BIOVIA Materials Studio

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CASTEP Scientific References - 2013

  1. Chao Jiang & Srivilliputhur G. Srinivasan,
    Unexpected strain-stiffening in crystalline solids,
    Nature 496 (2013) 339–342 ( abstract )
  2. J.R. Kermode et al.,
    Macroscopic scattering of cracks initiated at single impurity atoms,
    Nature Communications 4 (2013) 2441 ( abstract )
  3. Wei Liu, Sergey N. Filimonov, Javier Carrasco & Alexandre Tkatchenko,
    Molecular switches from benzene derivatives adsorbed on metal surfaces,
    Nature Communications 4 (2013) 2569 ( abstract )
  4. D. J. Voneshen et al.,
    Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate,
    Nature Materials 12 (2013) 1028–1032 ( abstract )
  5. Yan-Ling Pei et al.,
    High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO,
    NPG Asia Materials 5 (2013) e47 ( abstract )
  6. Zongyan Zhao et al.,
    First-principles study on the doping effects of nitrogen on the electronic structure and optical properties of Cu2O,
    RSC Advances 3 (2013) 84–90 ( abstract )
  7. Peng Zhang, Sheng-Hao Han, Hui Yua and Yang Liu,
    A calculating proof on hydrogen bonding in ordinary ice by the first-principles density functional theory,
    RSC Advances 3 (2013) 6646–6649 ( abstract )
  8. Riccarda Caputo,
    Exploring the structure-composition phase space of lithium borocarbide, LixBC for x ≤ 1,
    RSC Advances 3 (2013) 10230–10241 ( abstract )
  9. C. Zhang and P. D. Bristowe,
    First principles calculations of oxygen vacancy formation in barium-strontium-cobalt-ferrite,
    RSC Advances 3 (2013) 12267–12274 ( abstract )
  10. Gaeatan Bonnard et al.,
    Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties,
    RSC Advances 3 (2013) 19081–19096 ( abstract )
  11. Xiaoli Tan, Xuemei Ren, Jiaxing Lia and Xiangke Wang,
    Theoretical investigation of uranyl ion adsorption on hydroxylated γ-Al2O3 surfaces,
    RSC Advances 3 (2013) 19551–19559 ( abstract )
  12. G. J. Li et al.,
    Role of covalent hybridization in the martensitic structure and magnetic properties of shape-memory alloys: The case of Ni50Mn5+xGa35-xCu10,
    Applied Physics Letters 102 (2013) 062407 ( abstract )
  13. Jia Li, Hongdong Li, Zhigang Wang, and Guangtian Zou,
    Structure, magnetic, and electronic properties of hydrogenated two-dimensional diamond films,
    Applied Physics Letters 102 (2013) 073114 ( abstract )
  14. Yuzheng Guo, Liang Lin, and John Robertson,
    Nitrogen passivation at GaAs:Al2O3 interfaces,
    Applied Physics Letters 102 (2013) 091606 ( abstract )
  15. Takashi Yamamoto and Teruyasu Mizoguchi,
    The influence of neighboring vacancies and their charge state on the atomic migration of LaAlO3,
    Applied Physics Letters 102 (2013) 211910 ( abstract )
  16. Ran He et al.,
    Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement,
    Applied Physics Letters 102 (2013) 231904 ( abstract )
  17. J. Feng, B. Xiao, W. Pan, Y. H. Jiang, and R. Zhou,
    LiRE2Si3 (RE = Nd, Sm, and Eu) as potential photovoltaic materials,
    Applied Physics Letters 103 (2013) 013902 ( abstract )
  18. Jinping Li, Jiecai Han, Songhe Meng, Hantao Lu, and Takami Tohyama,
    Optical properties of monoclinic HfO2 studied by first-principles local density approximation + U approach,
    Applied Physics Letters 103 (2013) 071916 ( abstract )
  19. D. Liu, Y. Guo, L. Fang and J. Robertson,
    Sulfur vacancies in monolayer MoS2 and its electrical contacts,
    Applied Physics Letters 103 (2013) 183113 ( abstract )
  20. Jian Li et al.,
    Interfacial properties and electronic structure of β-SiC(111)/α-Ti(0001): A first principle study,
    Journal of Applied Physics 113 (2013) 023516 ( abstract )
  21. Ming-Hsien Lee et al.,
    Electronic band structures of Ge1-xSnx semiconductors: A first-principles density functional theory study,
    Journal of Applied Physics 113 (2013) 063517 ( abstract )
  22. Yanchun Li et al.,
    High pressure-induced phase transitions in CdS up to 1 Mbar,
    Journal of Applied Physics 113 (2013) 083509 ( abstract )
  23. Chao Gao, Xiangyang Ma, Jianjiang Zhao, and Deren Yang,
    Effect of tin on point defects and oxygen precipitation in Czochralski silicon: Experimental and theoretical studies,
    Journal of Applied Physics 113 (2013) 093511 ( abstract )
  24. Jianqing Yang et al.,
    Investigation of skutterudite MgyCo4Sb12: High pressure synthesis and thermoelectric properties,
    Journal of Applied Physics 113 (2013) 113703 ( abstract )
  25. H. Li, L. Lin, and J. Robertson,
    Defect energy levels in La and Hf germanates on Ge,
    Journal of Applied Physics 113 (2013) 124101 ( abstract )
  26. Liang Lin, Yuzheng Guo, Roland Gillen, and John Robertson,
    Chemical trends of defects at HfO2:GaAs and Al2O3:GaAs/InAs/InP/GaSb interfaces,
    Journal of Applied Physics 113 (2013) 134103 ( abstract )
  27. Xinpeng Zhang et al.,
    Impact of rapid thermal processing on oxygen precipitation in heavily arsenic and antimony doped Czochralski silicon,
    Journal of Applied Physics 113 (2013) 163510 ( abstract )
  28. P. J. Hasnip, J. H. Smith, and V. K. Lazarov,
    Ab initio studies of disorder in the full Heusler alloy Co2FexMn1-xSi,
    Journal of Applied Physics 113 (2013) 17B106 ( abstract )
  29. P. Maleeswaran, D. Nagulapally, R. P. Joshi, and A. K. Pradhan,
    Leakage current in high dielectric oxides: Role of defect-induced energies,
    Journal of Applied Physics 113 (2013) 184504 ( abstract )
  30. A. Bautista-Hernandez et al.,
    Structural and vibrational stability of M and Z phases of silicon and germanium from first principles,
    Journal of Applied Physics 113 (2013) 193504 ( abstract )
  31. Zhi-qiang Bao, Jun-jie Shi, and Min Zhang,
    Ferromagnetism, adatom effect, and edge reconstruction induced by Klein boundary in graphene nanoribbons,
    Journal of Applied Physics 113 (2013) 194302 ( abstract )
  32. Hsin-Yi Lee and John Robertson,
    Doping and compensation in Nb-doped anatase and rutile TiO2,
    Journal of Applied Physics 113 (2013) 213706 ( abstract )
  33. Ke Liu, Shan-Min Wang, Xiao-Lin Zhou, and Jing Chang,
    Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure,
    Journal of Applied Physics 114 (2013) 063512 ( abstract )
  34. Sandeep Kumar Jain and Pankaj Srivastava,
    Optical properties of hexagonal boron nanotubes by first-principles calculation,
    Journal of Applied Physics 114 (2013) 073514 ( abstract )
  35. G. Tse et al.,
    Non-linear piezoelectricity in zinc blende GaAs and InAs semiconductors,
    Journal of Applied Physics 114 (2013) 073515 ( abstract )
  36. Z. J. Yang et al.,
    Origin of c-axis ultraincompressibility of Zr2InC above 70 GPa via first-principles,
    Journal of Applied Physics 114 (2013) 083506 ( abstract )
  37. D. Liu, Y. Guo, L. Lin, and J. Robertson,
    First-principles calculations of the electronic structure and defects of Al2O3,
    Journal of Applied Physics 114 (2013) 083704 ( abstract )
  38. Zhi-Gang Shao, Xue-Sheng Ye, Lei Yang and Cang-Long Wang,
    First-principles calculation of intrinsic carrier mobility of silicene,
    Journal of Applied Physics 114 (2013) 093712 ( abstract )
  39. Yan-Kun Dou, Jing-Bo Li, Hai-Bo Jin, Xiao-Yong Fang and Mao-Sheng Cao,
    Enhanced photoconductivity of 3C-SiC by Al/N codoping,
    Journal of Applied Physics 114 (2013) 104901 ( abstract )
  40. Po-Liang Liu and Jia-Yang Hong,
    Double-shell C60/C240 fullerenes with Stone-Wales defects for hydrogen storage: An ab initio study,
    Journal of Applied Physics 114 (2013) 114301 ( abstract )
  41. Lu Wang et al.,
    Electronic structures and properties of lanthanide hexaboride nanowires,
    Journal of Applied Physics 114 (2013) 143709 ( abstract )
  42. Viacheslav Golovanov, Viktoria Golovanova, Mikael Kuisma and Tapio T. Rantala,
    Electron spin resonance parameters of cation vacancies in tin dioxide doped with fluorine and hydrogen,
    Journal of Applied Physics 114 (2013) 143907 ( abstract )
  43. Chonglong Yu, Yuhang Ren, Zhuo Chen and Kai Shum,
    First-principles study of structural phase transitions in CsSnI3,
    Journal of Applied Physics 114 (2013) 163505 ( abstract )
  44. Jian Li et al.,
    First-principles study of stability and properties on β-SiC/TiC(111) interface,
    Journal of Applied Physics 114 (2013) 163522 ( abstract )
  45. Yuelei Bai, Xiaodong He, Rongguo Wang and Chuncheng Zhu,
    An ab initio study on compressibility of Al-containing MAX-phase carbides,
    Journal of Applied Physics 114 (2013) 173709 ( abstract )
  46. E. M. Benecha and E. B. Lombardi,
    First principles study of Fe in diamond: A diamond-based half metallic dilute magnetic semiconductor,
    Journal of Applied Physics 114 (2013) 223703 ( abstract )
  47. S. T. Zhou et al.,
    Effects of structure distortion on optical phonon properties of crystalline beta-BaTeMo2O9 - A novel nonlinear optical material: Infrared and Raman spectra as well as first-principles calculations,
    Journal of Applied Physics 114 (2013) 233505 ( abstract )
  48. S. Blomberg et al.,
    In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap,
    Physical Review Letters 110 (2013) 117601 ( abstract )
  49. G. Baldi et al.,
    Emergence of Crystal-like Atomic Dynamics in Glasses at the Nanometer Scale,
    Physical Review Letters 110 (2013) 185503 ( abstract )
  50. Hiroshi Fujihisa et al.,
    Ca-VII: A Chain Ordered Host-Guest Structure of Calcium above 210 GPa,
    Physical Review Letters 110 (2013) 235501 ( abstract )
  51. Chris J. Pickard, Miguel Martinez-Canales and Richard J. Needs,
    Decomposition and Terapascal Phases of Water Ice,
    Physical Review Letters 110 (2013) 245701 ( abstract )
  52. Zamaan Raza, Chris J. Pickard, Carlos Pinilla, and A. Marco Saitta,
    High Energy Density Mixed Polymeric Phase from Carbon Monoxide and Nitrogen,
    Physical Review Letters 111 (2013) 235501 ( abstract )
  53. Bohdan Schatschneider et al.,
    Electrodynamic response and stability of molecular crystals,
    Physical Review B 87 (2013) 060104 ( abstract )
  54. A. P. Litvinchuk, Phoung Doan, Zhongjia Tang, and Arnold M. Guloy,
    Lattice dynamics of Ti-based pnictide superconductors Ba1-xNaxTi2Sb2O,
    Physical Review B 87 (2013) 064505 ( abstract )
  55. N. D. Todorov et al.,
    Raman spectroscopy and lattice dynamical calculations of Sc2O3 single crystals,
    Physical Review B 87 (2013) 104301 ( abstract )
  56. V. G. Hadjiev, D. De, H. B. Peng, J. Manongdo, and A. M. Guloy,
    Phonon probe of local strains in SnSxSe2-x mixed crystals,
    Physical Review B 87 (2013) 104302 ( abstract )
  57. Roland Gillen, Stewart J. Clark, and John Robertson,
    Nature of the electronic band gap in lanthanide oxides,
    Physical Review B 87 (2013) 125116 ( abstract )
  58. Bartomeu Monserrat, N. D. Drummond, and R. J. Needs,
    Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress,
    Physical Review B 87 (2013) 144302 ( abstract )
  59. Alexander V. Kolobov, Paul Fons, and Junji Tominaga,
    Local instability of p-type bonding makes amorphous GeTe a lone-pair semiconductor,
    Physical Review B 87 (2013) 155204 ( abstract )
  60. Alexander V. Kolobov, Paul Fons, Junji Tominaga, and Stanford R. Ovshinsky,
    Vacancy-mediated three-center four-electron bonds in GeTe-Sb2Te3 phase-change memory alloys,
    Physical Review B 87 (2013) 165206 ( abstract )
  61. Andrew J. Morris, R. J. Needs, Elodie Salager, C. P. Grey, and Chris J. Pickard,
    Lithiation of silicon via lithium Zintl-defect complexes from first principles,
    Physical Review B 87 (2013) 174108 ( abstract )
  62. Ioan B. Magdau and Graeme J. Ackland,
    Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics,
    Physical Review B 87 (2013) 174110 ( abstract )
  63. V. Zolyomi, N. D. Drummond, and V. I. Fal'ko,
    Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides,
    Physical Review B 87 (2013) 195403 ( abstract )
  64. T. P. Hardcastle et al.,
    Mobile metal adatoms on single layer, bilayer, and trilayer graphene: An ab initio DFT study with van der Waals corrections correlated with electron microscopy data,
    Physical Review B 87 (2013) 195430 ( abstract )
  65. G. Mercurio et al.,
    Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111),
    Physical Review B 88 (2013) 035421 ( abstract )
  66. Andor Kormanyos et al.,
    Monolayer MoS2: Trigonal warping, the Γ valley, and spin-orbit coupling effects,
    Physical Review B 88 (2013) 045416 ( abstract )
  67. Albert P. Bartok, Michael J. Gillan, Frederick R. Manby, and Gabor Csanyi,
    Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water,
    Physical Review B 88 (2013) 054104 ( abstract )
  68. Jianhui Zhang et al.,
    Fluctuant magnetism in metal oxide nanocrystals capped with surfactants,
    Physical Review B 88 (2013) 085437 ( abstract )
  69. V. G. Ivanov et al.,
    Phonon and magnon Raman scattering in CuB2O4,
    Physical Review B 88 (2013) 094301 ( abstract )
  70. Ashkan Salamat et al.,
    High-pressure structural transformations of Sn up to 138 GPa: Angle-dispersive synchrotron x-ray diffraction study,
    Physical Review B 88 (2013) 104104 ( abstract )
  71. Shi-Yu Liu et al.,
    Bonding, stability, and electronic properties of the BC3 honeycomb monolayer structure on NbB2(0001),
    Physical Review B 88 (2013) 115434 ( abstract )
  72. Keith Refson, Barbara Montanari, Pavlin D. Mitev, Kersti Hermansson, Nicholas M. Harrison,
    Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2",
    Physical Review B 88 (2013) 136101 ( abstract )
  73. C. R. Hsing, P. Lopez Rios, R. J. Needs, and C. M. Wei,
    Quantum Monte Carlo studies of 13-atom simple metallic clusters,
    Physical Review B 88 (2013) 165412 ( abstract )
  74. C. J. Aas et al.,
    Exchange coupling and magnetic anisotropy at Fe/FePt interfaces,
    Physical Review B 88 (2013) 174409 ( abstract )
  75. Bing Xiao et al.,
    Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr,
    Physical Review B 88 (2013) 184103 ( abstract )
  76. Yuan-Yuan Qi, Zhen-Wei Niu, Cai Cheng, Yan Cheng,
    Structural and elastic properties of Ce2O3 under pressure from LDA+U method,
    Frontiers of Physics 8 (2013) 405–411 ( abstract )
  77. Weiqing Zheng et al.,
    Experimental and Theoretical Investigation of Molybdenum Carbide and Nitride as Catalysts for Ammonia Decomposition,
    Journal of the American Chemical Society 135 (2013) 3458–3464 ( abstract )
  78. Cornelius Gahl et al.,
    Coverage- and Temperature-Controlled Isomerization of an Imine Derivative on Au(111),
    Journal of the American Chemical Society 135 (2013) 4273–4281 ( abstract )
  79. Darren H. Brouwer et al.,
    A General Protocol for Determining the Structures of Molecularly Ordered but Noncrystalline Silicate Frameworks,
    Journal of the American Chemical Society 135 (2013) 5641–5655 ( abstract )
  80. Yutaka Maeda et al.,
    Helicity-Selective Photoreaction of Single-Walled Carbon Nanotubes with Organosulfur Compounds in the Presence of Oxygen,
    Journal of the American Chemical Society 135 (2013) 6356–6362 ( abstract )
  81. Simon J. Hibble et al.,
    Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion,
    Journal of the American Chemical Society 135 (2013) 16478–16489 ( abstract )
  82. Xiao Zhang et al.,
    From 1D Chain to 3D Network: A New Family of Inorganic-Organic Hybrid Semiconductors MO3(L)x (M = Mo, W; L = Organic Linker) Built on Perovskite-like Structure Modules,
    Journal of the American Chemical Society 135 (2013) 17401-17407 ( abstract )
  83. Maria Baias et al.,
    De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography,
    Journal of the American Chemical Society 135 (2013) 17501-17507 ( abstract )
  84. Guohong Zou et al.,
    CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p-π Interaction,
    Journal of the American Chemical Society 135 (2013) 18560-18566 ( abstract )
  85. Anthony M. Reilly and Alexandre Tkatchenko,
    Seamless and Accurate Modeling of Organic Molecular Materials,
    J. Phys. Chem. Lett. 4 (2013) 1028–1033 ( abstract )
  86. Barbara A. J. Lechner et al.,
    Jumping, Rotating, and Flapping: The Atomic-Scale Motion of Thiophene on Cu(111),
    J. Phys. Chem. Lett. 4 (2013) 1953–1958 ( abstract )
  87. Kevin M. N. Burgess, Yang Xu, Matthew C. Leclerc, and David L. Bryce,
    Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through 25Mg Solid-State NMR Spectroscopy,
    J. Phys. Chem. A 117 (2013) 6561–6570 ( abstract )
  88. Anna V. Beletskaya, Daria A. Pichugina, Alexander F. Shestakov, and Nikolay E. Kuz'menko,
    Formation of H2O2 on Au20 and Au19Pd Clusters: Understanding the Structure Effect on the Atomic Level,
    J. Phys. Chem. A 117 (2013) 6817–6829 ( abstract )
  89. Bohdan Schatschneider, Stephen Monaco, Alexandre Tkatchenko, and Jian-Jie Liang,
    Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes,
    J. Phys. Chem. A 117 (2013) 8323–8331 ( abstract )
  90. M. A. Moreno et al.,
    The Structure and Spectroscopy of Cyanate and Bicarbonate Ions. Astrophysical Implications,
    J. Phys. Chem. A 117 (2013) 9564–9573 ( abstract )
  91. Qianku Hu et al.,
    MXene: A New Family of Promising Hydrogen Storage Medium,
    J. Phys. Chem. A 117 (2013) 14253-14260 ( abstract )
  92. Martin Dracinsky et al.,
    Resolution of Organic Polymorphic Crystals by Raman Spectroscopy,
    J. Phys. Chem. B 117 (2013) 7297–7307 ( abstract )
  93. Xianqi Kong et al.,
    Solid-State 17O NMR of Pharmaceutical Compounds: Salicylic Acid and Aspirin,
    J. Phys. Chem. B 117 (2013) 9643–9654 ( abstract )
  94. Vladimir K. Michaelis, Bjorn Corzilius, Albert A. Smith, and Robert G. Griffin,
    Dynamic Nuclear Polarization of 17O: Direct Polarization,
    J. Phys. Chem. B 117 (2013) 14894–14906 ( abstract )
  95. Hubert Jean-Ruel et al.,
    Ring-Closing Reaction in Diarylethene Captured by Femtosecond Electron Crystallography,
    J. Phys. Chem. B 117 (2013) 15894-15902 ( abstract )
  96. Michael Busch, Elisabet Ahlberg, and Itai Panas,
    Water Oxidation on MnOx and IrOx: Why Similar Performance?
    J. Phys. Chem. C 117 (2013) 288–292 ( abstract )
  97. Karen E. Johnston, Martin R. Mitchell, Frederic Blanc, Philip Lightfoot, and Sharon E. Ashbrook,
    Structural Study of La1-xYxScO3, Combining Neutron Diffraction, Solid-State NMR, and First-Principles DFT Calculations,
    J. Phys. Chem. C 117 (2013) 2252–2265 ( abstract )
  98. Zhe She et al.,
    Accommodation of Lattice Mismatch in a Thiol Self-Assembled Monolayer,
    J. Phys. Chem. C 117 (2013) 4647–4656 ( abstract )
  99. Q. Q. Dai, Y. F. Zhu, and Q. Jiang,
    Electronic and Magnetic Engineering in Zigzag Graphene Nanoribbons Having a Topological Line Defect at Different Positions with or without Strain,
    J. Phys. Chem. C 117 (2013) 4791–4799 ( abstract )
  100. Cong Ye, Shan Hu, Wei Yan, Jinming Duan, and Chuanyong Jing,
    Insights into Propranolol Adsorption on TiO2: Spectroscopic and Molecular Modeling Study,
    J. Phys. Chem. C 117 (2013) 5785–5791 ( abstract )
  101. Feng Ke et al.,
    High-Pressure Electrical-Transport Properties of SnS: Experimental and Theoretical Approaches,
    J. Phys. Chem. C 117 (2013) 6033–6038 ( abstract )
  102. Zongyan Zhao, Zhaosheng Li, and Zhigang Zou,
    Water Adsorption and Decomposition on N/V-Doped Anatase TiO2 (101) Surfaces,
    J. Phys. Chem. C 117 (2013) 6172–6184 ( abstract )
  103. Nilesh Mazumder et al.,
    Enhanced Ultraviolet Emission from Mg Doped SnO2 Nanocrystals at Room Temperature and Its Modulation upon H2 Annealing,
    J. Phys. Chem. C 117 (2013) 6454–6461 ( abstract )
  104. Victor V. Atuchin et al.,
    Structural, Spectroscopic, and Electronic Properties of Cubic G0-Rb2KTiOF5 Oxyfluoride,
    J. Phys. Chem. C 117 (2013) 7269–7278 ( abstract )
  105. Ruben Gonzalez-Moreno et al.,
    Role of the Anchored Groups in the Bonding and Self-Organization of Macrocycles: Carboxylic versus Pyrrole Groups,
    J. Phys. Chem. C 117 (2013) 7661–7668 ( abstract )
  106. Junjie Wang and Isabelle Lefebvre,
    Germanium Growth Orientation on SrTiO3 (001) 2x1 Surface: Role of Surface Reduction,
    J. Phys. Chem. C 117 (2013) 9887–9894 ( abstract )
  107. Jeffrey Yue Xuchuan Jiang, and Aibing Yu,
    Adsorption of the OH Group on SnO2(110) Oxygen Bridges: A Molecular Dynamics and Density Functional Theory Study,
    J. Phys. Chem. C 117 (2013) 9962–9969 ( abstract )
  108. Wei Geng, Xuefei Zhao, Huanxiang Liu, and Xiaojun Yao,
    Influence of Interface Structure on the Properties of ZnO/Graphene Composites: A Theoretical Study by Density Functional Theory Calculations,
    J. Phys. Chem. C 117 (2013) 10536–10544 ( abstract )
  109. Dmytro V. Dudenko et al.,
    Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids,
    J. Phys. Chem. C 117 (2013) 12258–12265 ( abstract )
  110. M. K. Bradley, J. Robinson, and D. P. Woodruff,
    Identifying the Azobenzene/Aniline Reaction Intermediate on TiO2-(110): A DFT Study,
    J. Phys. Chem. C 117 (2013) 12591–12599 ( abstract )
  111. Jun Zhou, Gang Chen, Kai Wu, and Yonghong Cheng,
    Interaction of La2NiO4 (100) Surface with Oxygen Molecule: A First-Principles Study,
    J. Phys. Chem. C 117 (2013) 12991–12999 ( abstract )
  112. Yuanzheng Chen et al.,
    Exploring High-Pressure Lithium Beryllium Hydrides: A New Chemical Perspective,
    J. Phys. Chem. C 117 (2013) 13879–13886 ( abstract )
  113. Qing Tang and Zhen Zhou,
    Electronic Properties of π-Conjugated Nickel Bis(dithiolene) Network and Its Addition Reactivity with Ethylene,
    J. Phys. Chem. C 117 (2013) 14125–14129 ( abstract )
  114. Ye Yang, Liangliang Li, and Wenkai Li,
    Plasmon Absorption of Au-in-CoAl2O4 Linear Nanopeapod Chains,
    J. Phys. Chem. C 117 (2013) 14142–14148 ( abstract )
  115. Xin Su et al.,
    Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Bi2ZnOB2O6,
    J. Phys. Chem. C 117 (2013) 14149–14157 ( abstract )
  116. Hongtao Gao, Xiaohui Li, Jie Lv, and Guangjun Liu,
    Interfacial Charge Transfer and Enhanced Photocatalytic Mechanisms for the Hybrid Graphene/Anatase TiO2(001) Nanocomposites,
    J. Phys. Chem. C 117 (2013) 16022–16027 ( abstract )
  117. Qiong Wu, Weihua Zhu, and Heming Xiao,
    Structural Transformations and Absorption Properties of Crystalline 7-Amino-6-nitrobenzodifuroxan under High Pressures,
    J. Phys. Chem. C 117 (2013) 16830–16839 ( abstract )
  118. Jing Hui He, Wei Mao, Jing Kun Gao, and Guo Qin Xu,
    Theoretical Investigation of Ge(100) Nitridation by Nitric Oxide: Monomeric or Dimeric Dissociation?
