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CASTEP Scientific References - 2018

  1. Yishang Wu et al.,
    Electron density modulation of NiCo2S4 nanowires by nitrogen incorporation for highly efficient hydrogen evolution catalysis,
    Nature Communications 9 (2018) 1425 ( abstract )
  2. Claire L. Hobday et al.,
    Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling,
    Nature Communications 9 (2018) 1429 ( abstract )
  3. Yurui Xue et al.,
    Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution,
    Nature Communications 9 (2018) 1460 ( abstract )
  4. Edgar A. Engel, Andrea Anelli, Michele Ceriotti, Chris J. Pickard & Richard J. Needs ,
    Mapping uncharted territory in ice from zeolite networks to ice structures,
    Nature Communications 9 (2018) 2173 ( abstract )
  5. Yongtao Zou et al.,
    Thermoelasticity and anomalies in the pressure dependence of phonon velocities in niobium,
    Applied Physics Letters 112 (2018) 011901 ( abstract )
  6. Haichang Lu, Yuzheng Guo, and John Robertson,
    Band edge states, intrinsic defects, and dopants in monolayer HfS2 and SnS2,
    Applied Physics Letters 112 (2018) 062105 ( abstract )
  7. J. E. Beevers et al.,
    Enhanced magnetoelectric effect in M-type hexaferrites by Co substitution into trigonal bi-pyramidal sites,
    Applied Physics Letters 112 (2018) 082401 ( abstract )
  8. Yuta Saito and John Robertson,
    Direct transition of a HfGeTe4 ternary transition-metal chalcogenide monolayer with a zigzag van der Waals gap,
    APL Materials 6 (2018) 046104 ( abstract )
  9. Xiao Dong, Yongyong Wang and Xiaohui Song,
    Engineering intermediate-band photovoltaic material by heavily co-doping selenium and nitrogen in silicon,
    Applied Physics Express 11 (2018) 011303 ( abstract )
  10. Xiao Dong, Yongyong Wang, Xiaohui Song and Feng Yang,
    First-principles studies of a photovoltaic material based on silicon heavily codoped with sulfur and nitrogen,
    Applied Physics Express 11 (2018) 031303 ( abstract )
  11. Xiao Dong, Xiuxiu Fang, Yongyong Wang, Xiaohui Song and Zhansheng Lu,
    Modulating the band structure and sub-bandgap absorption of Co-hyperdoped silicon by co-doping with shallow-level elements,
    Applied Physics Express 11 (2018) 061301 ( abstract )
  12. Mengfei Lu et al.,
    Effects of (C, N, S, P)/V co-doping on the electronic structures of InNbO4 from first principle calculations,
    Materials Research Express 5 (2018) 025515 ( abstract )
  13. Han-Yu Xue et al.,
    Studying the properties of a predicted tetragonal silicon by first principles,
    Materials Research Express 5 (2018) 035910 ( abstract )
  14. Senlin Li, Jinliang Huang, Xiangmei Ning, Yongcha Chen and Qingkui Shi,
    First-principles study of Mn-S codoped anatase TiO2,
    Materials Research Express 5 (2018) 045005 ( abstract )
  15. Renhui Zhang, Yingchang Yang, Senlin Leng and Qing Wang,
    Photocatalytic activity of Ti3+ self-doped dark TiO2 ultrafine nanorods, grey SiO2 nanotwin crystalline, and their composite under visible light,
    Materials Research Express 5 (2018) 045044 ( abstract )
  16. Toshihiro Okajima, Junjun Jia and Yuzo Shigesato,
    Geometric structure of Sn dopants in sputtered TiO2 film revealed by x-ray absorption spectroscopy and first-principles DFT calculations,
    Materials Research Express 5 (2018) 046412 ( abstract )
  17. Zhan-Ju Jia, Yu-An Wang, Zong-Yan Zhao and Qing-Ju Liu,
    Structural and electronic properties of low-index stoichiometric Cu2ZnSnS4 surfaces,
    Materials Research Express 5 (2018) 055902 ( abstract )
  18. S.-R. G. Christopoulos et al.,
    Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases,
    Journal of Applied Physics 123 (2018) 025103 ( abstract )
  19. A. Kordatos, N. Kelaidis, and A. Chroneos,
    Defect pair formation in fluorine and nitrogen codoped TiO2,
    Journal of Applied Physics 123 (2018) 161510 ( abstract )
  20. E. M. Benecha and E. B. Lombardi,
    Cu doped diamond: Effect of charge state and defect aggregation on spin interactions in a 3d transition metal doped wide band-gap semiconductor,
    Journal of Applied Physics 123 (2018) 185706 ( abstract )
  21. Lingyu Liu et al.,
    3D hybrid carbon composed of multigraphene bridged by carbon chains,
    AIP Advances 8 (2018) 015019 ( abstract )
