan,
    Distribution trends and influence of 4d transition metal elements (Ru, Rh and Pd) doping on mechanical properties and martensitic transformation temperature of B2-ZrCu phase,
    Journal of Physics and Chemistry of Solids 111 (2017) 372-382 ( abstract )
  790. Y. Mogulkoc, M. Modarresi, A. Mogulkoc, Y.O. Ciftci, B. Alkan,
    First principle and tight-binding study of strained SnC,
    Journal of Physics and Chemistry of Solids 111 (2017) 458-463 ( abstract )
  791. Xia Wang et al.,
    First-principles study on doping effect of B in NbSi2 with C40 structure,
    Vacuum 135 (2017) 121-123 ( abstract )
  792. 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 )
  793. 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 )
  794. 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 )
  795. 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 )
  796. Yong Pan, Chao Jin,
    Vacancy-induced mechanical and thermodynamic properties of B2-RuAl,
    Vacuum 143 (2017) 165-168 ( abstract )
  797. 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 )
  798. Hongliang Liu, Xin Zhang, Yixin Xiao, Jiuxng Zhang,
    The electronic structure and thermionic emission property of single crystal SmB6,
    Vacuum 145 (2017) 295-298 ( abstract )
  799. 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 )
  800. 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 )
  801. 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 )
  802. 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 )
  803. 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 )
  804. Z. Wu et al.,
    First principles study towards the influence of interstitial nitrogen on the hydrogen storage properties of the Mg2Ni (0 1 0) surface,
    International Journal of Hydrogen Energy 42 (2017) 24868-24876 ( abstract )
  805. Ziyan Zhang, Xingyu Zhou, Hongliang Zhang, Jin Guo, Hua Ning,
    Hydrogen penetration and diffusion on Mg17Al12 (110) surface: A density functional theory investigation,
    International Journal of Hydrogen Energy 42 (2017) 26013-26019 ( abstract )
  806. Raul E. Orozco-Mena et al.,
    Raman and inelastic neutron scattering spectra of (NH4)2SO3, an intermediate for solar hydrogen production,
    International Journal of Hydrogen Energy 42 (2017) 30216-30222 ( abstract )
  807. Jingbo Yang et al.,
    Atomic layer deposition of TiO2 on nitrogen-doped carbon nanofibers supported Ru nanoparticles for flexible Li-O2 battery: A combined DFT and experimental study,
    Journal of Power Sources 368 (2017) 88-96 ( abstract )
  808. 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 )
  809. Wai Leong Chow et al.,
    High Mobility 2D Palladium Diselenide Field-Effect Transistors with Tunable Ambipolar Characteristics,
    Advanced Materials 29 (2017) 1602969 ( abstract )
  810. Yongsheng Zhao et al.,
    Abnormal Pressure-Induced Photoluminescence Enhancement and Phase Decomposition in Pyrochlore La2Sn2O7,
    Advanced Materials 29 (2017) 1701513 ( abstract )
  811. Lei Yang et al.,
    Vertical Growth of 2D Amorphous FePO4 Nanosheet on Ni Foam: Outer and Inner Structural Design for Superior Water Splitting,
    Advanced Materials 29 (2017) 1704574 ( abstract )
  812. Tianyu Lei et al.,
    Multi-Functional Layered WS2 Nanosheets for Enhancing the Performance of Lithium–Sulfur Batteries,
    Advanced Energy Materials 7 (2017) 1601843 ( abstract )
  813. 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 )
  814. 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 )
  815. 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 )
  816. Yong Pan,
    Prediction of New Structure, Phase Transition, Mechanical, and Thermodynamic Properties of Nb3Si,
    Advanced Engineering Materials 19 (2017) 1700099 ( abstract )
  817. 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 )
  818. 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 )
  819. 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 )
  820. 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 )
  821. 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 )
  822. 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 )
  823. 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 )
  824. 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 )
  825. 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 )
  826. 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 )
  827. 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 )
  828. 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 )
  829. Yanchun Zhou, Fuzhi Dai, Huimin Xiang, Bin Liu, Zhihai Feng,
    Shear anisotropy: Tuning high temperature metal hexaborides from soft to extremely hard,
    Journal of Materials Science & Technology 33 (2017) 1371-1377 ( abstract )
  830. Raiza Hernandez-Bravo ,
    Study of dolomite surface stability by DFT approach considering defects,
    Journal of Porous Media 20 (2017) 1031-1041 ( abstract )
  831. 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 )
  832. 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 )