    J. Phys. Chem. C 117 (2013) 17111–17118 ( abstract )
  119. Elisa Carignani, Silvia Borsacchi, Jonathan P. Bradley, Steven P. Brown, and Marco Geppi,
    Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study,
    J. Phys. Chem. C 117 (2013) 17731–17740 ( abstract )
  120. Jing Hui He, Wei Mao, Jia Qiang Gu, Guo Qin Xu, and Eng Soon Tok,
    Self-Assembled Molecular Wires and Highly Ordered Monolayer: Thiazole on Ge(100),
    J. Phys. Chem. C 117 (2013) 19115-19118 ( abstract )
  121. Otello M. Roscioni, John M. Dyke, and John Evans,
    Structural Characterization of Supported RhI(CO)2/γ-Al2O3 Catalysts by Periodic DFT Calculations,
    J. Phys. Chem. C 117 (2013) 19464-19470 ( abstract )
  122. Alberto J. Fernandez-Carrion et al.,
    Crystal Structure and Luminescent Properties of Eu3+-Doped A-La2Si2O7 Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis,
    J. Phys. Chem. C 117 (2013) 20876–20886 ( abstract )
  123. Vijay Kumar Gudelli, V. Kanchana, S. Appalakondaiah, G. Vaitheeswaran, and M. C. Valsakumar,
    Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study,
    J. Phys. Chem. C 117 (2013) 21120–21131 ( abstract )
  124. Lin Cui et al.,
    Prediction of Novel SiCN Compounds: First-Principles Calculations,
    J. Phys. Chem. C 117 (2013) 21943–21948 ( abstract )
  125. Danping Wang et al.,
    Improving Photocatalytic H2 Evolution of TiO2 via Formation of {001}-{010} Quasi-Heterojunctions,
    J. Phys. Chem. C 117 (2013) 22894–22902 ( abstract )
  126. Hongwei Huang, Ying He, Zheshuai Lin, Lei Kang, and Yihe Zhang,
    Two Novel Bi-Based Borate Photocatalysts: Crystal Structure, Electronic Structure, Photoelectrochemical Properties, and Photocatalytic Activity under Simulated Solar Light Irradiation,
    J. Phys. Chem. C 117 (2013) 22986–22994 ( abstract )
  127. Chiara Ferrara et al.,
    Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation,
    J. Phys. Chem. C 117 (2013) 23451–23458 ( abstract )
  128. Trevor P. Hardcastle, Che R. Seabourne, Rik M. D. Brydson, Ken J. T. Livi, and Andrew J. Scott,
    Energy of Step Defects on the TiO2 Rutile (110) Surface: An ab initio DFT Methodology,
    J. Phys. Chem. C 117 (2013) 23766–23780 ( abstract )
  129. Michael Fischer and Robert G. Bell,
    Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models,
    J. Phys. Chem. C 117 (2013) 24446–24454 ( abstract )
  130. Yongtao Zou, Steeve Greaux, Tetsuo Irifune, Baosheng Li, and Yuji Higo,
    Unusual Pressure Effect on the Shear Modulus in MgAl2O4 Spinel,
    J. Phys. Chem. C 117 (2013) 24518–24526 ( abstract )
  131. Takayuki Semoto, Yuta Tsuji, Hiromasa Tanaka, and Kazunari Yoshizawa,
    Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin,
    J. Phys. Chem. C 117 (2013) 24830-24835 ( abstract )
  132. Lei Kang et al.,
    Prospects for Fluoride Carbonate Nonlinear Optical Crystals in the UV and Deep-UV Regions,
    J. Phys. Chem. C 117 (2013) 25684-25692 ( abstract )
  133. Alexandre A. Arnold et al.,
    Structure of NaYF4 Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study,
    J. Phys. Chem. C 117 (2013) 25733-25741 ( abstract )
  134. Payam Kaghazchi,
    Theoretical studies of lithium incorporation into α-Sn(100),
    Journal of Chemical Physics 138 (2013) 054706 ( abstract )
  135. Luke A. O'Dell and Andreas Brinkmann,
    14N overtone NMR spectra under magic angle spinning: Experiments and numerically exact simulations,
    Journal of Chemical Physics 138 (2013) 064201 ( abstract )
  136. Frederic A. Perras and David L. Bryce,
    Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR,
    Journal of Chemical Physics 138 (2013) 174202 ( abstract )
  137. N. Yedukondalu, Vikas D. Ghule, and G. Vaitheeswaran,
    Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study,
    Journal of Chemical Physics 138 (2013) 174701 ( abstract )
  138. S. Appalakondaiah, G. Vaitheeswaran, and S. Lebegue,
    A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane,
    Journal of Chemical Physics 138 (2013) 184705 ( abstract )
  139. Reinhard J. Maurer and Karsten Reuter,
    Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT),
    Journal of Chemical Physics 139 (2013) 014708 ( abstract )
  140. Anthony M. Reilly and Alexandre Tkatchenko,
    Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals,
    Journal of Chemical Physics 139 (2013) 024705 ( abstract )
  141. Alvaro Ruiz-Serrano and Chris-Kriton Skylaris,
    A variational method for density functional theory calculations on metallic systems with thousands of atoms,
    Journal of Chemical Physics 139 (2013) 054107 ( abstract )
  142. Cory W. Farley, Michelle L. Pantoya, Martin Losada, and Santanu Chaudhuri,
    Linking molecular level chemistry to macroscopic combustion behavior for nano-energetic materials with halogen containing oxides,
    Journal of Chemical Physics 139 (2013) 074701 ( abstract )
  143. Niccolo R. C. Corsini, Andrea Greco, Nicholas D. M. Hine, Carla Molteni, and Peter D. Haynes,
    Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory,
    Journal of Chemical Physics 139 (2013) 084117 ( abstract )
  144. Xiaoli Wang et al.,
    Polymerization of nitrogen in lithium azide,
    Journal of Chemical Physics 139 (2013) 164710 ( abstract )
  145. Jinliang Ning et al.,
    Pressure-induced pseudoatom bonding collapse and isosymmetric phase transition in Zr2Cu: First-principles predictions,
    Journal of Chemical Physics 139 (2013) 234504 ( abstract )
  146. M. J. Gillan, D. Alfe, A. P. Bartok and G. Csanyi,
    First-principles energetics of water clusters and ice: A many-body analysis,
    Journal of Chemical Physics 139 (2013) 244504 ( abstract )
  147. Motohiro Yuasa & Mamoru Mabuchi,
    First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining,
    Philosophical Magazine 93 (2013) 635-647 ( abstract )
  148. Fei Sun, Jianxin Zhang, Shengcheng Mao & Xiaodong Han,
    First-principles studies of the structural and electronic properties of the C14 Laves phase XCr2 (X=Ti, Zr, Nb, Hf and Ta),
    Philosophical Magazine 93 (2013) 2563–2575 ( abstract )
  149. V. Kanchana, N. Yedukondalu and G. Vaitheeswaran,
    Structural, elastic, electronic and optical properties of layered alkaline-earth halofluoride scintillators,
    Philosophical Magazine 93 (2013) 3563–3575 ( abstract )
  150. Barbara A. J. Lechner et al.,
    Quantum Influences in the Diffusive Motion of Pyrrole on Cu(111),
    Angewandte Chemie International Edition 52 (2013) 5085–5088 ( abstract )
  151. Thiruvancheril G. Gopakumar et al.,
    Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy,
    Angewandte Chemie International Edition 52 (2013) 11007-11010 ( abstract )
  152. Vadim Schott et al.,
    Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO,
    Angewandte Chemie International Edition 52 (2013) 11925–11929 ( abstract )
  153. Liwei Shi et al.,
    Structural, elastic, electronic and dynamical properties of Ba2MgWO6 double perovskite under pressure from first principles,
    The European Physical Journal B 86 (2013) 9 ( abstract )
  154. Ze-Jin Yang et al.,
    Equation of state and electronic properties of Cr2GeC via first-principles,
    The European Physical Journal B 86 (2013) 208 ( abstract )
  155. Sandeep Kumar Jain, Pankaj Srivastava,
    Electronic properties of C-substituted boron nanotubes: a first principles study,
    The European Physical Journal B 86 (2013) 309 ( abstract )
  156. Sandeep Kumar Jain, Pankaj Srivastava,
    Ab initio study of dielectric function of C-substituted single walled boron nanotubes,
    The European Physical Journal B 86 (2013) 389 ( abstract )
  157. Yuping Duan, Shuchao Gu, Ming Wen, Zhuo Liu,
    The evolution of electronic configuration and magnetic characterization of Fe9Ni1, Fe8Ni2 alloy in theoretical calculation,
    The European Physical Journal B 86 (2013) 438 ( abstract )
  158. P. Ashcheulov et al.,
    Conductivity of boron-doped polycrystalline diamond films: influence of specific boron defects,
    The European Physical Journal B 86 (2013) 443 ( abstract )
  159. Ke-Sheng Shen, Zhao-Yong Jiao, Xian-Zhou Zhang, Xiao-Fen Huang,
    The structural, electronic and optical properties of CuGa(SexS1-x)2 compounds from first-principle calculations,
    The European Physical Journal B 86 (2013) 469 ( abstract )
  160. Ghassan H. E. Al-Shabeeb, A. K. Arof,
    On the electronic structure and band gap of ZnSxSe1-x,
    The European Physical Journal Plus 128 (2013) 153 ( abstract )
  161. X.K. Liua, B. Tanga and Y. Zhang,
    Ab initio calculations of structure and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures,
    The European Physical Journal Applied Physics 64 (2013) 10201 ( abstract )
  162. Xiaoyu Dong et al.,
    Na11B21O36X2 (X=Cl, Br): Halogen Sodium Borates with a New Graphene-Like Borate Double Layer,
    Chemistry - A European Journal 19 (2013) 7338–7341 ( abstract )
  163. Cory M. Widdifield et al.,
    Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals,
    Chemistry - A European Journal 19 (2013) 11949–11962 ( abstract )
  164. Antoine Demont et al.,
    Unprecedented Electron-Poor Octahedral Ta6 Clusters in a Solid-State Compound: Synthesis, Characterisations and Theoretical Investigations of Cs2BaTa6Br15O3,
    Chemistry - A European Journal 19 (2013) 12711–12719 ( abstract )
  165. Adam Slabon et al.,
    Crystal and Electronic Structure of the Lithium-Rich Silver Silicide Li12Ag1-xSi4 (x=0.15),
    Chemistry - A European Journal 19 (2013) 16528-16531 ( abstract )
  166. Xiaoyu Dong et al.,
    M2Cd3B16O28 (M = Rb, Cs): Two Isostructural Alkali Cadmium Borates with a New Type of Borate Layer,
    European Journal of Inorganic Chemistry (2013) 203–207 ( abstract )
  167. Hongwei Yu et al.,
    Noncentrosymmetric Cubic CsCdBO3 with Bichromophore,
    European Journal of Inorganic Chemistry (2013) 5528-5533 ( abstract )
  168. Markus Waibel, Oliver Pecher, Bernhard Mausolf, Frank Haarmann, Thomas F. Fassle,
    NaRb7(Si4-xGex)2 - Soluble Zintl Phases Containing Heteroatomic Tetrahedral [Si4-xGex]4- Clusters,
    European Journal of Inorganic Chemistry (2013) 5541-5546 ( abstract )
  169. Xiao-Guo Li et al.,
    Three-Dimensional Mercury Pnictide [Hg4Z2]2+ Cationic Frameworks Stabilized by Tetravalent Metal Halide Anions in Supramolecular Complexes: [Hg4Z2][MCl6] (Z = P, As; M = Zr, Hf),
    European Journal of Inorganic Chemistry (2013) 5980-5986 ( abstract )
  170. Markus Kalmutzki, Markus Stroebele, Scott Kroeker, John E. C. Wren, H. Jurgen Meyer,
    Synthesis and Characterization of the First Tetracyanamidogallate,
    European Journal of Inorganic Chemistry (2013) 6091-6096 ( abstract )
  171. Jian Zhou et al.,
    The first examples of thiogermanate anion [GeS3(SH)]3- as a bridging ligand to a lanthanide complex,
    Dalton Transactions 42 (2013) 1961–1964 ( abstract )
  172. Ping-Chun Guo, Zhenyu Chu, Xiao-Ming Ren, Wei-Hua Ning and Wanqin Jin,
    Comparative study of structures, thermal stabilities and dielectric properties for a ferroelectric MOF [Sr(μ-BDC)(DMF)] with its solvent-free framework,
    Dalton Transactions 42 (2013) 6603–6610 ( abstract )
  173. Yachun Wang et al.,
    Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations,
    Dalton Transactions 42 (2013) 7041–7050 ( abstract )
  174. Chao Huang, Chun-Li Hu, Xiang Xu, Bing-Ping Yang and Jiang-Gao Mao,
    Tl(VO)2O2(IO3)3: a new polar material with a strong SHG response,
    Dalton Transactions 42 (2013) 7051–7058 ( abstract )
  175. Phillip Schmieder et al.,
    CFA-1: the first chiral metal-organic framework containing Kuratowski-type secondary building units,
    Dalton Transactions 42 (2013) 10786–10797 ( abstract )
  176. Jian Zhou et al.,
    The syntheses, structures and properties of three new lanthanoid thioarsenates: the only example of thioarsenate acting as a ligand to a lanthanide complex,
    Dalton Transactions 42 (2013) 11155–11162 ( abstract )
  177. Anthony Kermagoret et al.,
    Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum,
    Dalton Transactions 42 (2013) 12681–12687 ( abstract )
  178. Xiao-Ming Jiang et al.,
    New mercury-contained cationic frameworks stabilized by (GaCl4)- unit via weak electrostatic forces in supramolecular compounds (Hg11P4)(GaCl4)4 and (Hg3AsS)(GaCl4),
    Dalton Transactions 42 (2013) 15475–15481 ( abstract )
  179. Xue-Li Cao, Chun-Li Hu, Xiang Xu, Fang Konga and Jiang-Gao Mao,
    Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement,
    Chemical Communications 49 (2013) 9965–9967 ( abstract )
  180. Shumin Wang et al.,
    A growth mechanism for graphene deposited on polycrystalline Co film by plasma enhanced chemical vapor deposition,
    New Journal of Chemistry 37 (2013) 1616–1622 ( abstract )
  181. John M. Griffin, Andrew J. Berry, Daniel J. Frost, Stephen Wimperis and Sharon E. Ashbrook,
    Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite,
    Chemical Science 4 (2013) 1523–1538 ( abstract )
  182. Bor Kae Chang, Paul D. Bristowe and Anthony K. Cheetham,
    Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate,
    Physical Chemistry Chemical Physics 15 (2013) 176–182 ( abstract )
  183. Yachun Wang, Tiankai Yao, Jin-Lei Yao, Jingwu Zhang and Huiyang Gou,
    Does the real ReN2 have the MoS2 structure?
    Physical Chemistry Chemical Physics 15 (2013) 183–187 ( abstract )
  184. Ramy Nashed, Walid M. I. Hassan, Yehea Ismail and Nageh K. Allam,
    Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5),
    Physical Chemistry Chemical Physics 15 (2013) 1352–1357 ( abstract )
  185. Riccarda Caputo, Arkadiusz Kupczak, Wieslawa Sikora and Adem Tekin,
    Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2,
    Physical Chemistry Chemical Physics 15 (2013) 1471–1480 ( abstract )
  186. Tomasz Pawlak, Magdalena Jaworska and Marek J. Potrzebowski,
    NMR crystallography of α-poly(L-lactide),
    Physical Chemistry Chemical Physics 15 (2013) 3137–3145 ( abstract )
  187. Zheng Wang et al.,
    Template-free synthesis of 3D Nb3O3F hierarchical nanostructures and enhanced photocatalytic activities,
    Physical Chemistry Chemical Physics 15 (2013) 3249–3255 ( abstract )
  188. Kristine Liao, Vittorio Fiorin, David S. D. Gunn, Stephen J. Jenkins and David A. King,
    Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co{110},
    Physical Chemistry Chemical Physics 15 (2013) 4059–4065 ( abstract )
  189. Jarkko Vahakangas, Suvi Ikalainen, Perttu Lantto and Juha Vaara,
    Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems,
    Physical Chemistry Chemical Physics 15 (2013) 4634–4641 ( abstract )
  190. Shaobin Tang, Jianping Yu and Liangxian Liu,
    Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine,
    Physical Chemistry Chemical Physics 15 (2013) 5067–5077 ( abstract )
  191. Evgeniy Papulovskiy, Alexandre A. Shubin, Victor V. Terskikh, Chris J. Pickard and Olga B. Lapina,
    Theoretical and experimental insights into applicability of solid-state 93Nb NMR in catalysis,
    Physical Chemistry Chemical Physics 15 (2013) 5115–5131 ( abstract )
  192. Kotaro Fujii et al.,
    Experimental visualization of the Bi-O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray powder diffraction analysis,
    Physical Chemistry Chemical Physics 15 (2013) 6779–6782 ( abstract )
  193. Maria Baias et al.,
    Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy,
    Physical Chemistry Chemical Physics 15 (2013) 8069–8080 ( abstract )
  194. Philippe C. Aeberhard, Keith Refson and William I. F. David,
    Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4,
    Physical Chemistry Chemical Physics 15 (2013) 8081–8087 ( abstract )
  195. Qingsen Meng et al.,
    Understanding electronic and optical properties of anatase TiO2 photocatalysts co-doped with nitrogen and transition metals,
    Physical Chemistry Chemical Physics 15 (2013) 9549–9561 ( abstract )
  196. Michal A. Kochman, Andrzej Bil and Carole A. Morrison,
    Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline,
    Physical Chemistry Chemical Physics 15 (2013) 10803–10816 ( abstract )
  197. Q. G. Jiang, Z. M. Ao and Q. Jiang,
    First principles study on the hydrophilic and conductive graphene doped with Al atoms,
    Physical Chemistry Chemical Physics 15 (2013) 10859–10865 ( abstract )
  198. Thomas Sirtl et al.,
    Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW,
    Physical Chemistry Chemical Physics 15 (2013) 11054–11060 ( abstract )
  199. Jiaguo Yu, Peng Zhou and Qin Li,
    New insight into the enhanced visible-light photocatalytic activities of B-, C- and B/C-doped anatase TiO2 by first-principles,
    Physical Chemistry Chemical Physics 15 (2013) 12040–12047 ( abstract )
  200. Payam Kaghazchi, Timo Jacob, Wenhua Chen and Robert A. Bartynski,
    Theoretical and experimental studies of hydrogen adsorption and desorption on Ir surfaces,
    Physical Chemistry Chemical Physics 15 (2013) 12815–12820 ( abstract )
  201. Laura E. Ratcliff and Peter D. Haynes,
    Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids,
    Physical Chemistry Chemical Physics 15 (2013) 13024–13031 ( abstract )
  202. Jinxia Liang, Chun Zhu and Zexing Cao,
    Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations,
    Physical Chemistry Chemical Physics 15 (2013) 13844–13851 ( abstract )
  203. Miao Zhang et al.,
    Orthorhombic C32: a novel superhard sp3 carbon allotrope,
    Physical Chemistry Chemical Physics 15 (2013) 14120–14125 ( abstract )
  204. Min Li et al.,
    Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping,
    Physical Chemistry Chemical Physics 15 (2013) 16220–16226 ( abstract )
  205. Xian Tang et al.,
    Classical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide,
    Physical Chemistry Chemical Physics 15 (2013) 16314–16320 ( abstract )
  206. Qiang Li et al.,
    Ensemble and ligand effects on the acetylene adsorption on ordered PdxAg1-x/Pd(100) surface alloys investigated by periodic DFT study,
    Physical Chemistry Chemical Physics 15 (2013) 20345–20353 ( abstract )
  207. H. A. Etman, G. Held, S. J. Jenkins and R. A. Bennett,
    Structure and stress of Re(11-21); chiral terraces at a racemic surface,
    Physical Chemistry Chemical Physics 15 (2013) 20823-20829 ( abstract )
  208. Q. G. Jiang, Z. M. Ao, W. T. Zheng, S. Li and Q. Jiang,
    Enhanced hydrogen sensing properties of graphene by introducing a mono-atom-vacancy,
    Physical Chemistry Chemical Physics 15 (2013) 21016-21022 ( abstract )
  209. Zhao-Yong Jiao, Shu-Hong Ma, Xian-Zhou Zhang and Xiao-Fen Huang,
    Pressure-induced effects on elastic and mechanical properties of TiC and TiN: A DFT study,
    Europhysics Letters 101 (2013) 46002 ( abstract )
  210. G. Z. Xu et al.,
    A new spin gapless semiconductors family: Quaternary Heusler compounds,
    Europhysics Letters 102 (2013) 17007 ( abstract )
  211. X. M. Zhang et al.,
    Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds,
    Europhysics Letters 104 (2013) 27012 ( abstract )
  212. Humberto R. Gutierrez et al.,
    Extraordinary Room-Temperature Photoluminescence in Triangular WS2 Monolayers,
    Nano Letters 13 (2013) 3447–3454 ( abstract )
  213. Quentin M. Ramasse et al.,
    Probing the Bonding and Electronic Structure of Single Atom Dopants in Graphene with Electron Energy Loss Spectroscopy,
    Nano Letters 13 (2013) 4989–4995 ( abstract )
  214. Jonglak Choi, Nacole King, and Paul A. Maggard,
    Metastable Cu(I)-Niobate Semiconductor with a Low-Temperature, Nanoparticle-Mediated Synthesis,
    ACS Nano 7 (2013) 1699–1708 ( abstract )
  215. Misako Ohtsuka, Shintaro Fujii, Manabu Kiguchi, and Toshiaki Enoki,
    Electronic State of Oxidized Nanographene Edge with Atomically Sharp Zigzag Boundaries,
    ACS Nano 7 (2013) 6868–6874 ( abstract )
  216. Rebecca J. Nicholls et al.,
    Probing the Bonding in Nitrogen-Doped Graphene Using Electron Energy Loss Spectroscopy,
    ACS Nano 7 (2013) 7145–7150 ( abstract )
  217. H.Y.S. Al-Zahrani, J. Pal, M.A. Migliorato,
    Non-linear piezoelectricity in wurtzite ZnO semiconductors,
    Nano Energy 2 (2013) 1214-1217 ( abstract )
  218. Longchen Cui, Zhibin Lu, and Liping Wang,
    Toward Low Friction in High Vacuum for Hydrogenated Diamondlike Carbon by Tailoring Sliding Interface,
    ACS Appl. Mater. Interfaces 5 (2013) 5889–5893 ( abstract )
  219. Li Liu, Xian Zhao, Honggang Sun, Chuanyi Jia, and Weiliu Fan,
    Theoretical Study of H2O Adsorption on Zn2GeO4 Surfaces: Effects of Surface State and Structure-Activity Relationships,
    ACS Appl. Mater. Interfaces 5 (2013) 6893–6901 ( abstract )
  220. Peng Zhou, Xiaofeng Zhu, Jiaguo Yu, and Wei Xiao,
    Effects of Adsorbed F, OH, and Cl Ions on Formaldehyde Adsorption Performance and Mechanism of Anatase TiO2 Nanosheets with Exposed {001} Facets,
    ACS Appl. Mater. Interfaces 5 (2013) 8165–8172 ( abstract )
  221. Andrew D. Burnett et al.,
    Effect of Molecular Size and Particle Shape on the Terahertz Absorption of a Homologous Series of Tetraalkylammonium Salts,
    Analytical Chemistry 85 (2013) 7926–7934 ( abstract )
  222. Wei Wang et al.,
    Microspheric Na2Ti3O7 consisting of tiny nanotubes: an anode material for sodium-ion batteries with ultrafast charge-discharge rates,
    Nanoscale 5 (2013) 594–599 ( abstract )
  223. Tingting Zhang et al.,
    Photocatalytic water splitting for hydrogen generation on cubic, orthorhombic, and tetragonal KNbO3 microcubes,
    Nanoscale 5 (2013) 8375–8383 ( abstract )
  224. Maksym Yarema, Riccarda Caputo and Maksym V. Kovalenko,
    Precision synthesis of colloidal inorganic nanocrystals using metal and metalloid amides,
    Nanoscale 5 (2013) 8398–8410 ( abstract )
  225. Haibin Zhang et al.,
    Role of Nanolaminated Crystal Structure on the Radiation Damage Tolerance of Ti3SiC2: Theoretical Investigation of Native Point Defects,
    Journal of Nanomaterials (2013) 831590 ( abstract )
  226. Helen F Chappell et al.,
    Structural changes in zirconolite under α-decay,
    Journal of Physics: Condensed Matter 25 (2013) 055401 ( abstract )
  227. Xin-Zheng Li et al.,
    Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures,
    Journal of Physics: Condensed Matter 25 (2013) 085402 ( abstract )
  228. Rajkrishna Dutta, Sebahaddin Alptekin and Nibir Mandal,
    Electronic structure, optical properties and the mechanism of the B3-B8 phase transition of BeSe: insights from hybrid functionals, lattice dynamics and NPH molecular dynamics,
    Journal of Physics: Condensed Matter 25 (2013) 125401 ( abstract )
  229. Xiao Dong et al.,
    An ab initio study on the transition paths from graphite to diamond under pressure,
    Journal of Physics: Condensed Matter 25 (2013) 145402 ( abstract )
  230. Roland Gillen and John Robertson,
    Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO,
    Journal of Physics: Condensed Matter 25 (2013) 165502 ( abstract )
  231. Bjorn Wehinger et al.,
    Lattice dynamics of coesite,
    Journal of Physics: Condensed Matter 25 (2013) 275401 ( abstract )
  232. M J Gutmann et al.,
    Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5,
    Journal of Physics: Condensed Matter 25 (2013) 315402 ( abstract )
  233. M G Brik,
    First-principles calculations of the structural, electronic, optical and elastic properties of the CuYS2 semiconductor,
    Journal of Physics: Condensed Matter 25 (2013) 345802 ( abstract )
  234. Roland Gillen and John Robertson,
    A hybrid density functional view of native vacancies in gallium nitride,
    Journal of Physics: Condensed Matter 25 (2013) 405501 ( abstract )
  235. M M Li, Xiaofeng Fan and W T Zheng,
    First-principle calculations on the structural stability and electronic properties of superhard BxCy compounds,
    Journal of Physics: Condensed Matter 25 (2013) 425502 ( abstract )
  236. U Monteverde, M A Migliorato, J Pal and D Powell,
    Elastic and vibrational properties of group IV semiconductors in empirical potential modelling,
    Journal of Physics: Condensed Matter 25 (2013) 425801 ( abstract )
  237. B Winkler et al.,
    Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds,
    Journal of Physics: Condensed Matter 25 (2013) 485401 ( abstract )
  238. M G Brik, I V Kityk, O V Parasyuk and G L Myronchuk,
    Photoinduced features of energy bandgap in quaternary Cu2CdGeS4 crystals,
    Journal of Physics: Condensed Matter 25 (2013) 505802 ( abstract )
  239. Z Zheng, N Liu and Ning Lu,
    First-principles studies of peptide fibres,
    Journal of Physics D: Applied Physics 46 (2013) 075101 ( abstract )
  240. Yuanyue Zhang and Tianmin Shao,
    Effect of contact deformation on contact electrification: a first-principles calculation,
    Journal of Physics D: Applied Physics 46 (2013) 235304 ( abstract )
  241. M G Brik and C G Ma,
    Tailoring the electronic and elastic properties by varying the composition of the CuGa1-xAlxS2 chalcopyrite semiconductor,
    Journal of Physics D: Applied Physics 46 (2013) 285304 ( abstract )
  242. Xiaoli Wang et al.,
    Predicted novel metallic metastable phases of polymeric nitrogen at high pressures,
    New Journal of Physics 15 (2013) 013010 ( abstract )
  243. Kai Guo et al.,
    Ternary Metastable Nitrides ε-Fe2TMN (TM = Co, Ni): High-Pressure, High-Temperature Synthesis, Crystal Structure, Thermal Stability, and Magnetic Properties,
    Chemistry of Materials 24 (2013) 4600–4606 ( abstract )
  244. Masaaki Kitano et al.,
    Protonated Titanate Nanotubes with Lewis and Bronsted Acidity: Relationship between Nanotube Structure and Catalytic Activity,
    Chemistry of Materials 25 (2013) 385–393 ( abstract )
  245. Min Luo, Ning Ye, Guohong Zou, Chensheng Lin, and Wendan Cheng,
    Na8Lu2(CO3)6F2 and Na3Lu(CO3)2F2: Rare Earth Fluoride Carbonates as Deep-UV Nonlinear Optical Materials,
    Chemistry of Materials 25 (2013) 3147–3153 ( abstract )
  246. Guobo Zeng, Riccarda Caputo, Daniel Carriazo, Li Luo, and Markus Niederberger,
    Tailoring Two Polymorphs of LiFePO4 by Efficient Microwave-Assisted Synthesis: A Combined Experimental and Theoretical Study,
    Chemistry of Materials 25 (2013) 3399-3407 ( abstract )
  247. Barbora Laskova et al.,
    Lithium Insertion into Titanium Dioxide (Anatase): A Raman Study with 16/18O and 6/7Li Isotope Labeling,
    Chemistry of Materials 25 (2013) 3710-3717 ( abstract )
  248. Yulong Sun et al.,
    New insights into the BiB3O6 melt structure,
    CrystEngComm 15 (2013) 995–1000 ( abstract )
  249. Yonggang Wang et al.,
    Selected-control hydrothermal growths of α- and β-PbO crystals and orientated pressure-induced phase transition,
    CrystEngComm 15 (2013) 3513–3516 ( abstract )
  250. Xenia Filip, Ioana-Georgeta Grosu, Maria Miclaus and Claudiu Filip,
    NMR crystallography methods to probe complex hydrogen bonding networks: application to structure elucidation of anhydrous quercetin,
    CrystEngComm 15 (2013) 4131–4142 ( abstract )
  251. Yin Huang et al.,
    Hg2Br3I: a new mixed halide nonlinear optical material in the infrared region,
    CrystEngComm 15 (2013) 4196–4200 ( abstract )
  252. Lian-Zhi Wu, Lin Cheng, Jin-Ni Shen and Guo-Yu Yang,
    From discrete borate cluster to three-dimensional open framework,
    CrystEngComm 15 (2013) 4483–4488 ( abstract )
  253. Mei-Ling Feng, Chun-Li Hu, Kai-Yao Wang, Cheng-Feng Dua and Xiao-Ying Huang,
    [AEPH2][GeSb2S6].CH3OH: a thiogermanate-thioantimonate featuring an infinite ribbon-like structure with an unusual {GeSb3S11} unit and exhibiting the ability of photocatalytic degradation of organic dye,
    CrystEngComm 15 (2013) 5007–5011 ( abstract )
  254. Artem A. Babaryk, Ievgen V. Odynets, Sergei Khainakov, Nikolay S. Slobodyanik and Santiago Garcia-Granda,
    K2Ta4O11 ("kalitantite"): a wide band gap semiconductor synthesized in molybdate flux medium,
    CrystEngComm 15 (2013) 5539–5544 ( abstract )
  255. Wu-lin Chen et al.,
    The effect of earth metal ion on the property of peptide-based metal-organic frameworks,
    CrystEngComm 15 (2013) 5545–5551 ( abstract )
  256. Zhi-Fa Liu et al.,
    Zinc(II) coordination compounds based on in situ generated 3-(5H-tetrazol)benzaldehyde with diverse modes: hydrothermal syntheses, crystal structures and photoluminescent properties,
    CrystEngComm 15 (2013) 7038–7047 ( abstract )
  257. Luke A. O'Dell, Rongliang He and Jessica Pandohee,
    Identifying H-N proximities in solid-state NMR using 14N overtone irradiation under fast MAS,
    CrystEngComm 15 (2013) 8657–8667 ( abstract )
  258. Valerie R. Seymour, Eike C. V. Eschenroeder, Maria Castro, Paul A. Wright and Sharon E. Ashbrook,
    Application of NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2,
    CrystEngComm 15 (2013) 8668–8679 ( abstract )
  259. Tomasz Pawlak, Piotr Paluch, Katarzyna Trzeciak-Karlikowska, Agata Jeziorna and Marek J. Potrzebowski,
    Study of the thermal processes in molecular crystals of peptides by means of NMR crystallography,
    CrystEngComm 15 (2013) 8680–8692 ( abstract )
  260. James K. Harper, Robbie Iuliucci, Matthew Gruber and Keyton Kalakewich,
    Refining crystal structures with experimental 13C NMR shift tensors and lattice-including electronic structure methods,
    CrystEngComm 15 (2013) 8693–8704 ( abstract )
  261. Martin Dracinsky and Paul Hodgkinson,
    A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters,
    CrystEngComm 15 (2013) 8705–8712 ( abstract )
  262. Frederic A. Perras, Ilia Korobkov and David L. Bryce,
    NMR crystallography of sodium diphosphates: combining dipolar, shielding, quadrupolar, diffraction, and computational information,
    CrystEngComm 15 (2013) 8728–8738 ( abstract )
  263. Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown,
    An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π-π interactions in driving cocrystallisation of indomethacin and nicotinamide,
    CrystEngComm 15 (2013) 8797–8807 ( abstract )
  264. Peter J. Pallister, Igor L. Moudrakovski, Gary D. Enright and John A. Ripmeester,
    Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations,
    CrystEngComm 15 (2013) 8808–8822 ( abstract )
  265. Gregory J. Rees et al.,
    A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates,
    CrystEngComm 15 (2013) 8823–8839 ( abstract )
  266. Zhonghan Zhang et al.,
    Synthesis, crystal growth, and characterization of the orthorhombic BaTeW2O9: a new polymorph of BaTeW2O9,
    CrystEngComm 15 (2013) 10197–10204 ( abstract )
  267. Guan-E Wang et al.,
    Crystal structures and optical properties of iodoplumbates hybrids templated by in situ synthesized 1,4-diazabicyclo[2.2.2]octane derivatives,
    CrystEngComm 15 (2013) 10399–10404 ( abstract )
  268. Wentao Wang, Weihua Zhu, Jinshan Li, Bibo Cheng, Heming Xiao,
    Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine,
    Journal of Molecular Modeling 19 (2013) 305–314 ( abstract )
  269. Bo Liu, Hongjuan Sun, Tongjiang Peng, Guangfu Ji,
    Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations,
    Journal of Molecular Modeling 19 (2013) 1429–1434 ( abstract )
  270. Alejandro Trejo, Jose Luis Cuevas, Fernando Salazar, Eliel Carvajal, Miguel Cruz-Irisson,
    Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires,
    Journal of Molecular Modeling 19 (2013) 2043–2048 ( abstract )
  271. Kun Wang, Jianguo Zhang, Jing Shang, Tonglai Zhang,
    Theoretical study about the 5-azido-1H-tetrazole and its ion salts,
    Journal of Molecular Modeling 19 (2013) 2383–2389 ( abstract )
  272. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations,
    Journal of Molecular Modeling 19 (2013) 2451–2458 ( abstract )
  273. Julibeth M. Martinez de la Hoz, Perla B. Balbuena,
    Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory,
    Journal of Molecular Modeling 19 (2013) 2773–2778 ( abstract )
  274. Qing-Fang Li, Ge Hu, Qing She, Jing Yao, Wen-Jiang Feng,
    Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe,
    Journal of Molecular Modeling 19 (2013) 3805–3812 ( abstract )
  275. Qiong Wu, Weihua Zhu, Heming Xiao,
    DFT study on crystalline 1,1-diamino-2,2-dintroethylene under high pressures,
    Journal of Molecular Modeling 19 (2013) 4039–4047 ( abstract )
  276. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface,
    Journal of Molecular Modeling 19 (2013) 4459–4465 ( abstract )
  277. Qiong Wu et al.,
    First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure,
    Journal of Molecular Modeling 19 (2013) 5159-5170 ( abstract )
  278. Ruben Martos-Villa, Misaela Francisco-Marquez, M. Pilar Mata, C. Ignacio Sainz-Diaz,
    Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates,
    Journal of Molecular Graphics and Modelling 44 (2013) 253–265 ( abstract )
  279. W. H. Chen et al.,
    Reduction of Nitric Oxide by Acetylene on Ir Surfaces with Different Morphologies: Comparison with Reduction of NO by CO,
    Langmuir 29 (2013) 1113–1121 ( abstract )
  280. Chuanyi Jia et al.,
    A Theoretical Study of Water Adsorption and Decomposition on Low-Index Spinel ZnGa2O4 Surfaces: Correlation between Surface Structure and Photocatalytic Properties,
    Langmuir 29 (2013) 7025–7037 ( abstract )
  281. M. Busch, E. Ahlberg, I. Panas,
    Validation of binuclear descriptor for mixed transition metal oxide supported electrocatalytic water oxidation,
    Catalysis Today 202 (2013) 114–119 ( abstract )
  282. MaoMeng Wu, Hao Yu, Meng Xu,
    A preliminary research on V/N-TiO2 self-cleaning thin film by sol-gel method under the guidance of first principle method density functional theory (DFT),
    Applied Catalysis B: Environmental 129 (2013) 351–366 ( abstract )
  283. Xiaochao Zhang et al.,
    A novel BiOCl thin film prepared by electrochemical method and its application in photocatalysis,
    Applied Catalysis B: Environmental 132 (2013) 332–341 ( abstract )
  284. Jiling Wang, Ying Yu, Lizhi Zhang,
    Highly efficient photocatalytic removal of sodium pentachlorophenate with Bi3O4Br under visible light,
    Applied Catalysis B: Environmental 136-137 (2013) 112–121 ( abstract )
  285. Peng Zhou, Jiaguo Yu, Yuanxu Wang,
    The new understanding on photocatalytic mechanism of visible-light response N-S codoped anatase TiO2 by first-principles,
    Applied Catalysis B: Environmental 142-143 (2013) 45–53 ( abstract )
  286. Rui Shi, Tongguang Xu, Lihong Yan, Yongfa Zhu and Jun Zhou,
    Enhancement of visible light photocatalytic performances of Bi2MoS2O4 nanoplates,
    Catalysis Science & Technology 3 (2013) 1757–1764 ( abstract )
  287. Yanhui Lv et al.,
    The surface oxygen vacancy induced visible activity and enhanced UV activity of a ZnO1-x photocatalyst,
    Catalysis Science & Technology 3 (2013) 3136–3146 ( abstract )
  288. Jiao Duan et al.,
    High photodegradation efficiency of Rhodamine B catalyzed by bismuth silicate nanoparticles,
    Catalysis Communications 39 (2013) 65–69 ( abstract )
  289. Mei Wu, Huanling Song, Fang Wang, Lingjun Chou,
    The positive role of cadmium in TS-1 catalyst for butadiene epoxidation,
    Journal of Molecular Catalysis A 379 (2013) 207–212 ( abstract )
  290. Jonathan Boltersdorf and Paul A. Maggard,
    Silver Exchange of Layered Metal Oxides and Their Photocatalytic Activities,
    ACS Catalysis 3 (2013) 2547–2555 ( abstract )
  291. Jonathan Boltersdorf, Tricia Wong, and Paul A. Maggard,
    Synthesis and Optical Properties of Ag(I), Pb(II), and Bi(III) Tantalate-Based Photocatalysts,
    ACS Catalysis 3 (2013) 2943-2953 ( abstract )
  292. Shin-Ae Park, Dae-Suk Kim, Tae-Jun Kim, and Yong-Tae Kim,
    Strong Interaction between Pt and Thiolated Carbon for Electrocatalytic Durability Enhancement,
    ACS Catalysis 3 (2013) 3067-3074 ( abstract )
  293. Hua Wang et al.,
    AgBr Nanocrystals from Plates to Cubes and Their Photocatalytic Properties,
    ChemCatChem 5 (2013) 1426–1430 ( abstract )
  294. Tongyu Wang, Jelena Jelic, Dirk Rosenthal, Karsten Reuter,
    Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidising Conditions,
    ChemCatChem 5 (2013) 3398–3403 ( abstract )
  295. Shinya Higashimoto et al.,
    Selective Photocatalytic Oxidation Of Benzyl Amine By O2 Into N-Benzylidenebenzylamine on TiO2 Using Visible Light,
    Current Organic Chemistry 17 (2013) 2374–2381 ( abstract )
  296. Zheng Wang et al.,
    Hierarchical metastable γ-TaON hollow structures for efficient visible-light water splitting,
    Energy & Environmental Science 6 (2013) 2134–2144 ( abstract )
  297. Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski, Jiri Brus,
    The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate,
    Chemical Physics Letters 555 (2013) 135–140 ( abstract )
  298. Shengli Zhang, Yonghong Zhang, Shiping Huang, Peng Wang, Huiping Tian,
    First-principles study of cubane-type ZnO: Another ZnO polymorph,
    Chemical Physics Letters 557 (2013) 102–105 ( abstract )
  299. Luke A. O'Dell, Igor L. Moudrakovski,
    A combined ultra-wideline solid-state NMR and DFT study of 137Ba electric field gradient tensors in barium compounds,
    Chemical Physics Letters 565 (2013) 56–60 ( abstract )
  300. Dongbin Shin et al.,
    Microscopic nature of mobile fluoride anions on sp2 carbon surfaces,
    Chemical Physics Letters 570 (2013) 85–89 ( abstract )
  301. Jianjun Liu, Shifu Chen, Qinzhuang Liu, Yongfa Zhu, Jinfeng Zhang,
    Correlation of crystal structures and electronic structures with visible light photocatalytic properties of NaBiO3,
    Chemical Physics Letters 572 (2013) 101–105 ( abstract )
  302. Yajuan Guo, Jianfeng Jia, Xiaohua Wang, Haishun Wu,
    Prediction the thermodynamics reaction associated with NaK(BH4)2 and detection metastable paths from first principles calculation,
    Chemical Physics Letters 577 (2013) 82–87 ( abstract )
  303. Y.L. Cai et al.,
    The transition behavior of FePc on Ag(1 1 0),
    Chemical Physics Letters 582 (2013) 90–94 ( abstract )
  304. K. Ramesh Babu, G. Vaitheeswaran,
    Lattice dynamics and electronic structure of energetic solids LiN3 and NaN3: A first principles study,
    Chemical Physics Letters 586 (2013) 44–50 ( abstract )
  305. Jiri Czernek and J. Brus,
    Theoretical predictions of the two-dimensional solid-state NMR spectra: A case study of the 13C-1H correlations in metergoline,
    Chemical Physics Letters 586 (2013) 56–60 ( abstract )
  306. Jonathan F. Stebbins, Sabyasachi Sen,
    Oxide ion speciation in potassium silicate glasses: New limits from 17O NMR,
    Journal of Non-Crystalline Solids 368 (2013) 17–22 ( abstract )
  307. Zhong-Zhen Luo et al.,
    Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric Ba6Sn7S20,
    Inorganic Chemistry 52 (2013) 273–279 ( abstract )
  308. Jerome Cuny et al.,
    95Mo Solid-State Nuclear Magnetic Resonance Spectroscopy and Quantum Simulations: Synergetic Tools for the Study of Molybdenum Cluster Materials,
    Inorganic Chemistry 52 (2013) 617–627 ( abstract )
  309. Ying Wang et al.,
    New Molybdenum(VI) Phosphates: Synthesis, Characterization, and Calculations of Centrosymmetric RbMoO2PO4 and Noncentrosymmetric Rb4Mo5P2O22,
    Inorganic Chemistry 52 (2013) 1488–1495 ( abstract )
  310. Kai Feng et al.,
    K2FeGe3Se8: A New Antiferromagnetic Iron Selenide,
    Inorganic Chemistry 52 (2013) 2022–2028 ( abstract )
  311. Andrew J. Tuxworth, Emma E. McCabe, David G. Free, Stewart J. Clark, and John S. O. Evans,
    Structural Characterization and Physical Properties of the New Transition Metal Oxyselenide La2O2ZnSe2,
    Inorganic Chemistry 52 (2013) 2078–2085 ( abstract )
  312. Shidong Ji, Motoharu Imai, Haikui Zhu, and Shoji Yamanaka,
    Structural Characterization of Magnesium-Based Compounds Mg9Si5 and Mg4Si3Al (Superconductor) Synthesized under High Pressure and High Temperature Conditions,
    Inorganic Chemistry 52 (2013) 3953–3961 ( abstract )
  313. Li-Ming Yang, Ponniah Ravindran, and Mats Tilset,
    Solid-State Structure and Calculated Electronic Structure, Formation Energy, Chemical Bonding, and Optical Properties of Zn4O(FMA)3 and Its Heavier Congener Cd4O(FMA)3,
    Inorganic Chemistry 52 (2013) 4217–4228 ( abstract )
  314. Emmanuel Veron et al.,
    Synthesis and Structure Determination of CaSi1/3B2/3O8/3: A New Calcium Borosilicate,
    Inorganic Chemistry 52 (2013) 4250–4258 ( abstract )
  315. Anusree Viswanath Kuttatheyil et al.,
    Synthesis, Crystal Structure, and Solid-State NMR Investigations of Heteronuclear Zn/Co Coordination Networks - A Comparative Study,
    Inorganic Chemistry 52 (2013) 4431–4442 ( abstract )
  316. Bing-Ping Yang, Chun-Li Hu, Xiang Xu, Chao Huang, and Jiang-Gao Mao,
    Zn2(VO4)(IO3): A Novel Polar Zinc(II) Vanadium(V) Iodate with a Large SHG Response,
    Inorganic Chemistry 52 (2013) 5378–5384 ( abstract )
  317. Masashi Tanaka, Shuai Zhang, Kei Inumaru, and Shoji Yamanaka,
    High-Pressure Synthesis and Superconductivity of the Laves Phase Compound Ca(Al,Si)2 Composed of Truncated Tetrahedral Cages Ca@(Al,Si)12,
    Inorganic Chemistry 52 (2013) 6039–6045 ( abstract )
  318. Wenjiao Yao et al.,
    Sr3BeB6O13: A New Borate in the SrO/BeO/B2O3 System with Novel Tri-Six-Membered Ring (BeB6O15)10- Building Block,
    Inorganic Chemistry 52 (2013) 6136–6141 ( abstract )
  319. Xiao-Ming Jiang, Guan-E Wang, Zhi-Fa Liu, Ming-Jian Zhang, and Guo-Cong Guo,
    Large Mid-IR Second-Order Nonlinear-Optical Effects Designed by the Supramolecular Assembly of Different Bond Types without IR Absorption,
    Inorganic Chemistry 52 (2013) 8865–8871 ( abstract )
  320. Jun-Ling Song, Chun-Li Hu, Xiang Xu, Fang Kong, and Jiang-Gao Mao,
    Pb2B3O5.5(OH)2 and [Pb3(B3O7)](NO3): Facile Syntheses of New Lead(II) Borates by Simply Changing the pH Values of the Reaction Systems,
    Inorganic Chemistry 52 (2013) 8979–8986 ( abstract )
  321. Limin Wang et al.,
    Design of Medium Band Gap Ag-Bi-Nb-O and Ag-Bi-Ta-O Semiconductors for Driving Direct Water Splitting with Visible Light,