  833. 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 )
  834. Lianyan Wang et al.,
    Polymorphs of acyclovir-maleic acid salt and their reversible phase transition,
    Journal of Molecular Structure 1127 (2017) 247-251 ( abstract )
  835. 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 )
  836. 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 )
  837. 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 )
  838. 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 )
  839. 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 )
  840. Jesus Ramirez Solano, Alejandro Trejo Bano, Alvaro Miranda Duran, Eliel Carvajal Quiroz, Miguel Cruz Irisson,
    DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center,
    Journal of Molecular Modeling 23 (2017) 292 ( abstract )
  841. Jingjing Peng et al.,
    Pressure-induced improvement in symmetry and change in electronic properties of SnSe,
    Journal of Molecular Modeling 23 (2017) 319 ( abstract )
  842. 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 )
  843. 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 )
  844. 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 )
  845. 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 )
  846. 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 )
  847. 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 )
  848. 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 )
  849. 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 )
  850. 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 )
  851. 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 )
  852. 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 )
  853. 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 )
  854. 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 )
  855. 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 )
  856. Yan-Li Ning, Wen-Hua Yang, Qing-Jun Zang, Wen-Cai Lu,
    Stability and superconducting properties of GaH5 at high pressure,
    Physica B: Condensed Matter 525 (2017) 36-40 ( abstract )
  857. Yong Yang, Tao Hong,
    Mechanical and thermodynamic properties of YB2C2 under pressure,
    Physica B: Condensed Matter 525 (2017) 154-158 ( abstract )
  858. 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 )
  859. 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 )
  860. 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 )
  861. 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 )
  862. 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 )
  863. 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 )
  864. 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 )
  865. Chol So et al.,
    A computational study of monolayer hexagonal WTe2 to metal interfaces,
    physica status solidi (b) 254 (2017) 1600837 ( abstract )
  866. 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 )
  867. 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 )
  868. M. T. Nasir et al.,
    First-Principles Study of Superconducting ScRhP and ScIrP pnictides,
    physica status solidi (b) 254 (2017) 1700336 ( abstract )
  869. Ceren Tayran, Sezgin Aydin,
    The structural, mechanical, and electronic properties of LiAlB4 under pressure from first principles,
    physica status solidi (c) 14 (2017) 17000080 ( abstract )
  870. 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 )
  871. 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 )
  872. 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 )
  873. 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 )
  874. 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 )
  875. 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 )
  876. Michal Stekiel et al.,
    High pressure elasticity of FeCO3-MgCO3 carbonates,
    Physics of the Earth and Planetary Interiors 271 (2017) 57-63 ( abstract )
  877. 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 )
  878. 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 )
  879. 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 )
  880. 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 )
  881. 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 )
  882. Beatriz Bernardo-Maestro, Fernando Lopez-Arbeloa, Joaquin Perez-Pariente, Luis Gomez-Hortiguela,
    Comparison of the structure-directing effect of ephedrine and pseudoephedrine during crystallization of nanoporous aluminophosphates,
    Microporous and Mesoporous Materials 254 (2017) 211-224 ( abstract )
  883. 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 )
  884. 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 )
  885. 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 )
  886. 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 )
  887. 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 )
  888. A.M. Srivastava, H.A. Comanzo, M.G. Brik,
    The nature of Bi3+ luminescence in the double perovskite, La2LiSbO6,
    Journal of Luminescence 192 (2017) 620-625 ( abstract )