    Inorganic Chemistry 52 (2013) 9192–9205 ( abstract )
  322. Shuai-Hua Wang et al.,
    Homochiral Zinc(II) Coordination Compounds Based on In-Situ-Generated Chiral Amino Acid-Tetrazole Ligands: Circular Dichroism, Excitation Light-Induced Tunable Photoluminescence, and Energetic Performance,
    Inorganic Chemistry 52 (2013) 10096–10104 ( abstract )
  323. Chao Huang, Chun-Li Hu, Xiang Xu, Bing-Ping Yang, and Jiang-Gao Mao,
    Explorations of a Series of Second Order Nonlinear Optical Materials Based on Monovalent Metal Gold(III) Iodates,
    Inorganic Chemistry 52 (2013) 11551–11562 ( abstract )
  324. Xiao-Cun Liu et al.,
    Ba13Si6Sn8As22: A Quaternary Zintl Phase Containing Adamantane-Like [Si4As10] Clusters,
    Inorganic Chemistry 52 (2013) 11836–11842 ( abstract )
  325. Markus Kalmutzki et al.,
    Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN2)4] (RE = La, Pr, Nd, Gd),
    Inorganic Chemistry 52 (2013) 12372–12382 ( abstract )
  326. Yu-Cheng Hao et al.,
    SrGe2B2O8 and Sr3Ge2B6O16: Novel Strontium Borogermanates with Three-Dimensional and Layered Anionic Architectures,
    Inorganic Chemistry 52 (2013) 13644-13650 ( abstract )
  327. J. L. Musfeldt et al.,
    Pressure-Induced Local Lattice Distortions in α-Co[N(CN)2]2,
    Inorganic Chemistry 52 (2013) 14148-14154 ( abstract )
  328. Tokuteru Uesugi, Kenji Higashi,
    First-principles studies on lattice constants and local lattice distortions in solid solution aluminum alloys,
    Computational Materials Science 67 (2013) 1–10 ( abstract )
  329. Y. You, M.F. Yan, H.T. Chen,
    Interactions of carbon-nitrogen and carbon-nitrogen-vacancy in α-Fe from first-principles calculations,
    Computational Materials Science 67 (2013) 222–228 ( abstract )
  330. Yanqing Shen, Zhongxiang Zhou, Wenhan Wang, Yongyuan Jiang, Chunfeng Hou,
    First-principles calculations of electronic and optical properties of lead-free KTa1-xNbxO3 under high pressure,
    Computational Materials Science 68 (2013) 1–4 ( abstract )
  331. Xing Liu, Bin Cheng, Jifan Hu, Hongwei Qin,
    Theoretical calculation of ethanol molecule adsorption on LaFeO3 (0 1 0) surface,
    Computational Materials Science 68 (2013) 90–94 ( abstract )
  332. Balasaheb J. Nagare, Sanjay Jaware, Darshan Habale, Sunil Chavan,
    First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters,
    Computational Materials Science 68 (2013) 127–131 ( abstract )
  333. Xiaobin Wang, Feng Hui Tian, Wenwen Zhao, Aiping Fu, Linghuan Zhao,
    Surface stabilization of hexagonal WO3 by non-metallic atoms: A DFT study,
    Computational Materials Science 68 (2013) 218–221 ( abstract )
  334. Y.H. Duan, Y. Sun, L. Lu,
    Thermodynamic properties and thermal conductivities of TiAl3-type intermetallics in Al-Pt-Ti system,
    Computational Materials Science 68 (2013) 229–233 ( abstract )
  335. S. Boucenna et al.,
    High pressure induced structural, elastic and electronic properties of Calcium Chalcogenides CaX (X = S, Se and Te) via first-principles calculations,
    Computational Materials Science 68 (2013) 325–334 ( abstract )
  336. Jingying Lu, Shang-Peng Gao,
    Theoretical ELNES fingerprints of BC2N polytypes,
    Computational Materials Science 68 (2013) 335–341 ( abstract )
  337. Brahim Lagoun, Tayeb Bentria, Bachir Bentria,
    Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se),
    Computational Materials Science 68 (2013) 379–383 ( abstract )
  338. Yong Cao, Jingchuan Zhu, Yong Liu, Zhisheng Nong, Zhonghong Lai,
    First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si,
    Computational Materials Science 69 (2013) 40–45 ( abstract )
  339. Xing-Sen Che, Zheng-Tang Liu, Yang-Ping Li, Qi-Jun Liu,
    First-principles calculations of zinc-blende GeC(0 0 1) surfaces,
    Computational Materials Science 69 (2013) 121–127 ( abstract )
  340. Yanfang Mo, Mingjun Pang, Wenchao Yang, Yongzhong Zhan,
    Effects of alloying elements on structural, electronic and mechanical properties of AlSc2 by first-principles calculations,
    Computational Materials Science 69 (2013) 160–167 ( abstract )
  341. Zuocai Huang, Lei Zhang, Jing Feng, Wei Pan,
    Physical properties of high-pressure scheelite YVO4 from density functional calculations,
    Computational Materials Science 69 (2013) 527–532 ( abstract )
  342. A. Bouhemadou et al.,
    Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects,
    Computational Materials Science 70 (2013) 107–113 ( abstract )
  343. Bin Wang, Ying Liu, Jin-Wen Ye, Jie Wang,
    Electronic, magnetic and elastic properties of Mo2FeB2: First-principles calculations,
    Computational Materials Science 70 (2013) 133–139 ( abstract )
  344. Xing-Sen Che, Zheng-Tang Liu, Yang-Ping Li, Ting-Ting Tan,
    Theoretical study on the electronic and optical properties of B-doped zinc-blende GeC,
    Computational Materials Science 71 (2013) 33–37 ( abstract )
  345. Xiaochao Zhang et al.,
    DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOCl,
    Computational Materials Science 71 (2013) 135–145 ( abstract )
  346. Y.H. Duan, Y. Sun, S.G. Zhou,
    Different coverages of fluorine adsorption on Mg (0 0 0 1) surface,
    Computational Materials Science 72 (2013) 81–85 ( abstract )
  347. M.A. Hossain, M.S. Ali, F. Parvin, A.K.M.A. Islam,
    Mechanical and optical properties of inverse-perovskites Sc3InX (X = B, C, N),
    Computational Materials Science 73 (2013) 1–8 ( abstract )
  348. Y. You, M.F. Yan,
    Behaviors and interactions of La atom with other foreign substitutional atoms (Al, Si, Ti, V, Cr, Mn, Co, Ni, Cu, Nb or Mo) in iron based solid solution from first principles,
    Computational Materials Science 73 (2013) 120–127 ( abstract )
  349. Zongyan Zhao, Juan Yi, Dacheng Zhou,
    Density functional theory study the effects of point defects in βIn2S3,
    Computational Materials Science 73 (2013) 139–145 ( abstract )
  350. M.S. Ali, F. Parvin, A.K.M.A. Islam, M.A. Hossain,
    Newly synthesized nanolaminate Nb2GeC: Hardness, thermodynamic and optical properties by first-principles method,
    Computational Materials Science 74 (2013) 119–123 ( abstract )
  351. Pinliang Zhang et al.,
    First-principles study of structure and properties of ω-Ti2Zr,
    Computational Materials Science 74 (2013) 129–137 ( abstract )
  352. Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Guang-Fu Ji,
    First principles study of electronic, bonding, elastic properties and intrinsic hardness of CdSiP2,
    Computational Materials Science 77 (2013) 114–119 ( abstract )
  353. Yong Cao et al.,
    First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Nb,
    Computational Materials Science 77 (2013) 208–213 ( abstract )
  354. Li-ping Wang, Pei-de Han, Zhu-xia Zhang, Cai-li Zhang, Bing-she Xu,
    Effects of thickness on the structural, electronic, and optical properties of MgF2 thin films: The first-principles study,
    Computational Materials Science 77 (2013) 281–285 ( abstract )
  355. Rui-Sheng Zhao, Jing-Shuang Dang, Tao Yang, Xiang Zhao,
    Density functional theory study on configurations and electronic properties of periodic nanoridges,
    Computational Materials Science 77 (2013) 312–315 ( abstract )
  356. Zhen Wu, Fusheng Yang, Zewei Bao, Serge Nyallang Nyamsi, Zaoxiao Zhang,
    Improvement in hydrogen storage characteristics of Mg-based metal hydrides by doping nonmetals with high electronegativity: A first-principle study,
    Computational Materials Science 78 (2013) 83–90 ( abstract )
  357. Chao Zhang et al.,
    Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3,
    Computational Materials Science 79 (2013) 69–74 ( abstract )
  358. Shanjie Yi, Haiqing Yin, Jack Zheng, Dil Faraz Khan, Xuanhui Qu,
    The first-principles study on the mechanical and electronic properties about rim phase and hard phase of Ti(C,N) based cermets,
    Computational Materials Science 79 (2013) 417–423 ( abstract )
  359. Zhiqin Wen et al.,
    First-principle study of interfacial properties of Ni-Ni3Si composite,
    Computational Materials Science 79 (2013) 424–428 ( abstract )
  360. B. Andriyevsky et al.,
    Electronic band structure and influence of uniaxial stresses on the properties of K2SO4 crystal: ab initio study,
    Computational Materials Science 79 (2013) 442–447 ( abstract )
  361. Jia-Ye Tang et al.,
    Contribution of cations to the photoluminescence properties of Eu-doped barium oxonitridosilicates phosphors,
    Computational Materials Science 79 (2013) 478–484 ( abstract )
  362. Ji-Dong Zhang, Hai-Feng Wang, Xiao-Yu Huang,
    Theoretical study of elastic and thermodynamic properties of η-Ta2N3,
    Computational Materials Science 79 (2013) 698–702 ( abstract )
  363. Jie Wang et al.,
    Structure, Stoichiometry, and Electrochemical Performance of Li2CoTi3O8 as an Anode Material for Lithium-Ion Batteries,
    ChemPlusChem 78 (2013) 1530-1535 ( abstract )
  364. Z. Li et al.,
    First-principles Study of Point Defects in Stoichiometric and Non-stoichiometric Y4Al2O9,
    Journal of Materials Science & Technology 29 (2013) 1161-1165 ( abstract )
  365. Yunjing Shi et al.,
    Synthesis, crystal structures and optical properties of two congruent-melting isotypic diphosphates: LiM3P2O7 (M=Na, K),
    Journal of Solid State Chemistry 197 (2013) 128–133 ( abstract )
  366. Souraya Goumri-Said, Mohammed Benali Kanoun,
    DFT+U study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide,
    Journal of Solid State Chemistry 197 (2013) 304–311 ( abstract )
  367. Meng He et al.,
    Structure of Li4B2O5: High-temperature monoclinic and low-temperature orthorhombic forms,
    Journal of Solid State Chemistry 197 (2013) 466–470 ( abstract )
  368. L.C. Shuller-Nickles, R.C. Ewing, U. Becker,
    Atomistic calculations of the thermodynamic properties of mixing for tetravalent metal dioxide solid solutions: (Zr, Th, Ce)O2,
    Journal of Solid State Chemistry 197 (2013) 550–559 ( abstract )
  369. Zhihua Yang, Shilie Pan, Hongwei Yu, Ming-Hsien Lee,
    Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations,
    Journal of Solid State Chemistry 198 (2013) 77–80 ( abstract )
  370. Masashi Tanaka, Shuai Zhang, Yuki Tanaka, Kei Inumaru, Shoji Yamanaka,
    High pressure synthesis and crystal structure of a ternary superconductor Ca2Al3Si4 containing layer structured calcium sub-network isomorphous with black phosphorus,
    Journal of Solid State Chemistry 198 (2013) 445–451 ( abstract )
  371. Chen-sheng Lin, Wen-dan Cheng, Zhong-zhen Luo, Guo-liang Chai,
    Evolutionary search for BiInS3 crystal structure and predicting its second-order nonlinear optical property,
    Journal of Solid State Chemistry 199 (2013) 78–83 ( abstract )
  372. Charlotte Martineau et al.,
    Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations,
    Journal of Solid State Chemistry 199 (2013) 326–333 ( abstract )
  373. Dingfeng Yang, Rihong Cong, Wenliang Gao, Tao Yang,
    Boric acid flux synthesis, structure and magnetic property of MB12O14(OH)10 (M=Mn, Fe, Zn),
    Journal of Solid State Chemistry 201 (2013) 29–34 ( abstract )
  374. Lei Wei, Weiliu Fan, Yanlu Li, Xian Zhao, Lei Yang,
    Effect of cation ordering on the electronic and lattice dynamic properties of Ag2CdGeS4 polytypes: First-principle calculation,
    Journal of Solid State Chemistry 201 (2013) 48–55 ( abstract )
  375. Zhi-Hao Chen, Yue Zhao, Shui-Sheng Chen, Peng Wang, Wei-Yin Sun,
    Synthesis and characterization of d10 metal complexes with mixed 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands,
    Journal of Solid State Chemistry 202 (2013) 215–226 ( abstract )
  376. Wenlong Yin et al.,
    Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides,
    Journal of Solid State Chemistry 202 (2013) 269–275 ( abstract )
  377. Lei Geng, Chang-Yu Meng, Chen-Sheng Lin, Wen-Dan Cheng,
    A new strontium antimonateIII Sr5Sb22O38: Synthesis, crystal structure and characterizations,
    Journal of Solid State Chemistry 203 (2013) 74–78 ( abstract )
  378. Oliver Clemens et al.,
    Synthesis, structural and magnetic characterisation of the fluorinated compound 15R-BaFeO2F,
    Journal of Solid State Chemistry 203 (2013) 218–226 ( abstract )
  379. Bo Jiang et al.,
    Structural studies of TiC1-xOx solid solution by Rietveld refinement and first-principles calculations,
    Journal of Solid State Chemistry 204 (2013) 1–8 ( abstract )
  380. Lingyun Dong et al.,
    Syntheses, crystal structures, and optical properties of Pb6B3O10X (X=F, Cl, Br),
    Journal of Solid State Chemistry 204 (2013) 64–69 ( abstract )
  381. Bin-Wen Liu et al.,
    Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2-II-IV-VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se),
    Journal of Solid State Chemistry 204 (2013) 251–256 ( abstract )
  382. Zuocai Huang, Lei Zhang, Wei Pan,
    Physical properties of zircon and scheelite lutetium orthovanadate: Experiment and first-principles calculation,
    Journal of Solid State Chemistry 205 (2013) 97–103 ( abstract )
  383. Chun-Hai Wang et al.,
    Site and local structure of activator Eu2+ in phosphor Ca10-x(PO4)6Cl2:xEu2+,
    Journal of Solid State Chemistry 206 (2013) 69–74 ( abstract )
  384. Mamata Biswal, Monique Body, Christophe Legein, Aymeric Sadoc, Florent Boucher,
    NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations,
    Journal of Solid State Chemistry 207 (2013) 208–217 ( abstract )
  385. Shujuan Han et al.,
    Synthesis, Structure Characterization, and Optical Properties of the Aluminosilicate Li2Na3AlSi2O8,
    Zeitschrift fur Anorganische und Allgemeine Chemie 639 (2013) 779–783 ( abstract )
  386. Xiaoyu Dong et al.,
    Ba2Cd(B3O6)2: A Congruent-Melting Compound with Isolated B3O6 Units,
    Zeitschrift fur Anorganische und Allgemeine Chemie 639 (2013) 988–993 ( abstract )
  387. kai Feng et al.,
    Synthesis, Crystal Structure, Magnetic Property, and Electronic Structure of Ba2YbInSe5,
    Zeitschrift fur Anorganische und Allgemeine Chemie 639 (2013) 1021–1025 ( abstract )
  388. Zhiwei Cui, Yi Sun, Jianmin Qu,
    Thermomechanical Properties of Non-Stoichiometric Gadolinium Doped Ceria by Molecular Dynamics Simulations,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 1359–1365 ( abstract )
  389. Hongtao Gao, Bing Lu, XiaohuiLi, WenchaoLiu, Guangjun Liu,
    First-Principles Study on the Surface Structure and Properties of Anatase {101} TiO2 Modified with La and Y,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 1503–1509 ( abstract )
  390. Danielle Laurencin, Mark E. Smith,
    Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials,
    Progress in Nuclear Magnetic Resonance Spectroscopy 68 (2013) 1–40 ( abstract )
  391. Igor L. Moudrakovski,
    Recent Advances in Solid-State NMR of Alkaline Earth Elements,
    Annual Reports on NMR Spectroscopy 79 (2013) 129–240 ( abstract )
  392. John M. Griffin, Sharon E. Ashbrook,
    Solid-State NMR of High-Pressure Silicates in the Earth's Mantle,
    Annual Reports on NMR Spectroscopy 79 (2013) 241–332 ( abstract )
  393. Cody L. Hoop, Robbie J. Iuliucci,
    13C chemical-shift anisotropy of alkyl-substituted aromatic carbon in anthracene derivatives,
    Solid State Nuclear Magnetic Resonance 53 (2013) 1–12 ( abstract )
  394. B. Njegic, E.M. Levin, K. Schmidt-Rohr,
    125Te NMR chemical-shift trends in PbTe-GeTe and PbTe-SnTe alloys,
    Solid State Nuclear Magnetic Resonance 55-56 (2013) 79–83 ( abstract )
  395. Piotr Paluch, Tomasz Pawlak, Jean-Paul Amoureux, Marek J. Potrzebowski,
    Simple and accurate determination of X-H distances under ultra-fast MAS NMR,
    Journal of Magnetic Resonance 233 (2013) 56–63 ( abstract )
  396. M.G. Brik, C.-G. Ma, V. Krasnenko,
    First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces,
    Surface Science 608 (2013) 146–153 ( abstract )
  397. Shin-Liang Chin, Adrian Ionescu, Robert M. Reeve, Jun Cheng, Crispin H.W. Barnes,
    Ab-initio calculation of C and CO adsorption on the Co (110) surface,
    Surface Science 608 (2013) 282–291 ( abstract )
  398. M.K. Bradley, D.P. Woodruff, J. Robinson,
    Adsorbate-induced surface stress, surface strain and surface reconstruction: S on Cu(100) and Ni(100),
    Surface Science 613 (2013) 21–27 ( abstract )
  399. S. Klacar et al.,
    Facile NOx interconversion over preoxidized Ag(111),
    Surface Science 617 (2013) 167–174 ( abstract )
  400. J. X. Guo et al.,
    Dissociation and reconstruction of O2 on Al (1 1 1) studied by First-principles,
    Applied Surface Science 264 (2013) 247–254 ( abstract )
  401. Li Guan et al.,
    Structural stability and electronic properties of LaO- and NiO2-terminated LaNiO3 (0 0 1) surface,
    Applied Surface Science 264 (2013) 570–573 ( abstract )
  402. Yang Mingzhu et al.,
    Theoretical study on electronic structure and optical properties of Ga0.75Al0.25N(0 0 0 1) surface,
    Applied Surface Science 273 (2013) 111–117 ( abstract )
  403. Youlong Xu, Zhengwei Zhang, Shengchun Mao, Yangzhou Ma,
    Corrosion behavior of different tantalum crystal faces in NH4Br-ethanol solution and DFT calculation,
    Applied Surface Science 280 (2013) 247–255 ( abstract )
  404. Jianjun Guo, Shuxin Ouyang, Tetsuya Kako, Jinhua Ye,
    Mesoporous In(OH)3 for photoreduction of CO2 into renewable hydrocarbon fuels,
    Applied Surface Science 280 (2013) 418–423 ( abstract )
  405. Mingzhu Yang et al.,
    Study of Cs adsorption on Ga(Mg)0.75Al0.25N (0 0 0 1) surface: A first principle calculation,
    Applied Surface Science 282 (2013) 308–314 ( abstract )
  406. Jing Guo et al.,
    Geometry and electronic structure of the Zn-doped GaAs (1 0 0) β2(2x4) surface: A first-principle study,
    Applied Surface Science 283 (2013) 954–957 ( abstract )
  407. Ranjit Thapa, G.P. Das,
    Optical and vibrational properties of hydrogenated BN-sheet: First principles study,
    Applied Surface Science 284 (2013) 638–643 ( abstract )
  408. Qiuhong Qi, Xiujun Wang, Li Chen, Baitao Li,
    Methane dissociation on Pt(1 1 1), Ir(1 1 1) and PtIr(1 1 1) surface: A density functional theory study,
    Applied Surface Science 284 (2013) 784–791 ( abstract )
  409. Xiao-Qiang Liu et al.,
    Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory,
    Applied Surface Science 285 (2013) 190–197 ( abstract )
  410. Zhao Jiang, Lu Li, Jie Xu, Tao Fang,
    Density functional periodic study of the dehydrogenation of methane on Pd (1 1 1) surface,
    Applied Surface Science 286 (2013) 115–120 ( abstract )
  411. Jian Li et al.,
    Adhesion and fracture toughness at α-Ti(0 0 0 1)/TiC(1 1 1): A first-principles investigation,
    Applied Surface Science 286 (2013) 240–248 ( abstract )
  412. Mingzhu Yang et al.,
    Theoretical study on optoelectronic properties of Ga0.75Al0.25N (0 0 1) reconstruction surfaces,
    Applied Surface Science 287 (2013) 1-7 ( abstract )
  413. Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris,
    Natural bond orbital analysis in the ONETEP code: Applications to large protein systems,
    Journal of Computational Chemistry 34 (2013) 429–444 ( abstract )
  414. Michal A. Kochman and Carole A. Morrison,
    Hybrid QM/QM Simulations of Excited-State Intramolecular Proton Transfer in the Molecular Crystal 7-(2-Pyridyl)-indole,
    Journal of chemical theory and computation 9 (2013) 1182–1192 ( abstract )
  415. Souraya Goumri-Said, Haci Ozisik, Engin Deligoz and Mohammed Benali Kanoun,
    Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic,
    Semiconductor Science and Technology 28 (2013) 085005 ( abstract )
  416. N Najwa Anua et al.,
    Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides,
    Semiconductor Science and Technology 28 (2013) 105015 ( abstract )
  417. Ruibo Zhang, Thomas J. Emge, Chong Zheng and Jing Li,
    The first single-sized (~1 nm) and periodically ordered array of In2Te3 semiconductor quantum dots self-assembled in solution,
    Journal of Materials Chemistry A 1 (2013) 199–202 ( abstract )
  418. Jiaolin Cui, Yapeng Li, Zhengliang Du, Qingsen Meng and Hong Zhou,
    Promising defect thermoelectric semiconductors Cu1-xGaSbxTe2 (x = 0-0.1) with the chalcopyrite structure,
    Journal of Materials Chemistry A 1 (2013) 677–683 ( abstract )
  419. Koji Moriguchi, Kazuhito Kamei, Kazuhiko Kusunoki, Nobuyoshi Yashiro and Nobuhiro Okada,
    Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides,
    Journal of Materials Research 28 (2013) 7–16 ( abstract )
  420. Wei Wei et al.,
    Synthetic bismuth silicate nanostructures: Photocatalysts grown from silica aerogels precursors,
    Journal of Materials Research 28 (2013) 1658–1668 ( abstract )
  421. Chuan-Hui Zhang, Shuo Huang, Jiang Shen and Nan-Xian Chen,
    Atomistic modeling of Co-Al compounds,
    Journal of Materials Research 28 (2013) 2720–2727 ( abstract )
  422. Zhaohui Chen et al.,
    Pb2B5O9Cl: a chloride borate with second harmonic generation effect,
    Journal of Materials Science 48 (2013) 2590–2596 ( abstract )
  423. Chong Zhang et al.,
    First-principles calculations of elastic moduli of Ti-Mo-Nb alloys using a cluster-plus-glue-atom model for stable solid solutions,
    Journal of Materials Science 48 (2013) 3138–3146 ( abstract )
  424. Ran Yu et al.,
    The stability and elastic properties of NaCl-type MN (M = Ti, V, Zr, Nb, and Ta) compounds investigated by first principles,
    Journal of Materials Science 48 (2013) 3443–3447 ( abstract )
  425. Hongzhi Fu, Xiangkui Chen, Juan Fu, Yanming Ma,
    Orientation dependence of elastic constants and electronic properties of rhenium nitrides first-principle calculations,
    Journal of Materials Science 48 (2013) 4284–4296 ( abstract )
  426. Xiaowei Sun et al.,
    First-principles study of ZrCxN1-x alloys with electron concentration modulation,
    Journal of Materials Science 48 (2013) 7743–7748 ( abstract )
  427. A. Chroneos, E. N. Sgourou, C. A. Londos,
    Impact of the germanium concentration in the stability of E-centers and A-centers in Si1-xGex,
    Journal of Materials Science: Materials in Electronics 24 (2013) 2772–2776 ( abstract )
  428. Liang-Cai Ma, Hong-Sheng Zhao,
    Structural and electronic properties of pentagonal and hexagonal copper nanowires: First-principles investigation,
    Journal of Physics and Chemistry of Solids 74 (2013) 1115–1121 ( abstract )
  429. Bo Kong et al.,
    Magnetic, electronic and optical properties of lanthanide hydrides, GdH2 and GdH3,
    Journal of Physics and Chemistry of Solids 74 (2013) 1322–1328 ( abstract )
  430. Aimin Hao, Xiaocui Yang, Lixin Zhang, Yan Zhu,
    First-principles investigations on physical properties of NdN under high pressure,
    Journal of Physics and Chemistry of Solids 74 (2013) 1504–1508 ( abstract )
  431. Barbara Szpunar, Jerzy Szpunar,
    Density functional studies of selected metal dioxides,
    Journal of Physics and Chemistry of Solids 74 (2013) 1632–1639 ( abstract )
  432. A. Yangthaisong,
    First-Principles Study of Electronic, Elastic, and Lattice Vibrational Properties of Pbnm Orthorhombic SrHfO3,
    Journal of Electronic Materials 42 (2013) 993–998 ( abstract )
  433. G. D. Mahan, J. O. Sofo,
    The Electrical Conductivity of Strontium-Barium Niobate,
    Journal of Electronic Materials 42 (2013) 1375–1376 ( abstract )
  434. Hai-Qing Xie, Li-Jun Tang, Jun-Long Tang, Ping Peng,
    Optical and Electronic Properties of Ni-Doped ZnS: First-Principles Study,
    Journal of Nanoelectronics and Optoelectronics 8 (2013) 297–301 ( abstract )
  435. R. Bassiri et al.,
    Correlations between the mechanical loss and atomic structure of amorphous TiO2-doped Ta2O5 coatings,
    Acta Materialia 61 (2013) 1070–1077 ( abstract )
  436. I. Matsui, T. Uesugi, Y. Takigawa, K. Higashi,
    Effect of interstitial carbon on the mechanical properties of electrodeposited bulk nanocrystalline Ni,
    Acta Materialia 61 (2013) 3360–3369 ( abstract )
  437. Nianduan Lu, Donghua Yang, Liangliang Li,
    Interfacial reaction between Sn-Ag-Cu solder and Co-P films with various microstructures,
    Acta Materialia 61 (2013) 4581–4590 ( abstract )
  438. Ziwei Tang et al.,
    Metal cation-promoted hydrogen generation in activated aluminium borohydride ammoniates,
    Acta Materialia 61 (2013) 4787–4796 ( abstract )
  439. G. X. Zhou et al.,
    N-doped SnO2 nanocrystals with green emission dependent upon mutual effects of nitrogen dopant and oxygen vacancy,
    Acta Materialia 61 (2013) 7342-7347 ( abstract )
  440. J. Feng, B. Xiao, R. Zhou, W. Pan,
    Anisotropy in elasticity and thermal conductivity of monazite-type REPO4 (RE = La, Ce, Nd, Sm, Eu and Gd) from first-principles calculations,
    Acta Materialia 61 (2013) 7364-7383 ( abstract )
  441. Jing Feng, Bing Xiao, Rong Zhou, Wei Pan,
    Thermal conductivity of rare earth zirconate pyrochlore from first principles,
    Scripta Materialia 68 (2013) 727–730 ( abstract )
  442. J. Feng, B. Xiao, R. Zhou, W. Pan,
    Thermal expansion and conductivity of RE2Sn2O7 (RE = La, Nd, Sm, Gd, Er and Yb) pyrochlores,
    Scripta Materialia 69 (2013) 404–404 ( abstract )
  443. Zhenjun Huang et al.,
    Sr3B6O11F2: a promising polar fluoroborate with short UV absorption edge and moderate second harmonic generation response,
    Scripta Materialia 69 (2013) 449–452 ( abstract )
  444. Bin Wang, Ying Liu and Jinwen Ye,
    Mechanical properties and electronic structures of VC, V4C3 and V8C7 from first principles,
    Physica Scripta 88 (2013) 015301 ( abstract )
  445. Yong Liu, Wen-Cheng Hu, De-Jiang Li, Xiao-Qin Zeng and Chun-Shui Xu,
    Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg2Sn under pressure from first principles,
    Physica Scripta 88 (2013) 045302 ( abstract )
  446. Mohammed Zarshenas et al.,
    First principle investigations of the physical properties of hydrogen-rich MgH2,
    Physica Scripta 88 (2013) 065704 ( abstract )
  447. M.A. Kuzovnikov et al.,
    Raman scattering study of α-MgH2 and γ-MgH2,
    Solid State Communications 154 (2013) 77–80 ( abstract )
  448. X.H. Zhou, Y. Huang, X.S. Chen, W. Lu,
    Density functional theory study of the vibrational properties of hydrogenated graphene,
    Solid State Communications 157 (2013) 24–28 ( abstract )
  449. Zuowei Hu, Chuanyu Zhang, Yun Li, Bingyun Ao,
    First-principles study of structural, electronic, optical and bonding properties of celestine, SrSO4,
    Solid State Communications 158 (2013) 5–8 ( abstract )
  450. Xiaohui Yu, Tingjun Hou, Xuhui Sun, Youyong Li,
    Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction,
    Solid State Communications 162 (2013) 28–33 ( abstract )
  451. Guohao Wu, S.K. Zheng, Pengfei Wu, Jie Su, Lei Liu,
    Electronic and optical properties analysis on Bi/N-codoped anatase TiO2,
    Solid State Communications 163 (2013) 7–10 ( abstract )
  452. Li Lei et al.,
    High-pressure Raman spectroscopy study of LiGaO2,
    Solid State Communications 164 (2013) 6–10 ( abstract )
  453. Yiming Liu, Wei Liang, Wanggang Zhang, Jianjun Zhang, Peide Han,
    First principle study of Cu-N, Cu and N-doped anatase TiO2,
    Solid State Communications 164 (2013) 27–31 ( abstract )
  454. Xiaohua Yu, Zhonghao Ge, Benkang Chang, Meishan Wang,
    Electronic structure of Zn doped Ga0.5Al0.5As photocathodes from first-principles,
    Solid State Communications 164 (2013) 50–53 ( abstract )
  455. S.K. Zheng, Guohao Wu, Lei Liu,
    First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy,
    Solid State Communications 165 (2013) 15–18 ( abstract )
  456. Fei Yu, Ming Xu, Ming Jiang, Jiu-Xun Sun,
    The phase transitions and electronic structures of crystalline BeF2 under high-pressure: First-principle calculations,
    Solid State Communications 169 (2013) 14–19 ( abstract )
  457. Hongzhi Luo et al.,
    Martensitic transformation in Heusler alloy Mn2PtIn: Theoretical and experimental investigation,
    Solid State Communications 170 (2013) 44–47 ( abstract )
  458. G. Surucu, K. Colakoglu, E. Deligoz, Y.O. Ciftci,
    Structural, electronic and mechanical properties of W1-xTcxB2 alloys,
    Solid State Communications 171 (2013) 1–4 ( abstract )
  459. N. Li, C.C. Dharmawardhana, K.L. Yao, W.Y. Ching,
    Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC,
    Solid State Communications 174 (2013) 43–45 ( abstract )
  460. Dingfeng Yang et al.,
    CdB10O14(OH)4.H2O with an unprecedented decaborate fundamental building block,
    Materials Research Bulletin 48 (2013) 270–276 ( abstract )
  461. V.V. Atuchin et al.,
    Electronic structure and vibrational properties of KRbAl2B2O7,
    Materials Research Bulletin 48 (2013) 929–934 ( abstract )
  462. Yong Wang, Jianfeng Tang, Xicheng Ouyang, Buqiong Liu, Rong Han Lin,
    Photoluminescence properties of AlN-doped BaMgAl10O17:Eu2+ phosphors,
    Materials Research Bulletin 48 (2013) 2123–2127 ( abstract )
  463. Joao Elias Figueiredo Soares Rodrigues, Edvan Moreira, Debora Morais Bezerra, Adeilton Pereira Maciel, Carlos William de Araujo Paschoal,
    Ordering and phonons in Ba3CaNb2O9 complex perovskite,
    Materials Research Bulletin 48 (2013) 3298–3303 ( abstract )
  464. Bai Lin Lu, Guo Qing Chen, Shen Qu, Hui Su, Wen Long Zhou,
    First-principle calculation of yield stress anomaly of Ni3Al-based alloys,
    Materials Science and Engineering: A 565 (2013) 317–320 ( abstract )
  465. EL Tayeb Bentria, Ibn Khaldoun Lefkaier, Bachir Bentria,
    The effect of vanadium impurity on Nickel Σ5(012) grain boundary,
    Materials Science and Engineering: A 577 (2013) 197–201 ( abstract )
  466. Santosh Kumar, JaePil Jung,
    Mechanical and electronic properties of Ag3Sn intermetallic compound in lead free solders using ab initio atomistic calculation,
    Materials Science and Engineering: B 178 (2013) 10–21 ( abstract )
  467. R. Gillen, J. Robertson,
    Electronic structure of lanthanide oxide high K gate oxides,
    Microelectronic Engineering 109 (2013) 72–74 ( abstract )
  468. Wei-Quan Shao, Chi-Yang Yu, Wen-Cai Lu, Jenq-Gong Duh, Sha-Ou Chen,
    Study of the Zn occupancy leading to the stability improvement for Cu6Sn5 using a first-principles approach,
    Materials Letters 93 (2013) 300–303 ( abstract )
  469. Pan Li et al.,
    ZnWO4/BiOI heterostructures with highly efficient visible light photocatalytic activity: the case of interface lattice and energy level match,
    Journal of Materials Chemistry A 1 (2013) 3421–3429 ( abstract )
  470. Ming-Chung Wu et al.,
    Photo-Kelvin probe force microscopy for photocatalytic performance characterization of single filament of TiO2 nanofiber photocatalysts,
    Journal of Materials Chemistry A 1 (2013) 5715–5720 ( abstract )
  471. Xiaorui Du, Guojun Zou, Yan Zhang and Xiaolai Wang,
    A novel strategy for low-temperature synthesis of Ruddlesden-Popper type layered perovskite La3Mn2O7+δ for methane combustion,
    Journal of Materials Chemistry A 1 (2013) 8411–8416 ( abstract )
  472. Binjie Zheng et al.,
    High-efficiently visible light-responsive photocatalysts: Ag3PO4 tetrahedral microcrystals with exposed {111} facets of high surface energy,
    Journal of Materials Chemistry A 1 (2013) 12635–12640 ( abstract )
  473. Yuping Duan, Zhuo Liu, Yahong Zhang and Ming Wen,
    A theoretical study of the dielectric and magnetic responses of Fe-doped α-MnO2 based on quantum mechanical calculations,
    Journal of Materials Chemistry C 1 (2013) 1990–1994 ( abstract )
  474. Min Zhang et al.,
    BaClBF4: a new noncentrosymmetric pseudo-Aurivillius type material with transparency range from deep UV to middle IR and a high laser damage threshold,
    Journal of Materials Chemistry C 1 (2013) 4740–4745 ( abstract )
  475. Zhiming Shi, Xingang Zhao and Xuri Huang,
    First principles investigation on the stability, magnetic and electronic properties of the fully and partially hydrogenated BN nanoribbons in different conformers,
    Journal of Materials Chemistry C 1 (2013) 6890–6898 ( abstract )
  476. Lei Kang et al.,
    First principles selection and design of mid-IR nonlinear optical halide crystals,
    Journal of Materials Chemistry C 1 (2013) 7363–7370 ( abstract )
  477. Zhijun Zhang et al.,
    Preparation, electronic structure and photoluminescence properties of RE (RE = Ce, Yb)-activated SrAlSi4N7 phosphors,
    Journal of Materials Chemistry C 1 (2013) 7856–7865 ( abstract )
  478. Ting-Feng Yi, Ying Xie, Yan-Rong Zhu, Rong-Sun Zhu, Haoyu Shen,
    Structural and thermodynamic stability of Li4Ti5O12 anode material for lithium-ion battery,
    Journal of Power Sources 222 (2013) 448–454 ( abstract )
  479. J. van de Streek, J. Rantanen and A. D. Bond,
    Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations,
    Acta Crystallographica C 69 (2013) 1229–1233 ( abstract )
  480. R. M. Bhardwaj, B. F. Johnston, I. D. H. Oswald and A. J. Florence,
    A complementary experimental and computational study of loxapine succinate and its monohydrate,
    Acta Crystallographica C 69 (2013) 1273–1278 ( abstract )
  481. Doris E. Braun, Rajni M. Bhardwaj, Alastair J. Florence, Derek A. Tocher, and Sarah L. Price,
    Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates,
    Crystal Growth & Design 13 (2013) 19–23 ( abstract )
  482. Thomas Gelbrich, Doris E. Braun, Arkady Ellern and Ulrich J. Griesser,
    Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences,
    Crystal Growth & Design 13 (2013) 1206–1217 ( abstract )
  483. Nathan McLamb, Prangya Parimita Sahoo, Lindsay Fuoco, and Paul A. Maggard,
    Flux Growth of Single-Crystal Na2Ta4O11 Particles and their Photocatalytic Hydrogen Production,
    Crystal Growth & Design 13 (2013) 2322–2326 ( abstract )
  484. Andrew D. Bond et al.,
    Interpreting the Disordered Crystal Structure of Sodium Naproxen Tetrahydrate,
    Crystal Growth & Design 13 (2013) 3665–3671 ( abstract )
  485. Doris E. Braun et al.,
    Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate,
    Crystal Growth & Design 13 (2013) 4071-4083 ( abstract )
  486. Flavia A. Martin, Mihaela M. Pop, Gheorghe Borodi, Xenia Filip, and Irina Kacso,
    Ketoconazole Salt and Co-crystals with Enhanced Aqueous Solubility,
    Crystal Growth & Design 13 (2013) 4295–4304 ( abstract )
  487. Lan Luo and Paul A. Maggard,
    Effect of Ligand Coordination on the Structures and Visible-Light Photocatalytic Activity of Manganese Vanadate Hybrids,
    Crystal Growth & Design 13 (2013) 5282-5288 ( abstract )
  488. Frederick G. Vogt, Glenn R. Williams, Matthew N. Johnson, and Royston C. B. Copley,
    A Spectroscopic and Diffractometric Study of Polymorphism in Ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2-hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate Hydrochloride,
    Crystal Growth & Design 13 (2013) 5353-5367 ( abstract )
  489. Shanpeng Wang et al.,
    Growth, properties and first-principles study of mid-IR nonlinear optical crystal LiInS2,
    Journal of Crystal Growth 362 (2013) 271–275 ( abstract )
  490. X. S. Lv et al.,
    Growth and Raman spectrum of Ba2Mg(B3O6)2 crystal,
    Journal of Crystal Growth 363 (2013) 220–225 ( abstract )
  491. Jung-Hoon Choi et al.,
    Inclusion behavior of Cs, Sr, and Ba impurities in LiCl crystal formed by layer-melt crystallization: Combined first-principles calculation and experimental study,
    Journal of Crystal Growth 371 (2013) 84–89 ( abstract )
  492. Jin-Hua Luo, Yun-Hong Zhang, Ze-Sheng Li,
    Adsorption of Water on an MgSO4(100) Surface: A First-Principles Investigation,
    ChemPhysChem 14 (2013) 1969–1976 ( abstract )
  493. Yuta Tsuji, Takayuki Semoto, Kazunari Yoshizawa,
    A Bipodal Dicyano Anchor Unit for Single-Molecule Spintronic Devices,
    ChemPhysChem 14 (2013) 2470–2475 ( abstract )
  494. Zhenling Dang, Mingjun Pang, Yanfang Mo, Yongzhong Zhan,
    Theoretical prediction of structural, elastic and electronic properties of Si-doped TiCuGe intermetallics,
    Current Applied Physics 13 (2013) 549–555 ( abstract )
  495. Matiullah Khan et al.,
    Influence of tungsten doping concentration on the electronic and optical properties of anatase TiO2,
    Current Applied Physics 13 (2013) 1376–1382 ( abstract )
  496. Debnarayan Jana, Chia-Liang Sun, Li-Chyong Chen, Kuei-Hsien Chen,
    Effect of chemical doping of boron and nitrogen on the electronic, optical, and electrochemical properties of carbon nanotubes,
    Progress in Materials Science 58 (2013) 565–635 ( abstract )
  497. M.G. Brik, V. Nagirnyi, M. Kirm,
    First-principles calculations of the structural, electronic and elastic properties of ZnWO4 and CdWO4 single crystals at the ambient and elevated pressure,
    Materials Chemistry and Physics 137 (2013) 977–983 ( abstract )
  498. Mao Yang et al.,
    Electronic structures and optical properties of GaN nanotubes with MgGa-ON co-doping,
    Materials Chemistry and Physics 138 (2013) 225–229 ( abstract )
  499. M. G. Brik et al.,
    Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase,
    Materials Chemistry and Physics 140 (2013) 216–221 ( abstract )
  500. Stewart F. Parker,
    Assignment of the vibrational spectrum of L-cysteine,
    Chemical Physics 424 (2013) 75–79 ( abstract )
  501. R. Gremaud et al.,
    Origin of the large anharmonicity in the phonon modes of LiBH4,
    Chemical Physics 427 (2013) 22-29 ( abstract )
  502. Alexis S. Munn, Anibal J. Ramirez-Cuesta, Franck Millange, Richard I. Walton,
    Interaction of methanol with the flexible metal-organic framework MIL-53(Fe) observed by inelastic neutron scattering,
    Chemical Physics 427 (2013) 30-37 ( abstract )
  503. Martin Owen Jones, David M. Royse, Peter P. Edwards, William I.F. David,
    The structure and desorption properties of the ammines of the group II halides,
    Chemical Physics 427 (2013) 38-43 ( abstract )
  504. S. Mukhopadhyay et al.,
    Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory,
    Chemical Physics 427 (2013) 95-100 ( abstract )
  505. Zongyan Zhao et al.,
    Electronic structure and optical properties of wurtzite-kesterite Cu2ZnSnS4,
    Physics Letters A 377 (2013) 417–422 ( abstract )
  506. A. Yangthaisong,
    Electronic and lattice vibrational properties of cubic BaHfO3 from first principles calculations,
    Physics Letters A 377 (2013) 927–931 ( abstract )
  507. Chun-Ran Li et al.,
    Electronic and optical properties of kesterite Cu2ZnSnS4 under in-plane biaxial strains: First-principles calculations,
    Physics Letters A 377 (2013) 2398–2402 ( abstract )
  508. K. Palanisamy, B. B. Das,
    Sol-gel synthesis, crystal structure, electronic properties and magnetic studies of B2+xAsxCo4-3xO7 (0.0 ≤ x ≤ 0.75) composites,
    Journal of Sol-Gel Science and Technology 67 (2013) 321–330 ( abstract )
  509. Nikola Rankovic, Celine Chizallet, Andre Nicolle, and Patrick Da Costa,
    Multiscale Modeling of Barium Sulfate Formation from BaO,
    Industrial & Engineering Chemistry Research 52 (2013) 9086–9098 ( abstract )
  510. Zhenjun Huang et al.,
    Pb8M(BO3)6 (M = Zn, Cd): Two new isostructural lead borates compounds with two-dimensional [Pb8Bi6O18]2 layer structure,
    Solid State Sciences 15 (2013) 73–78 ( abstract )
  511. Hai-Yan Yan, Mei-Guang Zhang, Duo-Hui Huang, Qun Wei,
    First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure,
    Solid State Sciences 18 (2013) 17–23 ( abstract )
  512. Hongwei Huang et al.,
    Synthesis, crystal structure and optical properties of a new beryllium borate, CsBe4(BO3)3,
    Solid State Sciences 18 (2013) 105–109 ( abstract )
  513. J. Ramanna, N. Yedukondalu, K. Ramesh Babu, G. Vaitheeswaran,
    Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides,
    Solid State Sciences 20 (2013) 120–126 ( abstract )
  514. K. Ramesh Babu, G. Vaitheeswaran,
    Structure, elastic and dynamical properties of KN3 and RbN3: A van der Waals density functional study,
    Solid State Sciences 23 (2013) 17–25 ( abstract )
  515. B. Szpunar, J.A. Szpunar, V. Milman, A. Goldberg,
    Implication of volume changes in uranium oxides: A density functional study,
    Solid State Sciences 24 (2013) 44–53 ( abstract )
  516. Erick A. Juarez-Arellano et al.,
    In situ study of the formation of rhenium borides from the elements at high-(p, T) conditions: Extreme incompressibility of Re7B3 and formation of new phases,
    Solid State Sciences 25 (2013) 85–92 ( abstract )
  517. M.W. Guo, Z.Q. Lv, M.G. Qv, Z.P. Shi, W.T. Fu,
    Structural, electronic and magnetic properties of χ-carbides Fe5-xMnxC2 (x = 1-5) from density-functional theory calculations,
    Solid State Sciences 26 (2013) 110-114 ( abstract )
  518. Nurettin Korozlu, Kemal Colakoglu, Engin Deligoz, Sezgin Aydin,
    The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure,
    Journal of Alloys and Compounds 546 (2013) 157–164 ( abstract )
  519. Yan-Rong Zhu et al.,
    Electrochemical performance and lithium-ion intercalation kinetics of submicron-sized Li4Ti5O12 anode material,
    Journal of Alloys and Compounds 547 (2013) 107–112 ( abstract )
  520. Lailei Wu et al.,
    Understanding the mechanical properties of vanadium carbides: Nano-indentation measurement and first-principles calculations,
    Journal of Alloys and Compounds 548 (2013) 60–64 ( abstract )
  521. Yu-hong Huang, Wan-qi Jie, Yan Zhou, Gang-qiang Zha,
    Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressure,
    Journal of Alloys and Compounds 549 (2013) 184–189 ( abstract )
  522. Jianping Long, Lijun Yang, Xuesong Wei,
    Lattice, elastic properties and Debye temperatures of ATiO3 (A = Ba, Ca, Pb, Sr) from first-principles,
    Journal of Alloys and Compounds 549 (2013) 336–340 ( abstract )
  523. M. G. Brik et al.,
    Comparative first-principles analysis of undoped and Co2+-doped α-ZnAl2S4,
    Journal of Alloys and Compounds 550 (2013) 103–108 ( abstract )