  889. Thomas Jansen, Florian Baur, Thomas Justel,
    Red emitting K2NbF7:Mn4+ and K2TaF7:Mn4+ for warm-white LED applications,
    Journal of Luminescence 192 (2017) 644-652 ( abstract )
  890. Zhengliang Wang et al.,
    Luminescent properties of novel red-emitting phosphor Na3TaF8 with non-equivalent doping of Mn4+ for LED backlighting,
    Journal of Luminescence 192 (2017) 690-694 ( abstract )
  891. D.A. Spassky et al.,
    Luminescent, optical and electronic properties of Na2Mo2O7 single crystals,
    Journal of Luminescence 192 (2017) 1264-1272 ( abstract )
  892. 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 )
  893. Chao Liu et al.,
    Superhard orthorhombic phase of B2CO compound,
    Diamond and Related Materials 73 (2017) 87-92 ( abstract )
  894. Baoqian Chi, Yi Liu, Xiaowu Li, Xuming Qin, Xinluo Zhao,
    Exceptional ring topology makes diamond allotropes as light-weight superhard materials,
    Diamond and Related Materials 80 (2017) 140-146 ( abstract )
  895. 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 )
  896. Dongdong Li, Dandan Gao, Dewen Zeng, Wu Li,
    Understanding the Solid Solution–Aqueous Solution Equilibria in the KCl + RbCl + H2O System from Experiments, Atomistic Simulation and Thermodynamic Modeling,
    Journal of Solution Chemistry 46 (2017) 1871-1902 ( abstract )
  897. Hong Xiao et al.,
    Two New 3-D Lead(II) Coordination Polymers of Glycolic Acid with Luminescent Properties,
    Journal of Inorganic and Organometallic Polymers and Materials 27 (2017) S181-S188 ( abstract )
  898. Stewart F. Parker,
    Assignment of the vibrational spectra of the parent polysilsesquioxane (POSS): Octahydridosilasequioxane, H8Si8O12,
    Spectrochimica Acta A 171 (2017) 222-228 ( abstract )
  899. DongFei Li et al.,
    High-pressure Raman study of Terephthalonitrile,
    Spectrochimica Acta A 173 (2017) 376-382 ( abstract )
  900. 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 )
  901. Tingting Pan et al.,
    Terahertz spectra of l-phenylalanine and its monohydrate,
    Spectrochimica Acta A 178 (2017) 19-23 ( abstract )
  902. Shradhanjali Sahoo et al.,
    Vibrational spectroscopic and computational studies on diisopropylammonium bromide,
    Spectrochimica Acta A 184 (2017) 211-219 ( abstract )
  903. 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 )
  904. Tsuyoshi Maeda, Chiyuan Zhao, Takahiro Wada,
    Crystallographic, optical, and electronic properties of (Cu,Li)InS2 system,
    Thin Solid Films 633 (2017) 172-178 ( abstract )
  905. 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 )
  906. 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 )
  907. 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 )
  908. Ruirui Hao et al.,
    A first-principle study on adsorption of atomic hydrogen on the two-dimensional hexagonal boron nitride monolayer,
    Superlattices and Microstructures 111 (2017) 696-703 ( abstract )
  909. Zhaohui Luan et al.,
    First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene,
    Superlattices and Microstructures 111 (2017) 816-823 ( abstract )
  910. 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 )
  911. 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 )
  912. 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 )
  913. 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 )
  914. Yeshuang Zhong, Wei Zhang, Daichuan Ma, Dingguo Xu, Zhien Lin,
    A three-dimensional lead borate with a fluorite net constructed from different cluster building units,
    Inorganic Chemistry Communications 86 (2017) 108-111 ( abstract )
  915. 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 )
  916. 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 )
  917. Ali Reza Farhadizadeh, Ahmad Ali Amadeh and Hamidreza Ghomi,
    Structural and Mechanical Properties of TiN-TiC-TiO System: First Principle Study,
    Communications in Theoretical Physics 68 (2017) 678-686 ( abstract )
  918. V. Kumar, R. Santosh, S. Chandra,
    First-principle calculations of structural, electronic, optical and thermal properties of hydrogenated graphene,
    Materials Science and Engineering: B 226 (2017) 64-71 ( abstract )
  919. 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 )
  920. Yuzheng Guo, John Robertson,
    Band offsets and metal contacts in monolayer black phosphorus,
    Microelectronic Engineering 178 (2017) 108-111 ( abstract )
  921. Zhiquang Li et al.,
    Experiment and Simulation Study of Nano-SnO2 for Dissolved Fault Gases Analysis of Power Transformer,
    Science of Advanced Materials 9 (2017) 1888-1894 ( abstract )
  922. Md. Zahidur Rahaman, Md. Atikur Rahman,
    Superconductivity at ~3.77 K in T2 Phase Ta5GeB2 Evaluated by First Principles,
    Materials Focus 6 (2017) 382-385 ( abstract )
  923. 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 )
  924. Wang Chen, Ruijie Li, and Yanhui Liu,
    Effect of (0001) Strain on the Electronic and Magnetic Properties of the Half-Metallic Ferromagnet Fe2Si,