  524. Kenan Song, Xiaoping Han, Guosheng Shao,
    Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study,
    Journal of Alloys and Compounds 551 (2013) 118–124 ( abstract )
  525. Yang Ze-jin, Li Jin, Linghu Rong-feng, Cheng Xin-lu, Yang Xiang-dong,
    Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles,
    Journal of Alloys and Compounds 551 (2013) 435–439 ( abstract )
  526. Zhen-Wei Niu, Yan Cheng, Xiang-Rong Chen, Kai Xu, Guang-Fu Ji,
    Elastic and electronic properties of Ce2O3 from first principles,
    Journal of Alloys and Compounds 551 (2013) 672–676 ( abstract )
  527. Y. Y. Cui et al.,
    Interatomic potential to predict favored composition for Hf-Cu-Ni metallic glasses formation,
    Journal of Alloys and Compounds 552 (2013) 55–59 ( abstract )
  528. R. Ma, Q. Xie, J. Huang, W.Y. Yan, X.T. Guo,
    Theoretical study on the electronic structures and magnetism of Fe3Si intermetallic compound,
    Journal of Alloys and Compounds 552 (2013) 324–328 ( abstract )
  529. Yuechan Cao et al.,
    Luminescence properties of Sm3+-doped TiO2 nanoparticles: Synthesis, characterization, and mechanism,
    Journal of Alloys and Compounds 554 (2013) 12–20 ( abstract )
  530. Yuhong Huang, Wanqi Jie, Gangqiang Zha,
    Band gap, electronic and optical properties of Zn1-xCrxS: An ab initio study,
    Journal of Alloys and Compounds 555 (2013) 117–122 ( abstract )
  531. Jian Li, Ming Zhang, Xian Luo,
    Theoretical investigations on phase stability, elastic constants and electronic structures of D022- and L12-Al3Ti under high pressure,
    Journal of Alloys and Compounds 556 (2013) 214–220 ( abstract )
  532. L. J. Wei et al.,
    Investigation of initial epitaxial growth of (Ba, Sr)TiO3 thin film on (0 0 1) SrTiO3 substrate using first-principles calculations,
    Journal of Alloys and Compounds 559 (2013) 11–15 ( abstract )
  533. Lailei Wu et al.,
    The phase stability and mechanical properties of Nb-C system: Using first-principles calculations and nano-indentation,
    Journal of Alloys and Compounds 561 (2013) 220–227 ( abstract )
  534. Qi Wang et al.,
    The electronic and optical properties of quaternary BxGa1-xAs1-ySby alloys with low boron concentration: A first-principles study,
    Journal of Alloys and Compounds 563 (2013) 18–21 ( abstract )
  535. Chris M. Marin, Lu Wang, Joseph R. Brewer, Wai-Ning Mei, Chin Li Cheung,
    Crystalline α-Sm2S3 nanowires: Structure and optical properties of an unusual intrinsically degenerate semiconductor,
    Journal of Alloys and Compounds 563 (2013) 293–299 ( abstract )
  536. Bin Xu et al.,
    The structural, elastic and thermoelectric properties of Fe2VAl at pressures,
    Journal of Alloys and Compounds 565 (2013) 22–28 ( abstract )
  537. Wenlong Yin et al.,
    Synthesis, structure, optical property, and electronic structure of Ba7AgGa5Se15,
    Journal of Alloys and Compounds 565 (2013) 115–119 ( abstract )
  538. Jiang Xu, Jia di Wu, Zhengyang Li, Paul Munroe, Zong-Han Xie,
    Mechanical properties of Cr-alloyed MoSi2-based nanocomposite coatings with a hierarchical structure,
    Journal of Alloys and Compounds 565 (2013) 127–133 ( abstract )
  539. Sezgin Aydin,
    Site-different structures from dilithium hexaboride (Li2B6) to dimagnesium hexaboride (Mg2B6) by first-principles,
    Journal of Alloys and Compounds 569 (2013) 118–125 ( abstract )
  540. Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Guang-Fu Ji,
    Electronic, elastic and thermal properties of SrCu2As2 via first principles calculation,
    Journal of Alloys and Compounds 570 (2013) 156–161 ( abstract )
  541. M. Nazarov et al.,
    Structural and electronic properties of SrAl2O4:Eu2+ from density functional theory calculations,
    Journal of Alloys and Compounds 573 (2013) 6–10 ( abstract )
  542. Z.J. Yang, J. Li, R.F. Linghu, X.L. Cheng, X.D. Yang,
    First-principle investigations on the structural dynamics of Ti2GaN,
    Journal of Alloys and Compounds 574 (2013) 573–579 ( abstract )
  543. Zhi-Qian Chen, Jin Wang, Chun-Mei Li,
    Mechanical deformation modes and anisotropy of IVB transition metal nitrides,
    Journal of Alloys and Compounds 575 (2013) 137–144 ( abstract )
  544. Jian Li, Xueli Xu, Yong Zhou, Ming Zhang, Xian Luo,
    First-principles investigation on the electronic and magnetic properties of cubic Be0.75Mn0.25X (X = S, Se, Te),
    Journal of Alloys and Compounds 575 (2013) 190–197 ( abstract )
  545. Zhiyong Gao, Baishu Chen, Xianglong Meng, Wei Cai,
    Site preference and phase stability of Ti doping Ni-Mn-Ga shape memory alloys from first-principles calculations,
    Journal of Alloys and Compounds 575 (2013) 297–300 ( abstract )
  546. N. Guechi et al.,
    First-principles prediction of the structural, elastic, electronic and optical properties of the Zintl phases MIn2P2 (M = Ca, Sr),
    Journal of Alloys and Compounds 577 (2013) 587–599 ( abstract )
  547. Liang Sun, Yimin Gao, Bing Xiao, Yefei Li, Guoliang Wang,
    Anisotropic elastic and thermal properties of titanium borides by first-principles calculations,
    Journal of Alloys and Compounds 579 (2013) 457–467 ( abstract )
  548. Zuocai Huang, Lei Zhang, Wei Pan,
    Synthesis, structure, elastic properties, lattice dynamics and thermodynamics of YVO4 polymorphs from experiments and density functional theory calculation,
    Journal of Alloys and Compounds 580 (2013) 544–549 ( abstract )
  549. Chao Xiang, Honglin Tan, Jiansheng Lu, Yingxiang Yang, Chenglin Ni,
    First-principles calculations of structural, electronic and optical properties of ZnGaxAl2-xO4 spinel-type oxides,
    Journal of Alloys and Compounds 581 (2013) 139–145 ( abstract )
  550. Xiaofeng Li, Weimin Peng, Hongzhi Fu,
    Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure,
    Journal of Alloys and Compounds 581 (2013) 867–872 ( abstract )
  551. Matiullah Khan, Wenbin Cao, Ning Chen, Asadullah, M. Zubair Iqbal,
    Ab-initio calculations of synergistic chromium-nitrogen codoping effects on the electronic and optical properties of anatase TiO2,
    Vacuum 92 (2013) 32–38 ( abstract )
  552. Jin-Hua Luo, Ai-Min Hu, Xiao-Lin Wang, Yun-Hong Zhang, Ze-Sheng Li,
    Adsorption of water on NaNO3(0 0 1) surface from first-principles calculations,
    Journal of Colloid and Interface Science 393 (2013) 340–346 ( abstract )
  553. Kideok D. Kwon, Keith Refson, Garrison Sposito,
    Understanding the trends in transition metal sorption by vacancy sites in birnessite,
    Geochimica et Cosmochimica Acta 101 (2013) 222–232 ( abstract )
  554. V.L. Vinograd et al.,
    Solid-aqueous equilibrium in the BaSO4-RaSO4-H2O system: First-principles calculations and a thermodynamic assessment,
    Geochimica et Cosmochimica Acta 122 (2013) 398–417 ( abstract )
  555. D. H. Ji et al.,
    Quantum mechanical method for estimating ionicity of spinel ferrites,
    Journal of Magnetism and Magnetic Materials 326 (2013) 197–200 ( abstract )
  556. Liang-Cai Ma, Hong-Sheng Zhao, Wen-Jie Yan,
    Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study,
    Journal of Magnetism and Magnetic Materials 330 (2013) 174–180 ( abstract )
  557. Jianqiang Li et al.,
    Electronic structure and magnetism of binary Fe-based half-Heusler alloys Fe2Z (Z=In, Sn, Sb and As),
    Journal of Magnetism and Magnetic Materials 331 (2013) 82–87 ( abstract )
  558. Z. Q. Lv et al.,
    Electronic, magnetic and elastic properties of γ-Fe4X (X=B/C/N) from density functional theory calculations,
    Journal of Magnetism and Magnetic Materials 333 (2013) 39–45 ( abstract )
  559. H. Y. Jia et al.,
    First-principle calculations on the electronic structures and magnetic properties of Heusler compounds V2ReZ (Z=B, Al, Ga, In, Si, Ge, Sn, Sb),
    Journal of Magnetism and Magnetic Materials 343 (2013) 268–275 ( abstract )
  560. N. Liu, K.L. Yao, G.Y. Gao, J.B. Liu,
    First-principles study of the (001) surface of half-metallic cubic BaCrO3,
    Journal of Magnetism and Magnetic Materials 344 (2013) 60–67 ( abstract )
  561. Maining Ma, Wei Liu, Zhiqiang Chen, Zhenxian Liu and Baosheng Li,
    Compression and structure of brucite to 31 GPa from synchrotron X-ray diffraction and infrared spectroscopy studies,
    American Mineralogist 98 (2013) 33–40 ( abstract )
  562. Dawn L. Geatches, Stewart J. Clark and Hugh C. Greenwell,
    DFT+U investigation of the catalytic properties of ferruginous clay,
    American Mineralogist 98 (2013) 132–140 ( abstract )
  563. Wansheng Xiao, Dayong Tan, Wei Zhou, Jing Liu and Jian Xu,
    Cubic perovskite polymorph of strontium metasilicate at high pressures,
    American Mineralogist 98 (2013) 2096–2104 ( abstract )
  564. F.Y. Zhang, M.F. Yan, Y. You, C.S. Zhang, H.T. Chen,
    Prediction of elastic and electronic properties of cubic Al18Ti2Mg3 phase coexisting with Al3Ti in Al-Ti-Mg system,
    Physica B: Condensed Matter 408 (2013) 68–72 ( abstract )
  565. Lu-Gang Cai, Fa-Min Liu, Dian Zhang, Wen-Wu Zhong,
    The influence of hydrostatic pressure on the electronic structure and optical properties of tin dioxide: A first-principle study,
    Physica B: Condensed Matter 408 (2013) 73–78 ( abstract )
  566. Jianfeng Dai, Chouchou Meng, Qiang Li,
    First-principles study on the magnetism of Mn and Co codoped ZnO,
    Physica B: Condensed Matter 409 (2013) 5–9 ( abstract )
  567. L. He et al.,
    First-principles calculations of optical properties of perfect and defective MgO crystals at high pressure,
    Physica B: Condensed Matter 410 (2013) 137–140 ( abstract )
  568. Xu-Hui Zhu, Tian Zhang, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai,
    Structural and elastic properties of orthorhombic CaGeO3 under pressure from first principles,
    Physica B: Condensed Matter 411 (2013) 81–87 ( abstract )
  569. Zhi-Fan Rao, Rong-Feng Zhou,
    Band structure and optical properties of amber studied by first principles,
    Physica B: Condensed Matter 412 (2013) 32–35 ( abstract )
  570. Yong Cao, Jingchuan Zhu, Yong Liu, Zhonghong Lai, Zhisheng Nong,
    First-principles studies of the structural, elastic, electronic and thermal properties of γ'-Ni3Ti,
    Physica B: Condensed Matter 412 (2013) 45–49 ( abstract )
  571. Xingyi Tan, Changle Chen, Kexin Jin, Yanjun Gao,
    Ferromagnetism in dilute magnetic semiconductors through defect engineering: N-doped BaTiO3,
    Physica B: Condensed Matter 412 (2013) 91–93 ( abstract )
  572. Lei Liu, Yan Bi, Jian Xu, Xiangrong Chen,
    Ab initio study of the structural, elastic, and thermodynamic properties of tungsten monocarbide at high pressure and high temperature,
    Physica B: Condensed Matter 413 (2013) 109–115 ( abstract )
  573. Y. You, M. F. Yan,
    Interactions of foreign interstitial and substitutional atoms in bcc iron from ab initio calculations,
    Physica B: Condensed Matter 417 (2013) 57–69 ( abstract )
  574. Bin Zhang,
    Layered graphene structure of a hexagonal carbon,
    Physica B: Condensed Matter 418 (2013) 73–75 ( abstract )
  575. Piyawong Poopanya, Anucha Yangthaisong,
    Screened-exchange electronic structures and thermodynamic properties of the cubic perovskite BiAlO3,
    Physica B: Condensed Matter 419 (2013) 32–36 ( abstract )
  576. Xuewen Xu et al.,
    Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study,
    Physica B: Condensed Matter 419 (2013) 105–111 ( abstract )
  577. Tariq Mahmood et al.,
    Electronic, elastic, acoustic and optical properties of cubic TiO2: A DFT approach,
    Physica B: Condensed Matter 420 (2013) 74–80 ( abstract )
  578. Bo Jiang et al.,
    Structural stability of β-TiO with disordered vacancies: A first-principles calculation,
    Physica B: Condensed Matter 421 (2013) 110–116 ( abstract )
  579. Xuejia Xie et al.,
    First-principle study of electronic, structural properties and stability of Sn0.5M0.5O2, M=Ti, Mn, Sb, Pb,
    Physica B: Condensed Matter 421 (2013) 132–137 ( abstract )
  580. Jin Yang, Jianping Long, Lijun Yang,
    First-principles investigations of the physical properties of lithium niobate and lithium tantalate,
    Physica B: Condensed Matter 425 (2013) 12–16 ( abstract )
  581. Yuan-Yuan Qi, Yan Cheng, Min Liu, Xiang-Rong Chen, Ling-Cang Cai,
    Phase transition and thermodynamic properties of CaF2 via first principles,
    Physica B: Condensed Matter 426 (2013) 13–19 ( abstract )
  582. Shu-Fang Sheng,
    Pressure-induced phase transition for ScVO4: A first-principles study,
    Physica B: Condensed Matter 426 (2013) 20–23 ( abstract )
  583. Wen-Cheng Hu, Yong Liu, De-Jiang Li, Xiao-Qin Zeng, Chun-Shui Xu,
    Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al-Li-Sc alloys from first-principles calculations,
    Physica B: Condensed Matter 427 (2013) 85–90 ( abstract )
  584. Ji-Dong Zhang, Hai-Feng Wang,
    First-principles calculations of structural and electronic properties of Ta2N3 under high pressures,
    Physica B: Condensed Matter 428 (2013) 89–93 ( abstract )
  585. Yingchun Ding, Min Chen, Wenjuan Wu,
    Stability and mechanical properties of C2N2X (X=O, NH and CH2) from first-principles calculations,
    Physica B: Condensed Matter 428 (2013) 97–105 ( abstract )
  586. Djellal Cherrad et al.,
    Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X=Sn and Hf) distorted perovskites: A reference study to the perfect perovskites,
    Physica B: Condensed Matter 429 (2013) 95–105 ( abstract )
  587. Yongliang An, Zhonghua Li, Jun Shen,
    The visible light absorption property of Cu-doped hydrogen titanate nanotube thin films: An experimental and theoretical study,
    Physica B: Condensed Matter 429 (2013) 127–132 ( abstract )
  588. Tiankai Yao et al.,
    First-principles study of structural stability, elastic and electronic properties of ternary rare earth-transition metal borides and carbides (RTxZ, R=Sc, Y, and La, T=Pt and Pd, Z=B and C, and x=2, 3, and 4),
    Physica B: Condensed Matter 431 (2013) 58–68 ( abstract )
  589. Hong-Quan Song, Jiang Shen, Ping Qian, Nan-Xian Chen,
    Interfacial potentials for Ag/GaN(0 0 0 1) interfaces by inversion of adhesive energy,
    Physica B: Condensed Matter 431 (2013) 97-101 ( abstract )
  590. A. Trejo, R. Vazquez-Medina, G.I. Duchen, M. Cruz-Irisson,
    Anisotropic effects on the radial breathing mode of silicon nanowires: An ab initio study,
    Physica E: Low-dimensional Systems and Nanostructures 51 (2013) 10–14 ( abstract )
  591. James A. Kaduk and Thomas N. Blanton,
    An improved structural model for cellulose II,
    Powder Diffraction 28 (2013) 194–199 ( abstract )
  592. Jun-ichi Tani, Hiroyasu Kido,
    Fabrication and thermoelectric properties of Mg2Si-based composites using reduction reaction with additives,
    Intermetallics 32 (2013) 72–80 ( abstract )
  593. R. Hu et al.,
    First principles investigation on the stability and elastic properties of Ni2Cr1-xMx (M = Nb, Mo, Ta, and W) superlattices,
    Intermetallics 33 (2013) 60–66 ( abstract )
  594. Zhiwen Yang, Jinglian Du, Bin Wen, Chuanzheng Hu, Roderick Melnik,
    First principles studies on the structural, elastic, electronic properties and heats of formation of Mg-AE (AE = Ca, Sr, Ba) intermetallics,
    Intermetallics 32 (2013) 156–161 ( abstract )
  595. Hongzhi Luo et al.,
    Electronic structure and possible martensitic transformation in Mn2NiGe and Ni2MnGe,
    Intermetallics 38 (2013) 139–143 ( abstract )
  596. Hongzhi Fu, Zhufeng Hou, Juan Fu, Yanming Ma,
    Elastic anisotropy and phonon focusing in NiAl: Atomic study,
    Intermetallics 42 (2013) 156–164 ( abstract )
  597. Shili Shu et al.,
    Effect of strain rate on the compression behavior of TiAl and TiAl-2Mn alloys fabricated by combustion synthesis and hot press consolidation,
    Intermetallics 43 (2013) 24–28 ( abstract )
  598. L. Zhang, S. L. Wang, X. F. Rui, Y. K. Li, Y. Zhou,
    Different Oxygen Vacancy Influence on the Electronic Structure of Ca4Al2O6-yFe2As2 Superconductor,
    Journal of Superconductivity and Novel Magnetism 26 (2013) 619–622 ( abstract )
  599. Xiao-Sheng Song, Shengjie Dong, Hui Zhao,
    First Principles Study of Structural, Magnetic and Electronic Properties of PbX (X=S and Se) Doped with B, C and N,
    Journal of Superconductivity and Novel Magnetism 26 (2013) 3437–3442 ( abstract )
  600. Meng-Meng Li et al.,
    A New Thiophenyl Pyrazoline Fluorescent Probe for Cu2+ in Aqueous Solution and Imaging in Live Cell,
    Journal of Fluorescence 23 (2013) 1263–1269 ( abstract )
  601. He Lin, Shun-Guan Zhu, Lin Zhang, Xin-Hua Peng & Hong-Zhen Li,
    Synthesis and First Principles Investigation of HMX/NMP Cocrystal Explosive,
    Journal of Energetic Materials 31 (2013) 261–272 ( abstract )
  602. He Lin et al.,
    Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of HMX/NTO cocrystal explosive,
    International Journal of Quantum Chemistry 113 (2013) 1591–1599 ( abstract )
  603. Xiaohui Yu, Tingjun Hou, Youyong Li, Xuhui Sun, Shuit-Tong Lee,
    Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations,
    International Journal of Quantum Chemistry 113 (2013) 2546–2553 ( abstract )
  604. Qiong Wu, Weihua Zhu, Heming Xiao,
    Pressure effects on structural, electronic, absorption, and thermodynamic properties of crystalline 2,4,6-triamino-3,5-dinitropyridine-1-oxide: A DFT study,
    Journal of Physical Organic Chemistry 26 (2013) 589–595 ( abstract )
  605. Xiao-qiu Ye et al.,
    Thermodynamics of Sc-H and Sc-D Systems: Experimental and Theoretical Studies,
    Journal of Fusion Energy 32 (2013) 254–257 ( abstract )
  606. Guikai Zhang et al.,
    Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study,
    International Journal of Hydrogen Energy 38 (2013) 1157–1165 ( abstract )
  607. D. Sen, R. Thapa, K.K. Chattopadhyay,
    Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study,
    International Journal of Hydrogen Energy 38 (2013) 3041–3049 ( abstract )
  608. J. Zhang, Y.C. Zhou, Z.S. Ma, L.Q. Sun, P. Peng,
    Strain effect on structural and dehydrogenation properties of MgH2 hydride from first-principles calculations,
    International Journal of Hydrogen Energy 38 (2013) 3661–3669 ( abstract )
  609. Chaoquan Hu, Siu-Wa Ting, Kwong-Yu Chan, Wei Huang,
    Insights into hydrogen generation from formic acid on PtRuBiOx in aqueous solution at room temperature,
    International Journal of Hydrogen Energy 38 (2013) 8720–8731 ( abstract )
  610. Bingyun Ao, Zhengjun Zhang, Yuping He, Yiping Zhao,
    Semiconducting ground-state of three polymorphs of Mg2NiH4 from first-principles calculations,
    International Journal of Hydrogen Energy 38 (2013) 16471-16476 ( abstract )
  611. Hsuan-Chung Wu, Yu-Siang Lin, and Syuan-Wei Lin,
    Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations,
    International Journal of Photoenergy (2013) 289328 ( abstract )
  612. Yanguo Li, Cheng Chen, and Fucheng Zhang,
    Al and Si Influences on Hydrogen Embrittlement of Carbide-Free Bainitic Steel,
    Advances in Materials Science and Engineering (2013) 382060 ( abstract )
  613. Jiangni Yun, Zhiyong Zhang, and Tieen Yin,
    Effect of Intrinsic Point Defect on the Magnetic Properties of ZnO Nanowire,
    The Scientific World Journal (2013) 541496 ( abstract )
  614. Steven N. Girard et al.,
    Analysis of Phase Separation in High Performance PbTe-PbS Thermoelectric Materials,
    Advanced Functional Materials 23 (2013) 747–757 ( abstract )
  615. Frederik Claeyssens, Judy N. Hart, Nicholas C. Norman, Neil L. Allan,
    Ultra-Flexible Boron-Oxygen 3D Solid-State Networks,
    Advanced Functional Materials 23 (2013) 5887-5892 ( abstract )
  616. Bei Zhang et al.,
    Electronic structure and linear optical properties of mixed alkali-metal borophosphates (LiK2BP2O8, Li3K2BP4O14): A first-principles study,
    Functional Materials Letters 6 (2013) 1350046 ( abstract )
  617. Gael Baldissin, Daniel J. Bull,
    n-Diamond: Dynamical stability of proposed structures,
    Diamond and Related Materials 34 (2013) 60–64 ( abstract )
  618. A. Yelisseyev et al.,
    Optical properties of impact diamonds from the Popigai astrobleme,
    Diamond and Related Materials 37 (2013) 8–16 ( abstract )
  619. Hongxia Bu, Xiaopeng Wang, Yan Xi, Xiaoyang Zhao, Mingwen Zhao,
    Role of acetylenic bonds in the mechanical, electronic and optical properties of yne-diamonds,
    Diamond and Related Materials 37 (2013) 55–63 ( abstract )
  620. Haichuan Chen, Xia Lei, Lijun Yang, Jianping Long,
    Compositional effect of zirconium on structural, electronical, elastic and thermodynamic properties of PbTi(1-x)ZrxO3,
    Superlattices and Microstructures 64 (2013) 274-282 ( abstract )
  621. Peng Zhang et al.,
    Theory studies on the linear and nonlinear optical properties of MnHg(SCN)4 crystal,
    Optics Communications 286 (2013) 322–328 ( abstract )
  622. Hua Yu et al.,
    Electronic structure and luminescent properties of Ca5(PO4)2(SiO4):Eu2+ green-emitting phosphor for white light emitting diodes,
    Optics Communications 289 (2013) 103–108 ( abstract )
  623. Qing-Bo Wang, Cui Zhou, Juan Wu, Tao Lu,
    A GGA+U study of the optical properties of vanadium doped ZnO with and without single intrinsic vacancy,
    Optics Communications 297 (2013) 79–84 ( abstract )
  624. Hsuan-Chung Wu, Yen-Chun Peng, Chieh-Cheng Chen,
    Effects of Ga concentration on electronic and optical properties of Ga-doped ZnO from first principles calculations,
    Optical Materials 35 (2013) 509–515 ( abstract )
  625. M.G. Brik, N.M. Avram, A.S. Gruia,
    Calculation of the spectral, structural, and electronic properties of NaCrSi2O6 and LiCrSi2O6 crystals,
    Optical Materials 35 (2013) 1772–1775 ( abstract )
  626. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu, Hong-Yan Wang, Zheng-Tang Liu,
    BaTiO3: Energy, geometrical and electronic structure, relationship between optical constant and density from first-principles calculations,
    Optical Materials 35 (2013) 2629–2637 ( abstract )
  627. Jufan Zhang, Bing Li, Bo Wang, Shen Dong,
    Analysis on formation mechanism of ultra-smooth surfaces in atmospheric pressure plasma polishing,
    The International Journal of Advanced Manufacturing Technology 65 (2013) 1239–1245 ( abstract )
  628. Ji-Hong Zhao, Xian-Bin Li, Zhan-Guo Chen, Xing Meng, and Gang Jia,
    Precise measurement of weak strain by second-harmonic generation from silicon (111) surface,
    Journal of the Optical Society of America B 30 (2013) 1200–1204 ( abstract )
  629. Kai Li et al.,
    Linear and nonlinear optical properties of Na3La2(BO3)3 crystal,
    Optics & Laser Technology 54 (2013) 407–412 ( abstract )
  630. Changpeng Chen,
    The electronic and optical properties of Cu doped CdI2,
    Optik 124 (2013) 3230–3234 ( abstract )
  631. M. Ajmal Khan, N. Bouarissa,
    Optical and energy-loss spectra of ZnS from ab initio molecular dynamics simulation: Temperature effect,
    Optik 124 (2013) 5095–5098 ( abstract )
  632. P.A. Burr, S.T. Murphy, S.C. Lumley, M.R. Wenman, R.W. Grimes,
    Hydrogen accommodation in Zr second phase particles: Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4,
    Corrosion Science 69 (2013) 1–4 ( abstract )
  633. L.J. Yang, B. Liu, L.J. Chen, S.W. Gao,
    The quantitative interpretation by measurement using the magnetic memory method (MMM)-based on density functional theory,
    NDT & E International 55 (2013) 15–20 ( abstract )
  634. Ping-Yu Wang et al.,
    Homochiral helical coordination polymers constructed from achiral ligand of 5-(3-pyridyl)-isophthalic acid,
    Inorganica Chimica Acta 404 (2013) 155–159 ( abstract )
  635. Zhaohui Chen et al.,
    Exploration of a new compound in the M-B-O-X (M: alkali metals; X: halogen) system: Preparation, crystal and electronic structures, and optical properties of Na3B6O10Br,
    Inorganica Chimica Acta 406 (2013) 205–210 ( abstract )
  636. Zhi-Fan Rao, Rong-Feng Zhou,
    Electronic structure and optical properties of resin,
    Spectrochimica Acta Part A 105 (2013) 618–622 ( abstract )
  637. Katarzyna Luczynska-Szymczak, Wojciech Starosta, Kacper Druzbicki,
    Solid-state DFT-assisted Raman study of titaniate nanostructures,
    Spectrochimica Acta Part A 116 (2013) 646–650 ( abstract )
  638. M.N. Iliev, V.G. Hadjiev, A.P. Litvinchuk,
    Raman and infrared spectra of brookite (TiO2): Experiment and theory,
    Vibrational Spectroscopy 64 (2013) 148–152 ( abstract )
  639. Thomas F. Whale, Stewart J. Clark, John L. Finney, Christoph G. Salzmann,
    DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV,
    Journal of Raman Spectroscopy 44 (2013) 290–298 ( abstract )
  640. E.I. Volkova, I.A. Jones, R. Brooks, Y. Zhu, E. Bichoutskaia,
    Meso-scale modelling of shock wave propagation in a SiC/Al nanocomposite reinforced with WS2-inorganic fullerene nanoparticles,
    Composite Structures 96 (2013) 601–605 ( abstract )
  641. W. Hu et al.,
    {111}-specific twinning structures in nonstoichiometric ZrC0.6 with ordered carbon vacancies,
    Journal of Applied Crystallography 46 (2013) 43–47 ( abstract )
  642. Xiaoyu Yang et al.,
    An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice,
    Concurrency and Computation: Practice and Experience 25 (2013) 385–409 ( abstract )
  643. Yuan-Yuan Jin, Xiao-Yu Kuang, Zhen-Hua Wang & Xiao-Fen Huang,
    Effect of pressure on structural phase transition and elastic properties in NiSi,
    High Pressure Research 33 (2013) 15–26 ( abstract )
  644. T. Chihi, A. Bouhemadou & S. Bin-Omran,
    Structural, elastic, and thermodynamic properties under pressure of the FeC in the martensitic phase: an ab-initio study,
    High Pressure Research 33 (2013) 572–583 ( abstract )
  645. F.N. Skomurski, J.W. Wang, R.C. Ewing, U. Becker,
    Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x≤0.25),
    Journal of Nuclear Materials 434 (2013) 422–433 ( abstract )
  646. Lindsay C. Shuller, Rodney C. Ewing, Udo Becker,
    Np-incorporation into uranyl phases: A quantum-mechanical evaluation,
    Journal of Nuclear Materials 434 (2013) 440–450 ( abstract )
  647. S.C. Lumley et al.,
    The stability of alloying additions in Zirconium,
    Journal of Nuclear Materials 437 (2013) 122–129 ( abstract )
  648. Yingjie Zhang, Inna Karatchevtseva, Mengjun Qin, Simon C. Middleburgh, Gregory R. Lumpkin,
    Raman spectroscopic study of natural and synthetic brannerite,
    Journal of Nuclear Materials 437 (2013) 149–153 ( abstract )
  649. B. Szpunar, J.A. Szpunar,
    Application of density functional theory in assessing properties of thoria and recycled fuels,
    Journal of Nuclear Materials 439 (2013) 243–250 ( abstract )
  650. Jin Yang, Jianping Long, Lijun Yang, Dongmei Li,
    First-principles investigations of the physical properties of binary uranium silicide alloys,
    Journal of Nuclear Materials 443 (2013) 195-199 ( abstract )
  651. P.A. Burr, S.T. Murphy, S.C. Lumley, c, M.R. Wenman, R.W. Grimes,
    Hydrogen solubility in zirconium intermetallic second phase particles,
    Journal of Nuclear Materials 443 (2013) 502-506 ( abstract )
  652. Xian-Zhou Zhang, Ke-Sheng Shen, Zhao-Yong Jiao, Xiao-Fen Huang,
    A study of the electronic structures and optical properties of CuXTe2 (X = Al, Ga, In) ternary semiconductors,
    Computational and Theoretical Chemistry 1010 (2013) 67–72 ( abstract )
  653. Qi-Jun Liu, Wei Zeng, Fu-Sheng Liu, Zheng-Tang Liu,
    First-principles study of hydronitrogen compounds: Molecular crystalline NH4N3 and N2H5N3,
    Computational and Theoretical Chemistry 1014 (2013) 37–42 ( abstract )
  654. Ruiqiu Liu,
    Adsorption and dissociation of H2O on Au(1 1 1) surface: A DFT study,
    Computational and Theoretical Chemistry 1019 (2013) 141–145 ( abstract )
  655. Li Nie, Wenbiao Zhou, Yongzhong Zhan,
    Theoretical investigation of the Al-Cr-B orthorhombic ternary compounds,
    Computational and Theoretical Chemistry 1020 (2013) 51–56 ( abstract )
  656. Xiaohui Li, Hongtao Gao, Guangjun Liu,
    A LDA+U study of the hybrid graphene/anatase TiO2 nanocomposites: Interfacial properties and visible light response,
    Computational and Theoretical Chemistry 1025 (2013) 30-34 ( abstract )
  657. M. F. M. Taib et al.,
    First-Principles Calculation of the Structural, Elastic, Electronic and Lattice Dynamics of GeTiO3,
    Ferroelectrics 452 (2013) 122-128 ( abstract )
  658. M. F. M. Taib, M. K. Yaakob, O. H. Hassan & M. Z. A. Yahya,
    Structural, Electronic, and Lattice Dynamics of PbTiO3, SnTiO3, and SnZrO3: A Comparative First-Principles Study,
    Integrated Ferroelectrics 142 (2013) 119–127 ( abstract )
  659. Jiancheng Shi, Dongxu Li & Dongli Yu,
    Study on Structure and Electronic Properties of Single-Walled B4C4 Nanotubes,
    Integrated Ferroelectrics 145 (2013) 165–169 ( abstract )
  660. Gerardo Algara-Siller et al.,
    Electron-beam engineering of single-walled carbon nanotubes from bilayer graphene,
    Carbon 65 (2013) 80–86 ( abstract )
  661. Hongxia Bu, Mingwen Zhao, Aizhu Wang, Xiaopeng Wang,
    First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons,
    Carbon 65 (2013) 341–348 ( abstract )
  662. Lucjan Sobczyk, Andrzej Pawlukojc, Eugeniusz Grech, Adam Huczynski, Bogumil Brzezinski,
    Extremely different structures and vibrational spectra of tetramethylpyrazine nitrate dihydrate in solid and solutions,
    Journal of Molecular Structure 1037 (2013) 264–270 ( abstract )
  663. Lin Zhou et al.,
    Synthesis, crystal structure and optical properties of a new lithium dilead pentaborate, LiPb2B5O10,
    Journal of Molecular Structure 1040 (2013) 180–183 ( abstract )
  664. He Lin, Shun-Guan Zhu, Hong-Zhen Li, Xin-Hua Peng,
    Synthesis, characterization, AIM and NBO analysis of HMX/DMI cocrystal explosive,
    Journal of Molecular Structure 1048 (2013) 339–348 ( abstract )
  665. Lei Geng, Zhong-Zhen Luo, Wen-Dan Cheng,
    A new Sb-based polysulfide: Ba3Sb2S7 containing (S2)2- ligand,
    Journal of Molecular Structure 1048 (2013) 482–486 ( abstract )
  666. Lin Zhou et al.,
    Synthesis, crystal structure, optical properties and theoretical calculations of a new potassium lead pentaborate, KPbB5O9,
    Journal of Molecular Structure 1049 (2013) 473–478 ( abstract )
  667. Alejandro Trejo and Miguel Cruz-Irisson,
    Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures,
    Molecules 18 (2013) 4776–4785 ( abstract )
  668. Xiao Hu, Qing Lu, Yanqin Sun, Jiongming Zhang,
    Mechanism of trace element adsorption on a clean and S precoated Pd(1 1 1) surface: Insight from density functional theory calculations,
    Fuel 107 (2013) 290–298 ( abstract )
  669. Y.-J. Zhou et al.,
    Adsorption of Sulfur-Containing Species on LaCrO3 (001) Surface: A First-Principles Study,
    Fuel Cells 13 (2013) 1040-1047 ( abstract )
  670. D. Banerjee, D. Sen, K.K. Chattopadhyay,
    Simple chemical synthesis of porous carbon spheres and its improved field emission by water vapor adsorption,
    Microporous and Mesoporous Materials 171 (2013) 201–207 ( abstract )
  671. Li-Ming Yang, Ponniah Ravindran, Ponniah Vajeeston, Stian Svelle, Mats Tilset,
    A quantum mechanically guided view of Cd-MOF-5 from formation energy, chemical bonding, electronic structure, and optical properties,
    Microporous and Mesoporous Materials 175 (2013) 50–58 ( abstract )
  672. Peng Wang et al.,
    Syntheses, structures, sorption and magnetic properties of copper(II) frameworks with varied topologies,
    Microporous and Mesoporous Materials 175 (2013) 116–124 ( abstract )
  673. Chao Gao, Xiangyang Ma, Deren Yang,
    Density functional theory study of the impact of tin doping on oxygen diffusion in Czochralski silicon,
    physica status solidi (a) 210 (2013) 2199-2203 ( abstract )
  674. Yongliang An, Zhonghua Li, Dongjun Wang, Jun Shen,
    Origin of the visible light absorption of Co2+ and NH4+ co-doped hydrogen titanate nanotube thin films,
    physica status solidi (b) 250 (2013) 1592-1598 ( abstract )
  675. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu, Hong-Yan Wang, Zheng-Tang Liu,
    Theoretical study of structural, elastic, electronic properties, and dispersion of optical functions of hexagonal ZnTiO3,
    physica status solidi (b) 250 (2013) 1810-1815 ( abstract )
  676. Dayong Tan et al.,
    Effects of pressure on PbWO4-III,
    Physics and Chemistry of Minerals 40 (2013) 341–348 ( abstract )
  677. Linlin Chang, Xi Liu, Hong Liu, Hiroshi Kojitani, Sicheng Wang,
    Vibrational mode analysis and heat capacity calculation of K2SiSi3O9-wadeite,
    Physics and Chemistry of Minerals 40 (2013) 563–574 ( abstract )
  678. Jiang Xu, Linlin Liu, Zhengyang Li, Paul Munroe, Zong-Han Xie,
    Effect of Al addition upon mechanical robustness and corrosion resistance of Mo5Si3/MoSi2 gradient nanocomposite coatings,
    Surface and Coatings Technology 223 (2013) 115–125 ( abstract )
  679. H.Y. Wang, S. Zhang, D.J. Li, S.Y. Liu,
    The simulation of adhesion, stability, electronic structure of W/ZrB2 interface using first-principles,
    Surface and Coatings Technology 228 (2013) A583–S587 ( abstract )
  680. H. Y. Wang et al.,
    First-principles study on stability and electronic properties of W(001), W(110) and W(111) surfaces,
    Surface and Coatings Technology 229 (2013) 55–59 ( abstract )
  681. Matiullah Khan et al.,
    Effect of Ag doping concentration on the electronic and optical properties of anatase TiO2: a DFT-based theoretical study,
    Research on Chemical Intermediates 39 (2013) 1633–1644 ( abstract )
  682. Alexandre Zanchet et al.,
    Optical constants of NH3 and NH3:N2 amorphous ices in the near-infrared and mid-infrared regions,
    The Astrophysical Journal 777 (2013) 26 ( abstract )
  683. Andrew S. Tatton et al.,
    Probing Hydrogen Bonding in Cocrystals and Amorphous Dispersions Using 14N-1H HMQC Solid-State NMR,
    Molecular Pharmaceutics 10 (2013) 999–1007 ( abstract )
  684. Frederick G. Vogt, Hao Yin, Rachel G. Forcino, and Lianming Wu,
    17O Solid-State NMR as a Sensitive Probe of Hydrogen Bonding in Crystalline and Amorphous Solid Forms of Diflunisal,
    Molecular Pharmaceutics 10 (2013) 3433–3446 ( abstract )
  685. Frederick G. Vogt, Glenn R. Williams, Royston C. B. Copley,
    Solid-State NMR Analysis of a Boron-Containing Pharmaceutical Hydrochloride Salt,
    Journal of Pharmaceutical Sciences 102 (2013) 3705–3716 ( abstract )
  686. Bingtian Tu, Hao Wang, Xiao Liu, Weimin Wang, Zhengyi Fu,
    First-Principles Study on Site Preference of Aluminum Vacancy and Nitrogen Atoms in γ-Alon,
    Journal of the American Ceramic Society 96 (2013) 1937–1943 ( abstract )
  687. Yi-Fei Wang et al.,
    Luminescence and Structural Properties of High Stable Si-N-Doped BaMgAl10O17:Eu2+ Phosphors Synthesized by a Mechanochemical Activation Route,
    Journal of the American Ceramic Society 96 (2013) 2562–2569 ( abstract )
  688. Chuan-Ling Diao et al.,
    First-Principle Calculation and Assignment for Vibrational Spectra of Ba(Mg1/2W1/2)O3 Microwave Dielectric Ceramic,
    Journal of the American Ceramic Society 96 (2013) 2898–2905 ( abstract )
  689. Bin Liu et al.,
    Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations,
    Journal of the American Ceramic Society 96 (2013) 3304-3311 ( abstract )
  690. Yan-Chun Zhou et al.,
    Theoretical Prediction and Experimental Investigation on the Thermal and Mechanical Properties of Bulk β-Yb2Si2O7,
    Journal of the American Ceramic Society 96 (2013) 3891-3900 ( abstract )
  691. M.K. Yaakob et al.,
    First principle study on structural, elastic and electronic properties of cubic BiFeO3,
    Ceramics International 39 (2013) S283–S286 ( abstract )
  692. M.F.M. Taib et al.,
    First principles calculation on structural and lattice dynamic of SnTiO3 and SnZrO3,
    Ceramics International 39 (2013) S297–S300 ( abstract )
  693. Yanchun Zhou, Bin Liu,
    Theoretical investigation of mechanical and thermal properties of MPO4 (M = Al, Ga),
    Journal of the European Ceramic Society 33 (2013) 2817–2821 ( abstract )
  694. S. Bouras, B. Ghebouli, M. Benkerri, M.A. Ghebouli, A. Bouhemadou,
    First-principles calculations on elastic, electronic and optical properties for the alkaline platinum hydrides A2PtH6 (A=K, Rb and Cs),
    Materials Science in Semiconductor Processing 16 (2013) 940–946 ( abstract )
  695. Saadi Berri, D. Maouche, N. Bouarissa, Y. Medkour,
    First principles study of structural, electronic and optical properties of AgSbS2,
    Materials Science in Semiconductor Processing 16 (2013) 1439-1446 ( abstract )
  696. T. Chihi et al.,
    First-principles calculations of structural, electronic and optical properties of BaGaXH (X=Si, Ge, Sn),
    Materials Science in Semiconductor Processing 16 (2013) 1558-1565 ( abstract )
  697. Ke Liu et al.,
    Method of preparation and thermodynamic properties of transparent Y3Al5O12 nanoceramics,
    Journal of Thermal Analysis and Calorimetry 111 (2013) 289–294 ( abstract )
  698. Xianzi Chen, Xuegong Yu, Xiaodong Zhu, Peng Chen, and Deren Yang,
    First-Principles Study of Interstitial Boron and Oxygen Dimer Complex in Silicon,
    Applied Physics Express 6 (2013) 041301 ( abstract )
  699. Wanli Ma and Gang Zhang,
    Structural Deformation of Graphene-Nanotube Contacts: First-Principles Simulations,
    Japanese Journal of Applied Physics 52 (2013) 035101 ( abstract )
  700. Tsuyoshi Maeda and Takahiro Wada,
    First-Principles Studies on Cd Doping in CuInSe2 and Related Compounds during Chemical Bath Deposition of CdS Buffer Layer,
    Japanese Journal of Applied Physics 52 (2013) 061201 ( abstract )
  701. Shiyao Luo, Jiahao Li, and Baixin Liu,
    Glass-Forming Region of Ni-Nb-Ag System and the Corresponding Atomic Configuration Studied by Monte Carlo Simulation,
    Journal of the Physical Society of Japan 82 (2013) 124603 ( abstract )
  702. Felix Fernandez-Alonso et al.,
    Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-Principles Modelling,
    Journal of the Physical Society of Japan 82 (2013) SA001 ( abstract )
  703. Tokuteru Uesugi, Syo Miyamae, Kenji Higashi,
    Enthalpies of Solution in Ti-X (X = Mo, Nb, V and W) Alloys from First-Principles Calculations,
    Materials Transactions 54 (2013) 484–492 ( abstract )
  704. Tokuteru Uesugi, Kenji Higashi,
    First-Principles Calculation of Grain Boundary Excess Volume and Free Volume in Nanocrystalline and Ultrafine-Grained Aluminum,
    Materials Transactions 54 (2013) 1597–1604 ( abstract )
  705. Weimin Peng, Xiaofeng Li, Junyi Du,
    First Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Li2CdGeS4,
    Materials Transactions 54 (2013) 2167-2172 ( abstract )
  706. Zhaohui Li, Dongyan Ding, Qiang Liu and Congqin Ning,
    Hydrogen Sensing with Ni-Doped TiO2 Nanotubes,
    Sensors 13 (2013) 8393-8402 ( abstract )
  707. Meng Hu et al.,
    Compressed carbon nanotubes: A family of new multifunctional carbon allotropes,
    Scientific Reports 3 (2013) 1331 ( abstract )
  708. Lei Kang, Zheshuai Lin, Jingui Qin & Chuangtian Chen,
    Two novel nonlinear optical carbonates in the deep-ultraviolet region: KBeCO3F and RbAlCO3F2,
    Scientific Reports 3 (2013) 1366 ( abstract )
  709. Humberto Terrones, Florentino Lopez-Urias & Mauricio Terrones,
    Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides,
    Scientific Reports 3 (2013) 1549 ( abstract )
  710. Ayse Berkdemir et al.,
    Identification of individual and few layers of WS2 using Raman Spectroscopy,
    Scientific Reports 3 (2013) 1755 ( abstract )
  711. Jiaxin Zheng et al.,
    Interfacial Properties of Bilayer and Trilayer Graphene on Metal Substrates,
    Scientific Reports 3 (2013) 2081 ( abstract )
  712. Ashkan Salamat, Malek Deifallah, Raul Quesada Cabrera, Furio Cora & Paul F. McMillan,
    Identification of new pillared-layered carbon nitride materials at high pressure,
    Scientific Reports 3 (2013) 2122 ( abstract )
  713. Bo Xu, Qianqian Wang & Yongjun Tian,
    Bulk modulus for polar covalent crystals,
    Scientific Reports 3 (2013) 3068 ( abstract )
  714. Zhongrui Wang, HongYu Yu & Haibin Su,
    The transport properties of oxygen vacancy-related polaron-like bound state in HfOxs,
    Scientific Reports 3 (2013) 3246 ( abstract )
  715. Wei Wang et al.,
    A new cathode material for super-valent battery based on aluminium ion intercalation and deintercalation,
    Scientific Reports 3 (2013) 3383 ( abstract )
  716. Yoshiki Matsui, Koichiro Seki, Akihide Hibara & Teruyasu Mizoguchi,
    An estimation of molecular dynamic behaviour in a liquid using core-loss spectroscopy,
    Scientific Reports 3 (2013) 3503 ( abstract )
  717. Yong Cao, Jingchuan Zhu, Yong Liu, Zhishen Long,
    Thermodynamic properties of MC (M = V, Nb, Ta): First-principles calculations,
    Modern Physics Letters B 27 (2013) 1341035 ( abstract )
  718. Li Xia Zhang, Juan Zhang, Qing Y Shao,
    Effects of nitrogen substitutional doping on the electrical properties of small radius (4,0) single-walled carbon nanotubes,
    Modern Physics Letters B 27 (2013) 1350003 ( abstract )
  719. Zhao-Yong Jiao, Yi-Jun Niu, Shu-Hong Ma, Xiao-Fen Huang,
    Structural, elastic and mechanical properties of TMN (TM = Ti, V, Cr): A DFT study,
    Modern Physics Letters B 27 (2013) 1350158 ( abstract )
  720. Li-Na Jiang,
    First-principles studies of pressure-induced structural and insulator-to-metal transitions in alkaline-earth-metal dicarbides MC2 (M = Ca, Sr and Ba),
    Modern Physics Letters B 27 (2013) 1350221 ( abstract )
  721. Y. C. Ding, A. P. Xiang, X. H. Zhu, J. Luo, X. F. Hu,
    First principles study on electronic and optical properties of Al-doped γ-Ge3N4,
    International Journal of Modern Physics B 26 (2013) 1250200 ( abstract )
  722. Cui-Ming Tang, Xiao-Xu Chen, Jun Wang, Yan-Fei Hu, Hong-Yan Wang,