    Advances in Materials Science and Engineering 2017 (2017) 1853159 ( abstract )
  925. 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 )
  926. Shan-Qisong Huang and Xue-Hai Ju,
    First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces,
    Journal of Chemistry 2017 (2017) 8618340 ( abstract )
  927. 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 )
  928. 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 )
  929. 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 )
  930. Scott Sneddon et al.,
    Investigation of zeolitic imidazolate frameworks using 13C and 15N solid-state NMR spectroscopy,
    Solid State Nuclear Magnetic Resonance 87 (2017) 54-64 ( abstract )
  931. Tiago Venancio, Lyege Magalhaes Oliveira, Javier Ellena, Nubia Boechat, Steven P. Brown,
    Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1H solid-state NMR spectroscopy and GIPAW calculations,
    Solid State Nuclear Magnetic Resonance 87 (2017) 73-79 ( abstract )
  932. Cory M.Widdifield,
    Applications of Solid-State 43Ca Nuclear Magnetic Resonance: Superconductors, Glasses, Biomaterials, and NMR Crystallography,
    Annual Reports on NMR Spectroscopy 92 (2017) 227-363 ( abstract )
  933. 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 )
  934. 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 )
  935. 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 )
  936. 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 )
  937. 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 )
  938. 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 )
  939. 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 )
  940. 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 )
  941. 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 )
  942. 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 )
  943. 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 )
  944. 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 )
  945. 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 )
  946. Xuhong An et al.,
    Pressure-induced insulator-semiconductor transition in bilayer hexagonal boron nitride,
    Ceramics International 43 (2017) 6626-6630 ( abstract )
  947. Yayoi Fujimoto, Eiji Nakamachi, Yusuke Morita,
    Biocompatible Aurivillius-like layered ferroelectric BaIn2Ta2O9,
    Ceramics International 43 (2017) 7278-7281 ( abstract )
  948. 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 )
  949. Yong Pan, Bingcheng Zhou,
    ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties,
    Ceramics International 43 (2017) 8763-8768 ( abstract )
  950. 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 )
  951. 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 )
  952. 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 )
  953. 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 )
  954. 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 )
  955. Bingtian Tu, Hao Wang, Weimin Wang, Zhengyi Fu,
    Ab initio investigations of electronic structure, optical transparency, and elastic properties in X3Al2Si3O12 (X = Ca, Mg),
    Ceramics International 43 (2017) 15431-15436 ( abstract )
  956. Wenyan Zhai et al.,
    High pressure in-situ synthesis and physical properties of Cr3C2-Ni cermets,
    Ceramics International 43 (2017) 17202-17205 ( abstract )
  957. Xinming Xing et al.,
    Synthesis of Al4SiC4 powders via carbothermic reduction: Reaction and grain growth mechanisms,
    Journal of Advanced Ceramics 6 (2017) 351-359 ( abstract )
  958. 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 )
  959. A. Gueddouh,
    The effects of magnetic moment collapse under high pressure, on physical properties in mono-borides TMB (TM = Mn, Fe): a first-principles,
    Phase Transitions 90 (2017) 984-1000 ( abstract )
  960. Salah Tlili, Layachi Louail, Abdellah Bouguera, Khelifa Haddadi & Youcef Medkour,
    Contribution to the study of structural and elastic properties of wustite under pressure up to 140 GPa by pseudopotential calculations,
    Phase Transitions 90 (2017) 1229-1240 ( abstract )
  961. 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 )
  962. Peng Ma, Yong Pan, Juncheng Jiang & Shunguan Zhu,
    A Novel Energetic Perchlorate Amine Salt: Synthesis, Properties, and Density Functional Theory Calculation,
    Journal of Energetic Materials 35 (2017) 443-457 ( abstract )
  963. Sergey V. Bondarchuk & Boris F. Minaev,
    DFT design of polyguanidine – a unique two-dimensional material with high-energy density,
    Molecular Physics 115 (2017) 2423-2430 ( abstract )
  964. Lei Zhang & Jingfa Li,
    Terahertz investigations on photoisomerisable compounds,
    Molecular Physics 115 (2017) 2486-2494 ( abstract )
  965. 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 )
  966. Xuejin Li et al.,
    Insight of synergistic effect of different active metal ions in layered double hydroxides on their electrochemical behaviors,
    Electrochimica Acta 253 (2017) 302-310 ( abstract )
  967. Hiroaki Konishi, Taketoshi Minato, Takeshi Abe, Zempachi Ogumi,