    First-principle investigation of electric structures and thermodynamic properties for zirconium nitride under high pressure,
    International Journal of Modern Physics B 27 (2013) 1350040 ( abstract )
  723. Yi-Ming Chen, Wei Cheng, Bin Liao, Xu Zhang,
    Structural, elastic and electronic properties of oxygen substitution in cubic Zr3N4 and Ti3N4,
    International Journal of Modern Physics B 27 (2013) 1350095 ( abstract )
  724. Meili Guo, Jiulin Du,
    Electronic and optical properties of C-N-codoped TiO2: A first-principles GGA+U investigation,
    International Journal of Modern Physics B 27 (2013) 1350123 ( abstract )
  725. songtao Li, Yang Liu, Zhi Ren, Xiaohong Zhang, Guodong Liu,
    Electronic structure and half-metallicity of Heusler alloy Mn2RhAl,
    International Journal of Modern Physics B 27 (2013) 1350161 ( abstract )
  726. J.N. Yun, Z.Y. Zhang, J.F. Yan, W. Zhao,
    First-principles study of Sc-doping effect on the stability, electronic structure and photocatalytic properties of Sr2TiO4,
    Thin Solid Films 542 (2013) 276–280 ( abstract )
  727. Ying-Chun Ding & Min Chen,
    Mechanical properties, anisotropy and hardness of group IVA ternary spinel nitrides,
    Molecular Physics 111 (2013) 3054-3066 ( abstract )
  728. Adam Y. Brewer et al.,
    The crystalline structure of the phenazine overlayer physisorbed on a graphite surface,
    Molecular Physics 111 (2013) 3823-3830 ( abstract )
  729. Zhiwei Cui, Yi Sun & Jianmin Qu,
    Development of semi-ab initio interionic potential for CaO and MgO,
    Molecular Simulation 39 (2013) 956–967 ( abstract )
  730. Wei Wang, Bo Jiang, Weiyi Xiong, Zhen Wang, Shuqiang Jiao,
    A nanoparticle Mg-doped Li4Ti5O12 for high rate lithium-ion batteries,
    Electrochimica Acta 114 (2013) 198-204 ( abstract )
  731. Masato Mogi et al.,
    Combined In-Situ X-ray Absorption Spectroscopy and First-Principles Calculation Studies on Local Structural and Electronic Structural Alternations of LiNi1/3Co1/3Mn1/3O2,
    ECS Transacations 50 (2013) 47-58 ( abstract )
  732. Shunpei Yamazaki,
    A Possibility of Crystalline Indium-Gallium-Zinc-Oxide to Very Large Scale Integration,
    ECS Transacations 54 (2013) 85-96 ( abstract )
  733. Michael Parkes et al.,
    Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through Ab Initio Calculations,
    ECS Transacations 57 (2013) 2419-2427 ( abstract )
  734. Takayoshi Ishimoto, Yumi Ito, Haruhiko Kohno and Michihisa Koyama,
    Density Functional Theory Calculation of Spin-State Transition in LaCoO3,
    ECS Transacations 57 (2013) 2655-2660 ( abstract )
  735. Longwei Mei et al.,
    The investigation of thermal neutron scattering data for molten salt Flibe,
    Journal of Nuclear Science and Technology 50 (2013) 682–688 ( abstract )
  736. Lipeng Wang, Xinbiao Jiang, Zhumin Zhao, Lixin Chen,
    Investigation of thermal neutron scattering cross sections for LiH,
    Nuclear Engineering and Design 262 (2013) 365–370 ( abstract )
  737. Yuanshuai Zhu, Zhibei Qu, Guilin Zhuang, Wulin Chen, Jianguo Wang,
    Coronal multi-walled silicon nanotubes,
    Journal of Energy Chemistry 22 (2013) 408–412 ( abstract )
  738. Hua Yu et al.,
    Electronic structure and photoluminescence properties of yellow-emitting Ca10Na(PO4)7: Eu2+ phosphor for white light-emitting diodes,
    Journal of Luminescence 143 (2013) 132–136 ( abstract )
  739. Hydrothermal synthesis of ZnSe:Cu quantum dots and their luminescent mechanism study by first-principles,
    Hydrothermal synthesis of ZnSe:Cu quantum dots and their luminescent mechanism study by first-principles,
    Journal of Luminescence 143 (2013) 185–192 ( abstract )
  740. Hai-Li Yu et al.,
    First-Principles Study of Ni2CrAl Intermetallic Compound with Non-Heusler Phase,
    Asian Journal of Chemistry 25 (2013) 1410–1414 ( abstract )
  741. Miao Sun, Gonglian Wu, Hui Zhang and Guiling Zhang,
    Stability and Electronic Properties of ON-Doped Zigzag BC2N Nanotubes,
    Asian Journal of Chemistry 25 (2013) 10349-10352 ( abstract )
  742. Q.Y. Shao, G.W. Wang, J. Zhang, K.G. Zhu,
    First principles calculation of lithium-phosphorus co-doped diamond,
    Condensed Matter Physics 16 (2013) 13702 ( abstract )
  743. S.K. Jain and P. Srivastava,
    Strain energy calculations of hexagonal boron nanotubes: An ab-initio approach,
    Condensed Matter Physics 16 (2013) 33802 ( abstract )
  744. Feng Li-Ping, Wang Zhi-Qiang and Liu Zheng-Tang,
    First-Principles Calculations on Electronic, Chemical Bonding and Optical Properties of Cubic Hf3N4,
    Communications in Theoretical Physics 59 (2013) 105–109 ( abstract )
  745. JunTang Dong, FuChun Zhang, WeiHu Zhang, ZhiYong Zhang,
    First-principles study on electronic structures and optical properties of the single-walled (n, 0) ZnO nanotubes,
    Science China Physics, Mechanics and Astronomy 56 (2013) 706–712 ( abstract )
  746. ZeJin Yang et al.,
    Lattice instability of V2AlC at high pressure,
    Science China Physics, Mechanics and Astronomy 56 (2013) 916–924 ( abstract )
  747. YongHua Duan, Yong Sun,
    Thermodynamics properties and thermal conductivity of Mg2Pb at high pressure,
    Science China Physics, Mechanics and Astronomy 56 (2013) 1854–1860 ( abstract )
  748. Jing Chang, XiaoLin Zhou, GuoPing Zhao, Li Wang,
    A first-principles study of the structural, electronic and elastic properties of solid nitromethane under pressure,
    Science China Physics, Mechanics and Astronomy 56 (2013) 1874–1881 ( abstract )
  749. Lu Peng-Xian and Qu Ling-Bo,
    Electronic Structure, Lattice Dynamics and Thermoelectric Properties of PbTe from First-Principles Calculation,
    Chinese Physics Letters 30 (2013) 017101 ( abstract )
  750. Sun Hong-Guo, Zhou Zhong-Xiang, Yuan Cheng-Xun and Yang Xiao-Niu,
    Research with KNbO3 Bulk and Surface Properties Based on Density Functional Theory,
    Chinese Physics Letters 30 (2013) 027302 ( abstract )
  751. Guan Li et al.,
    First Principle Study on the Influence of Sr/Ti Ratio on the Atomic Structure and Dislocation Behavior of SrTiO3,
    Chinese Physics Letters 30 (2013) 047703 ( abstract )
  752. Cai Lu-Gang, Liu Fa-Min, Zhong Wen-Wu and Zhang Dian,
    The Electronic Structures and Optical Properties of Substituted Rare-Earth Manganite Tb1-xYbxMnO3,
    Chinese Physics Letters 30 (2013) 053601 ( abstract )
  753. Liu Xian-Kun and Tang Bin,
    The Structure and Elastic and Thermodynamic Properties of Cubic-NbH2 under High Pressures from First-Principles Calculations2,
    Chinese Physics Letters 30 (2013) 066201 ( abstract )
  754. A. Yangthaisong,
    The Structural, Electronic and Elastic Properties, and the Raman Spectra of Orthorhombic CaSnO3 through First Principles Calculations,
    Chinese Physics Letters 30 (2013) 077101 ( abstract )
  755. Qi Chen-Jin, Feng Jing, Zhou Rong-Feng, Jiang Ye-Hua and Zhou Rong,
    First Principles Study on the Stability and Mechanical Properties of MB (M=V, Nb and Ta) Compounds,
    Chinese Physics Letters 30 (2013) 117101 ( abstract )
  756. Tan Yu and Wang Yan-Guo,
    Strain-Sensitive Current-Voltage Characteristics of ZnSe Nanowire in Metal-Semiconductor-Metal Nanostructure,
    Chinese Physics Letters 30 (2013) 117901 ( abstract )
  757. Liu Shi-Yu et al.,
    First-principles study on the geometric and electronic structures and phase transition of PbZr1-xTixO3 solid solutions,
    Chinese Physics B 22 (2013) 017702 ( abstract )
  758. Li Xing-Xiu, Tao Xiao-Ma, Chen Hong-Mei, Ouyang Yi-Fang and Du Yong,
    The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations,
    Chinese Physics B 22 (2013) 026201 ( abstract )
  759. Zhang Fu-Chun, Dong Jun-Tang, Zhang Wei-Hu and Zhang Zhi-Yong,
    Ferromagnetism of V-doped ZnO nanowires,
    Chinese Physics B 22 (2013) 027503 ( abstract )
  760. Liu Li-Ying, Wang Ru-Zhi, Zhu Man-Kang and Hou Yu-Dong,
    Site occupation of doping La3+ cations and phase transition in Na0.5Bi0.5TiO3-BaTiO3 solid solution,
    Chinese Physics B 22 (2013) 036401 ( abstract )
  761. Ma Shi-Jia et al.,
    Ferromagnetism in ZnO with (Mn,Li) codoping,
    Chinese Physics B 22 (2013) 037102 ( abstract )
  762. Zhang Yuan-Yue, Shao Tian-Min, and Su Kang,
    First-principles study of electronic properties of interfacial atoms in metal-metal contact electrification,
    Chinese Physics B 22 (2013) 053403 ( abstract )
  763. Kong Bo, Zhou Zhu-Wen, Chen De-Liang and Ling-hu Rong-Feng,
    Structures and phase transitions of ScH3 under high pressure,
    Chinese Physics B 22 (2013) 057102 ( abstract )
  764. Wang Qing, Liang Ji-Feng, Zhang Ren-Hui, Li Qiang and Dai Jian-Feng,
    First-principle study on optical properties of N-La-codoped anatase TiO,
    Chinese Physics B 22 (2013) 057801 ( abstract )
  765. Niu Wen-Xia, Zhang Hong, Gong Min and Cheng Xin-Lu,
    First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh,
    Chinese Physics B 22 (2013) 066802 ( abstract )
  766. Hao Ai-Min and Bai Jing,
    First-principles calculations of electronic and magnetic properties of CeN: The LDA + U method,
    Chinese Physics B 22 (2013) 107102 ( abstract )
  767. Lu Peng-Xian, Qu Ling-Bo and Cheng Qiao-Huan,
    A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes,
    Chinese Physics B 22 (2013) 117101 ( abstract )
  768. Zhang Cai-Li et al.,
    Tensile properties of phase interfaces in Mg-Li alloy: A first principles study,
    Chinese Physics B 22 (2013) 126802 ( abstract )
  769. Wang Peng et al.,
    Pits and adatoms at the interface of 1-ML C84/Ag (111),
    Chinese Physics B 22 (2013) 126803 ( abstract )
  770. Liang-Cai Ma, Hong-Sheng Zhao, and Wen-Jie Yan,
    First-Principles Study of the Structural, Electronic, and Magnetic Properties of Cu-Fe, Cu-Co, and Cu-Ni Linear and Zigzag Nanowires,
    Chinese Journal of Physics 51 (2013) 368–377 ( abstract )
  771. Yahui Liu, Jingyi Wu, Wei Zhao, Jinglong Chu, Tao Qi,
    Study on Lithium Insertion in Lepidocrocite and λ-MnO2 Type TiO2: A First-Principles Prediction,
    Chinese Journal of Chemistry 31 (2013) 1257–1262 ( abstract )
  772. Geng Lei, Zhang Hao, Cheng Wen-Dan,
    Ba2SbGaS5: Solid-State Synthesis, Crystal and Electronic Structures, and Property Characterization,
    Chinese Journal of Structural Chemistry 32 (2013) 538–544 ( abstract )
  773. Ting-Ting Tan, Xi Chen, Ting-Ting Guo, Zheng-Tang Liu,
    Effects of Oxygen Vacancy on the Electronic Structure of Monoclinic HfO2 and its Defect Energy States by the first principles calculation,
    Chinese Journal of Structural Chemistry 32 (2013) 1013–1018 ( abstract )
  774. B. Ghebouli et al.,
    Structural, Elastic, and Electronic Properties of CuClxBr1-x Compounds under Pressure,
    Chinese Journal of Physics 51 (2013) 738-751 ( abstract )
  775. B. Kong, Z.-W. Zhou, X.-W. Sun, L. Zhang and R.-F. Ling-Hu,
    Structural Stabilities and Elastic Constants of EuX (X = O, S, Se, and Te) Compounds at High Pressure,
    Acta physica Polonica. A 123 (2013) 720–727 ( abstract )
  776. Vidhya G. Nair, C. Ganeshraj, P. N. Santhosh, and V. Subramanian,
    Ab initio calculations of yttrium chromite,
    AIP Conf. Proc. 1512 (2013) 846–847 ( abstract )
  777. Changpeng Chen, Jianxiong Xie, Shuibo Chen, Yanli Li,
    First principles calculations of electronic and optical properties of Zr-doped La2O3,
    Canadian Journal of Physics 91 (2013) 801–807 ( abstract )
  778. Z. J. Yang et al.,
    Electronic and phononic properties of V2AlC via first principles,
    Canadian Journal of Physics 91 (2013) 822–825 ( abstract )
  779. Rongna Chen, Faming Gao, Zhiping Li,
    Effect of chemical bond parmeters on hardness, isomer shift, and dielectric constant of rare earth ferroborates,
    Canadian Journal of Chemistry 91 (2013) 177–180 ( abstract )
  780. Qiong Wu, Weihua Zhu, Heming Xiao,
    DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures,
    Canadian Journal of Chemistry 91 (2013) 968–973 ( abstract )
  781. Shu-ming Wen, Jiu-shuai Deng, Yong-jun Xian, Liu Dan,
    Theory analysis and vestigial information of surface relaxation of natural chalcopyrite mineral crystal,
    Transactions of Nonferrous Metals Society of China 23 (2013) 796–803 ( abstract )
  782. Yi-fu Wang, Qing-lin Xia, Yan Yu,
    First principles calculation of electronic structure, chemical bonding and elastic properties of ultra-incompressible Re2P,
    Transactions of Nonferrous Metals Society of China 23 (2013) 3400-3404 ( abstract )
  783. Mei-guang Zhang, Hai-yan Yan, Qun Wei, Duo-hui Huang,
    Elastic and thermodynamic properties of Re2N at high pressure and high temperature,
    Transactions of Nonferrous Metals Society of China 23 (2013) 3714-3721 ( abstract )
  784. C. Z. Fan et al.,
    A novel layer-structured PtN2: First-principles calculations,
    Journal of Superhard Materials 35 (2013) 339-349 ( abstract )
  785. Chao Zhang et al.,
    Effects of N Concentration on Electronic Structure and Optical Absorption Properties of N-Doped SrTiO3 from First Principles,
    Materials Science Forum 749 (2013) 561–568 ( abstract )
  786. Ke Qiang Xie et al.,
    Structure Simulation Calculation of Impurities B with Fe, Al or Ca in Metallurgical Grade Silicon,
    Materials Science Forum 750 (2013) 216–219 ( abstract )
  787. Zhong Bo Zhou et al.,
    Stability of α Phase in Ti Alloys Containing Al or Zr from First-Principles Calculations,
    Materials Science Forum 634–638 (2013) 1831–1835 ( abstract )
  788. Qing Gong Song, Hui Zhao, Yi Fei Chen, Jian Hai Kang, Yan Rui Guo,
    First-Principles Study on Energy Property and Stability of Y3Al5O12 Crystal,
    Materials Science Forum 634–638 (2013) 2531–2536 ( abstract )
  789. Yi Wei Qin, Sen Kai Lu,
    Structural Stability and Electronic Properties of Fe-Doped B13C2: First-Principles Investigation,
    Advanced Materials Research 652–654 (2013) 344–347 ( abstract )
  790. Jing Ao, Chun Mei Li, Zhi Qian Chen, Jin Wang,
    Effect of Carbon Doped in BN on Electronic Structures and Mechanical Properties,
    Advanced Materials Research 652–654 (2013) 1410–1415 ( abstract )
  791. Miao Sun et al.,
    Theoretical Study of Adsorption CO Molecule on Palladium-Doped Boron Nitride Nanotubes,
    Advanced Materials Research 662 (2013) 233–238 ( abstract )
  792. Dong Mei Bi, Liang Qiao, Xiao Ying Hu, Shu Jie Liu,
    Geometrical and Electronic Structure Investigations of S-Doped Graphene,
    Advanced Materials Research 669 (2013) 144–148 ( abstract )
  793. Xiao Cui Yang, En Jie Zhang, Hong Yuan Ma, Jun Ping Xiao,
    First-Principles Investigations of Structural Stability of LuN,
    Advanced Materials Research 690-693 (2013) 559–563 ( abstract )
  794. Jian Ling Fan, Yong Sen Wei, Sen Kai Lu,
    Structural Stability, Electronic and Optical Properties of Ni-Doped Boron Carbide by First Principles Calculation,
    Advanced Materials Research 690-693 (2013) 602–606 ( abstract )
  795. Jing Ao et al.,
    Effect of Carbon Doped in BN on Thermodynamic Properties,
    Advanced Materials Research 706-708 (2013) 85–89 ( abstract )
  796. Wen Dan Cheng, Chen Sheng Lin, Zhong Zhen Luo, Yi Yang,
    Study on Nonlinear Optical Properties of BSS Material,
    Advanced Materials Research 747 (2013) 497-500 ( abstract )
  797. Ai Ling Ding, Feng Li, Chun Mei Li, Jing Ao, Zhi Qian Chen,
    Study of Thermodynamic Properties of Superhard w-BC2N,
    Advanced Materials Research 750-752 (2013) 1141-1145 ( abstract )
  798. Jiang Ni Yun, Tieen Yin, Zhi Yong Zhang,
    First-Principles Calculation of the Electronic Structure of SrTiO3,
    Advanced Materials Research 750-752 (2013) 1199-1202 ( abstract )
  799. Xiao Xiao Sun, Chun Lei Wu, Wei Wei Chen, Hai Sheng Liu,
    Structural and Elastic Properties of Antimony Triiodide from First-Principles Calculations,
    Advanced Materials Research 750-752 (2013) 1782-1785 ( abstract )
  800. Guo Ying Zhang, Ran Chu, Hui Zhang, Chun Ming Liu,
    The Oxidation Mechanism of FeCrAl Alloy Added with Rare Earth Y from First-Principle Study,
    Advanced Materials Research 853 (2013) 192-197 ( abstract )
  801. Zhang Sheng Shi, Chong Wang, Tao Pan, Peng Fei Ji, Yu Yang,
    Effect of Surface Passivation on Optical and Electronic Properties of Ultrathin Single-Layer Silicon Nanosheets Compared to Bulk Silicon,
    Advanced Materials Research 873 (2013) 787-792 ( abstract )
  802. Peng Fei Ji, Chong Wang, Jie Yang, Zhang Sheng Shi, Yu Yang
    Photoelectric Properties of the Doped Silicon with Carbon Family Elements,
    Advanced Materials Research 873 (2013) 793-798 ( abstract )
  803. Ying Xi et al.,
    First-Principle Study on the Photocatalystic Properties of Tungsten Doped Monoclinic BiVO4 Crystallites,
    Advanced Materials Research 873 (2013) 845-849 ( abstract )
  804. Lian Wei Shan et al.,
    The Density Functional Study of Electronic Properties for Bismuth Aluminate,
    Advanced Materials Research 873 (2013) 877-882 ( abstract )
  805. Lin Zhou, Qing Ming Zhang, Guang Fu Ji, Zi Zheng Gong,
    First Principle Study for the Melting Properties of Face-Centred-Cubic Aluminum,
    Key Engineering Materials 535-536 (2013) 342–345 ( abstract )
  806. Jie Qiong Zeng, Hong Yu,
    Oxidation-Induced Redshifts in the Energy Gap of Silicon Quantum Dots,
    Key Engineering Materials 562-565 (2013) 852–857 ( abstract )
  807. Xin Pei Yan, Lan Fang Yao, Xiong Tang,
    First-Principle Calculation of the Co Doped Anatase TiO2,
    Key Engineering Materials 562-565 (2013) 1161–1165 ( abstract )
  808. Xiong Tang, Lan Fang Yao, Xin Pei Yan, Jun Long Kang,
    First-Principles Calculations on Pure and Y-Doped Anatase TiO2,
    Key Engineering Materials 562-565 (2013) 1166–1170 ( abstract )
  809. Feng Li et al.,
    Research on the Elastic Property of Three New Superhard Materials,
    Applied Mechanics and Materials 302 (2013) 165–169 ( abstract )
  810. Jian Xin Zhu, Da Wei Jin, Jian Zhang, Hong Liang Zhao,
    Surface Stoichiometry and Oxidation of NiTi,
    Applied Mechanics and Materials 307 (2013) 387–390 ( abstract )
  811. Jian Ying Li, Jing Zhang, Qi Zhi Cao, Yi Fang Ouyang,
    First-Principles Calculation of Elastic Constants for FeP,
    Applied Mechanics and Materials 321-324 (2013) 1761–1765 ( abstract )
  812. Xiao Cui Yang, Fang Liu, Xiang Yi Luo, Hong Yu Lin, Jun Ping Xiao,
    First-Principles Calculations of Electronic and Structural Properties of LaN under High Pressure,
    Applied Mechanics and Materials 331 (2013) 563–566 ( abstract )
  813. Fan Liu, Ling Zhang,
    Numerical Analysis of Irradiation Effects on Metal Materials of Fusion Reactor,
    Applied Mechanics and Materials 364 (2013) 547–552 ( abstract )
  814. Jiu Shuai Deng, Shu Ming Wen, Dan Liu, Shao Jun Bai, Qin Bo Cao,
    Internal Geometric and Electronic Structures of Natural Bornite Crystal,
    Applied Mechanics and Materials 368-370 (2013) 747-751 ( abstract )
  815. Ming Zhu Yang, Jing Guo, Mei Shan Wang,
    Research on Optical Properties of Ga1-xAlxN with Different Al Component,
    Applied Mechanics and Materials 423-426 (2013) 258-262 ( abstract )
  816. Jing Guo, Ming Zhu Yang, Mei Shan Wang,
    Theoretical Study on Absorption Properties of InxGa1-xAs with Different In Component,
    Applied Mechanics and Materials 423-426 (2013) 439-442 ( abstract )
  817. Tariq Mahmood et al.,
    Pressure Induced Structural and Electronic Bandgap Properties of Anatase and Rutile TiO2,
    Sains Malaysiana 42 (2013) 231–237 ( abstract )
  818. Qiong Wu, Weihua Zhu, Heming Xiao,
    First-Principles Study of the Three Polymorphs of Crystalline 1,1-Diamino-2,2-dinitrotheylene,
    Bulletin of the Korean Chemical Society 34 (2013) 2281–2285 ( abstract )
  819. Yijie Zeng et al.,
    Structural and stable properties of ZnSe/Si core-shell nanowire heterostructures: The first principles calculation,
    In Proc. SPIE 9068, Eighth International Conference on Thin Film Physics and Applications, eds. J. Chu and C. Wang (2013) 90680B ( abstract )
  820. Florentino Lopez-Urias, Ruitao Lv, Humberto Terrones and Mauricio Terrones,
    Doped Graphene: Theory, Synthesis, Characterization, and Applications,
    In: Graphene Chemistry: Theoretical Perspectives (2013) 183-207 ( abstract )
  821. Akihisa Shimomura et al.,
    Crystallography of Excimer laser-crystallized In-Ga-Zn-O film,
    In: 2013 Twentieth International Workshop on Active-Matrix Flatpanel Displays and Devices (2013) 155-158 ( abstract )
  822. Wen-Dan Cheng et al.,
    Syntheses and Properties of Some Bi-Containing Compounds with Noncentrosymmetric Structure,
    In: Bismuth-Containing Compounds, Springer Series in Materials Science 186 (2013) 321-341 ( abstract )
  823. Barbara Szpunar and Jerzy Szpunar,
    Thoria Ehancement of Nuclear Reactor Safety,
    Physics Internationa 4 (2013) 110-119 ( abstract )
  824. Guoqiang Qin et al.,
    Electronic band Gap of ZnO under triaxial strain,
    Journal of Wuhan University of Technology-Mater. Sci. Ed. 28 (2013) 48–51 ( abstract )

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