    Difference of rate performance between discharge and charge reactions for bismuth fluoride electrode in lithium-ion battery,
    Journal of Electroanalytical Chemistry 806 (2017) 82-87 ( abstract )
  968. Marisol R. Arcos and Chumin Wang,
    Fluorine Etching in Porous Silicon: An Ab-Initio Molecular Dynamics Study,
    ECS Journal of Solid State Science and Technology 6 (2017) 172-177 ( abstract )
  969. 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 )
  970. 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 )
  971. Z. Souadia et al.,
    Hydrostatic pressure effects on the structural, elastic and thermodynamic properties of the complex transition metal hydrides A2OsH6 (A=Mg, Ca, Sr and Ba),
    High Pressure Research 37 (2017) 558-578 ( abstract )
  972. 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 )
  973. 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 )
  974. 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 )
  975. 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 )
  976. 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 )
  977. 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 )
  978. 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 )
  979. 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 )
  980. Yu-Chao Xia, Rui-Sheng Feng, Chuan-Sheng Wu,
    First-Principles Study on Band Structure of M-Doped TiO2 (M = Ag, Co, Cr, Mn, Sb, Zn),
    Journal of Nanoelectronics and Optoelectronics 12 (2018) 1181-1185 ( abstract )
  981. 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 )
  982. 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 )
  983. 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 )
  984. 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 )
  985. 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 )
  986. 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 )
  987. 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 )
  988. Valentina Cantatore, Itai Panas,
    Towards multifunctional coating in the boron-doped graphene/copper system,
    Carbon 115 (2017) 375-379 ( abstract )
  989. Yunqing Tang, Haiying Yang, Ping Yang,
    Investigation on the contact between graphdiyne and Cu (111) surface,
    Carbon 117 (2017) 246-251 ( abstract )
  990. 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 )
  991. 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 )
  992. 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 )
  993. 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 )
  994. 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 )
  995. Xiao Yu Chong, YeHua Jiang, Ming Yu Hu, Jing Feng,
    Elaborating the phases and mechanical properties of multiphase alloy: Experimental two-dimensional mapping combined with theoretical calculations,
    Materials Characterization 134 (2017) 347-353 ( abstract )
  996. 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 )
  997. 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 )
  998. Haitao Zhao et al.,
    Graphene-like MoS2 containing adsorbents for Hg0 capture at coal-fired power plants,
    Applied Energy 207 (2017) 254-264 ( abstract )
  999. Monir Hosseini Anvari, Qingxia Liu, Zhenghe Xu, Phillip Choi,
    Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study,
    Journal of Molecular Liquids 248 (2017) 634=642 ( abstract )
  1000. Zhi-Qi Lin et al.,
    Denitrification in an integrated bioelectro-photocatalytic system,
    Water Research 109 (2017) 88-93 ( abstract )
  1001. 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 )
  1002. 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 )
  1003. Yuhua Wang, Yunwei Feng, Qian Zhang, Dongfang Lu, Yuehua Hu,
    Flotation separation of diaspore from aluminosilicates using commercial oleic acids of different iodine values,
    International Journal of Mineral Processing 168 (2017) 95-101 ( abstract )
  1004. 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 )
  1005. 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 )
  1006. 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 )
  1007. 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 )
  1008. 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 )
  1009. 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 )
  1010. 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 )
  1011. Yun-Feng Zen et al.,
    Robust Hydrogenation of Nitrile and Nitro Groups to Primary Amines Using Ni2P as a Catalyst and Ammonia Borane under Ambient Conditions,
    Asian Journal of Organic Chemistry 6 (2017) 1589-1593 ( abstract )
  1012. 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 )
  1013. 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 )
  1014. 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 )
  1015. 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 )
  1016. 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 )
  1017. 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 )
  1018. Yan Wan et al.,
    Luminescent properties and first-principles calculations of (Cr,Ca):YAG crystals,
    Modern Physics Letters B 31 (2017) 1744070 ( abstract )
  1019. Ruike Yang, Bao Chai, Chuanshuai Zhu, Qun Wei and Zheng Du,
    First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure,
    Modern Physics Letters B 31 (2017) 1750349 ( abstract )
  1020. 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 )
  1021. 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 )
  1022. 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 )
  1023. 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 )
  1024. 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 )
  1025. 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 )
  1026. 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 )
  1027. 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 )
  1028. 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 )
  1029. 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 )
  1030. Limin Chen et al.,
    First-principles study of the high-pressure behavior of crystalline benzoic acid,
    International Journal of Modern Physics C 28 (2017) 1750125 ( abstract )
  1031. Tao Wang, Yan Liu, Wen Wen, Wei Guo, You Yin,
    The phosphorene under the external electronic field and strain,
    International Journal of Modern Physics C 28 (2017) 1750131 ( abstract )
  1032. Ying Guo, Yongcun Ding, Xingqiang Zhao, Qingqing Liu,
    Structural and electronic properties transitions induced by different pressures in crystalline nalidixic acid,
    International Journal of Modern Physics C 28 (2017) 1750147 ( abstract )
  1033. Chuan-Hui Zhang & Bao Chen,
    The chirality of metal-encapsulated silicene-like nanotubes,
    Fullerenes, Nanotubes and Carbon Nanostructures 25 (2017) 699-703 ( abstract )
  1034. Yong Pan,
    Insight into sulfur vacancy-induced insulator to metal transition of Li2S,
    Functional Materials Letters 10 (2017) 1750067 ( abstract )
  1035. 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 )
  1036. Zhen Zhao, Zhi Li, Linlin Lv,
    Quantum chemical calculations of thermodynamic and mechanical properties of the intermetallic phases in copper–scandium alloy,
    Journal of Theoretical and Computational Chemistry 16 (2017) 1750056 ( abstract )
  1037. 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 )
  1038. 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 )
  1039. 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 )
  1040. 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 )
  1041. Ryuichi Sase, Takuya Hoshina, Hiroaki Takeda and Takaaki Tsurumi,
    Effect of atomic vacancies on ionic polarization of nonstoichiometric strontium titanate ceramics,
    Japanese Journal of Applied Physics 56 (2017) 10PB11 ( abstract )
  1042. 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 )
  1043. Caihong Sun, Haizhou Yu, Wenjun Liu,
    Microstructure, mechanical properties and first-principles calculations of Mo2FeB2-based cermets with Mn addition,
    Journal of the Ceramic Society of Japan 125 (2017) 677-680 ( abstract )
  1044. Norio Saito et al.,
    Simulation of crystal and electronic structures of octahedral molybdenum cluster complex compound Cs2[Mo6Cl14] using various DFT functionals,
    Journal of the Ceramic Society of Japan 125 (2017) 753-759 ( abstract )
  1045. Hikaru Saito et al.,
    Supported Ga-oxide Catalyst for Dehydrogenation of Ethane,
    Journal of the Japan Petroleum Institute 60 (2017) 203-210 ( abstract )
  1046. 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 )
  1047. 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 )
  1048. Wei Cheng, Yan-Long Fu, Min-Ju Ying and Feng-Shou Zhang,
    Electronic Properties of Defects Induced by H Irradiation in Tantalum Phosphide,
    Chinese Physics Letters 34 (2017) 127101 ( abstract )
  1049. Quan Zhang et al.,
    Stability, elastic anisotropy, and electronic properties of Ca2C3,
    Chinese Physics B 26 (2017) 066201 ( abstract )
  1050. Chao-Jia Lv et al.,
    Structural, elastic, and vibrational properties of phase H: A first-principles simulation,
    Chinese Physics B 26 (2017) 067401 ( abstract )
  1051. Qianqian Lv et al.,
    Crystal structures and electronic properties of solid fluorine under high pressure,
    Chinese Physics B 26 (2017) 076103 ( abstract )
  1052. 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 )
  1053. Dan Huang et al.,
    Elastic properties of CaCO3 high pressure phases from first principles,
    Chinese Physics B 26 (2017) 089101 ( abstract )
  1054. 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 )
  1055. 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 )
  1056. 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 )
  1057. 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 )
  1058. Zhen-Yang Ma et al.,
    Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-SixGe3−xN4,
    Chinese Physics B 26 (2017) 126105 ( abstract )
  1059. Pei Yan, Xiao-Yu Chong, Ye-Hua Jiang and Jing Feng,
    Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd–based superalloys,
    Chinese Physics B 26 (2017) 126202 ( abstract )
  1060. 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 )
  1061. 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 )
  1062. 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 )
  1063. 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 )
  1064. 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 )
  1065. 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 )
  1066. 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 )
  1067. 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 )
  1068. M.A. Alam, M. Nuruzzaman, M.A.H. Shah, F. Parvin, M.A.K. Zilani,
    Structural, mechanical, electronic and thermal properties of the newly predicted NB2 from ab initio calculations,
    Chinese Journal of Physics 55 (2017) 2540-2547 ( abstract )
  1069. Yunpeng Guo, Jie Feng, Wenying Li,
    Effect of the Ni size on CH4/CO2 reforming over Ni/MgO catalyst: A DFT study,
    Chinese Journal of Chemical Engineering 25 (2017) 1442-1448 ( abstract )
  1070. 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 )
  1071. 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 )
  1072. 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 )
  1073. Gong An-Hua, Sun Yue-Ling,
    Solid-state Synthesis, Crystal and Band Structures, and Optical Properties of a Novel Ternary Sulfide Eu2Ga2S5,
    Chinese Journal of Structural Chemistry 36 (2017) 2115-2122 ( abstract )
  1074. Jianwei Che et al.,
    Selective suppression of toluene formation in solvent-free benzyl alcohol oxidation using supported Pd-Ni bimetallic nanoparticles,
    Chinese Journal of Catalysis 38 (2017) 1870-1879 ( abstract )
  1075. 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 )
  1076. Kaushik Joshi, Santanu Chaudhuri,
    Observation of deflagration wave in energetic materials using reactive molecular dynamics,
    Combustion and Flame 184 (2017) 20-29 ( abstract )
  1077. 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 )
  1078. 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 )
  1079. M. Kamruzzaman, Chaoping Liu, A. K. M. Farid Ul Islam, J. A. Zapien,
    A comparative study on the electronic and optical properties of Sb2Se3 thin film,
    Semiconductors 51 (2017) 1615-1624 ( abstract )
  1080. Sen Li et al.,
    Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations,
    Russian Journal of Physical Chemistry A 91 (2017) 2425-2430 ( abstract )
  1081. 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 )
  1082. P. Ma et al.,
    Synthesis, molecular dynamic simulation, and density functional theory insight into the cocrystal explosive of 2,4,6-trinitrotoluene/1,3,5-trinitrobenzene,
    Combustion, Explosion, and Shock Waves 53 (2017) 596-604 ( abstract )
  1083. 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 )
  1084. Qun Yang et al.,
    AlN/BP Heterostructure Photocatalyst for Water Splitting,
    IEEE Electron Device Letters 38 (2017) 145-148 ( abstract )
  1085. Jie Yang et al.,
    Nanosphere of Pb-modified bismuth-based borate photocatalysts,
    IET Micro & Nano Letters 12 (2017) 430-434 ( abstract )
  1086. Jun Hu, Denghui Ji, Wenqing Zha, Xiuling Li,
    Study of CH3NH3PbI2.75Cl0.25 photoelectric conversion material based on the first principle,
    IEEE 3rd Information Technology and Mechatronics Engineering Conference (2017) 817-820 ( abstract )
  1087. Hassan Sameie, Ali Asghar, Sabbagh Alvani, Naimeh Naseri,
    First-principles study on electronic and optical characteristics of zinc vanadate photocatalyst,
    IEEE 7th International Conference Nanomaterials: Application & Properties (2017) 03NE12 ( abstract )
  1088. Denghui Ji et al.,
    First-principles calculation for structural and optics properties of self-doped (CH3NH3)1−xPbI3 perovskite,
    IEEE 2nd Advanced Information Technology, Electronic and Automation Control Conference (2017) 320-323 ( abstract )
  1089. 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 )
  1090. Weifu Cen, Yinye Yang and Menghui Fan,
    First-principles study of the photovoltaic properties of orthorhombic Ca2Si1-xPx (0<x<0.5),
    IOP Conference Series: Materials Science and Engineering 207 (2017) 012077 ( abstract )
  1091. Lihua Xiao, Yuchang Su, Ping Peng and Dongsheng Tang,
    First-principles study of electronic, mechanical and optical properties of mixed valence SmB6,
    IOP Conference Series: Materials Science and Engineering 207 (2017) 012084 ( abstract )
  1092. 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 )
  1093. A Mujica, C J Pickard and R J Needs,
    New tetrahedral polymorphs of the group-14 elements,
    Journal of Physics: Conference Series 950 (2017) 042010 ( abstract )
  1094. Deepa Sharma, Neena Jaggi,
    Effect of co-doping on dielectric function spectra and static refractive indices of single-walled carbon nanotubes: A first principles study,
    Canadian Journal of Physics 95 (2017) 1194-1199 ( abstract )
  1095. N.A. Mahammedi, R. Belkad and M. Ferhat,
    A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba8Si46 Type I-clathrate,
    Acta Physica Polonica A 132 (2017) 836-838 ( abstract )
  1096. Mengjiang Xing, Binhua Li, Zhengtao Yu, Qi Chen,
    Elastic Anisotropic and Thermodynamic Properties of Two BC7 Phases,
    Acta Physica Polonica A 132 (2017) 1340-1346 ( abstract )
  1097. Bao-Sen Hou, Ke Liu, Xiao-Chun Mao, Jiao Tan, Xiao-Lin Zhou,
    Theoretical Calculations for Elastic and Thermodynamic Properties of NbN2 under High Pressure,
    Acta Physica Polonica A 132 (2017) 1363-1370 ( abstract )
  1098. 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 )
  1099. 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 )
  1100. 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 )
  1101. 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 )
  1102. Badis Bakri, Zied Driss, Saadi Berri, Rabah Khenata,
    First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn),
    Indian Journal of Physics 91 (2017) 1513-1523 ( abstract )
  1103. A.B.M. Mainul Bari, Saeed Rubaiee, Anas Ahmed, AKM Masud,
    A molecular dynamic study of change in thermodynamic functions of silicon FCC cell with the change in temperature,
    Journal of Naval Architecture and Marine Engineering 14 (2017) 93-100 ( abstract )
  1104. Guozheng Zhao, Xilin Yan,
    High pressure behavior of crystalline dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate: first-principles study,
    Quimica Nova 40 (2017) 1141-1148 ( abstract )
  1105. 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 )
  1106. 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 )
  1107. C. Xiang, J. X. Zhang, Y. Lu, D. Tian, C. Peng,
    Electronic and optical properties of the spinel oxides MgxZn1-xAl2O4 by first-principles calculations,
    Materials and Technology 51 (2017) 735-743 ( article )
  1108. Mi Zhong et al.,
    Vacancy defects in delafossite СuАlO2: First-principles calculations,
    Moscow University Physics Bulletin 72 (2017) 191-195 ( abstract )
  1109. 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 )
  1110. Haiguang Ruan, Fuxiang Huang, Zhaochao Zhang, Zhi Qian Chen,
    Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations,
    Materials Science-Medziagotyra 23 (2017) 307-312 ( article )
  1111. 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 )
  1112. Dan Liu, Yi-jie Wang, Yong-jun Xian, Shu-ming Wen,
    Electronic structure and flotability of gold-bearing pyrite: A density functional theory study,
    Journal of Central South University 24 (2017) 2288-2293 ( abstract )
  1113. Yue-zhen Zhou et al.,
    Volatilization behaviors of molybdenum and sulfur in vacuum decomposition of molybdenite concentrate,
    Journal of Central South University 24 (2017) 2542–2549 ( abstract )
  1114. C.S. Mkhonto, H.R. Chauke, P.E. Ngoepe,
    First-principles studies of Fe-Al-X (X = Pt, Ru) alloys,
    Journal of the Southern African Institute of Mining and Metallurgy 117 (2017) 963-967 ( abstract )
  1115. 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 )
  1116. 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 )
  1117. 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 )
  1118. D. T. Mustaffa, N. Kamarulzaman, M. F. M. Taib, R. Rusdi and A. B. Ibrahim,
    Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method,
    AIP Conference Proceedings 1877 (2017) 080005 ( abstract )
  1119. 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 )
  1120. Hu Xinglei,
    Experiment and Mechanism Study on the Effect of Coal Ash on the Capture of Alkali Metals in Zhundong Coal,
    In: ASME 2017 Power Conference (2017) V001T04A044 ( abstract )
  1121. 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 )
  1122. Barbara Szpunar, Linu Malakkal, Ericmoore Jossou, Jerzy A. Szpunar,
    First Principles Investigations of Alternative Nuclear Fuels,
    Energy Materials 2017 (2017) 367-376 ( abstract )
  1123. 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 )
  1124. Qiang Zhao, Zheng Zhang, Yang Li and Xiaoping Ouyang,
    Diffusion of Fission Gas in Uranium Dioxide: A First-Principles Study,
    ASME Proc. 2017 25th International Conference on Nuclear Engineering (2017) V003T02A053 ( abstract )
  1125. Jun Hu, Chaoming Wang, Tiantian Wang, Maosheng Zheng, Xiaoxun Ma,
    Density functional theory analysis of chromium doped on Fe(00-1) plane five typical corrosive particles,
    In: 2nd Int. Conf. on New Energy and Renewable Resources (2017) 12-19 ( abstract )
  1126. Shaohua Zhang, Zhengxin Yan, Anhong Hou, Meiling Men,
    Intergrading effect of investigation of Carbon monoxide adsorbing on Al-doped SiC(001) Surface,
    In: Advances in Engineering Research 150 (2017) 334-342 ( abstract )
  1127. Chunjie Wang, Xue Li, Yue Wang,
    First-Principles Calculations on Electronic and Elastic Properties of CuInS2 And CuInSe2 at Ambient Pressure,
    In: Advances in Intelligent Systems Research 156 (2017) 176-180 ( abstract )

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