  22. Y. D. Zhang and J. Feng,
    CH3NH3Pb1−xMgxI3 perovskites as environmentally friendly photovoltaic materials,
    AIP Advances 8 (2018) 015218 ( abstract )
  23. Guiping Liu et al.,
    Crystal structure and elasticity of Al-bearing phase H under high pressure,
    AIP Advances 8 (2018) 055219 ( abstract )
  24. Si Zhou, Cheng-Cheng Liu, Jijun Zhao & Yugui Yao,
    Monolayer group-III monochalcogenides by oxygen functionalization: a promising class of two-dimensional topological insulators,
    npj Quantum Materials 3 (2018) 16 ( abstract )
  25. Prutthipong Tsuppayakorn-aek, Wei Luo, Rajeev Ahuja & Thiti Bovornratanaraks,
    The High-Pressure Superconducting Phase of Arsenic,
    Scientific Reports 8 (2018) 3026 ( abstract )
  26. T. J. Willis et al.,
    Diffusion mechanism in the sodium-ion battery material sodium cobaltate,
    Scientific Reports 8 (2018) 3210 ( abstract )
  27. Jamie L. Manson et al.,
    Implications of bond disorder in a S=1 kagome lattice,
    Scientific Reports 8 (2018) 4745 ( abstract )
  28. Yi Wen, Yun Xu, Kyle S. Brinkman & Lindsay Shuller-Nickles,
    Atomistic scale investigation of cation ordering and phase stability in Cs-substituted Ba1.33Zn1.33Ti6.67O16, Ba1.33Ga2.66Ti5.67O16 and Ba1.33Al2.66Ti5.33O16 hollandite,
    Scientific Reports 8 (2018) 5003 ( abstract )
  29. Prutthipong Tsuppayakorn-aek, Wei Luo, Teeraphat Watcharatharapong, Rajeev Ahuja & Thiti Bovornratanaraks,
    Structural prediction of host-guest structure in lithium at high pressure,
    Scientific Reports 8 (2018) 5278 ( abstract )
  30. Weiwei Xu, Chongyang Chen, Chao Tang, Youyong Li & Lai Xu,
    Design of Boron Doped C2N-C3N Coplanar Conjugated Heterostructure for Efficient HER Electrocatalysis,
    Scientific Reports 8 (2018) 5661 ( abstract )
  31. Weiguang Ran et al.,
    Break the Interacting Bridge between Eu3+ Ions in the 3D Network Structure of CdMoO4: Eu3+ Bright Red Emission Phosphor,
    Scientific Reports 8 (2018) 5936 ( abstract )
  32. Apostolos Kordatos, Navaratnarajah Kuganathan, Nikolaos Kelaidis, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Defects and lithium migration in Li2CuO2,
    Scientific Reports 8 (2018) 6754 ( abstract )
  33. M. R. Calvo et al.,
    Influence of Relativistic Effects on the Contact Formation of Transition Metals,
    Physical Review Letters 120 (2018) 076802 ( abstract )
  34. Volker L. Deringer, Chris J. Pickard, and Gabor Csanyi,
    Data-Driven Learning of Total and Local Energies in Elemental Boron,
    Physical Review Letters 120 (2018) 156001 ( abstract )
  35. Dean Smith et al.,
    Postaragonite phases of CaCO3 at lower mantle pressures,
    Physical Review Materials 2 (2018) 013605 ( abstract )
  36. Chris J. Pickard,
    Real-space pairwise electrostatic summation in a uniform neutralizing background,
    Physical Review Materials 2 (2018) 013806 ( abstract )
  37. Thomas Malcherek and Michael Fischer,
    Phase transitions of titanite CaTiSiO5 from density functional perturbation theory,
    Physical Review Materials 2 (2018) 023602 ( abstract )
  38. Gavin Woolman et al.,
    Structural and electronic properties of the alkali metal incommensurate phases,
    Physical Review Materials 2 (2018) 053604 ( abstract )
  39. Jack Binns et al.,
    Formation of H2-rich iodine-hydrogen compounds at high pressure,
    Physical Review B 97 (2018) 024111 ( abstract )
  40. Pablo Lopez Rios, Bartomeu Monserrat, and Richard J. Needs,
    Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values,
    Physical Review B 97 (2018) 054104 ( abstract )
  41. Edgar A. Engel, Yuting Li, and Richard J. Needs,
    First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice,
    Physical Review B 97 (2018) 054312 ( abstract )
  42. V. Rajaji et al.,
    Structural, vibrational, and electrical properties of 1T−TiTe2 under hydrostatic pressure: Experiments and theory,
    Physical Review B 97 (2018) 085107 ( abstract )
  43. Yuanyuan He et al.,
    Tuning the electronic transport anisotropy in α-phase phosphorene through superlattice design,
    Physical Review B 97 (2018) 085119 ( abstract )
  44. Alexander P. Litvinchuk et al.,
    Lattice dynamical probe of phase transformations in niobium oxyfluoride Nb2O2F3,
    Physical Review B 97 (2018) 094306 ( abstract )
  45. Xin-Ling He et al.,
    Predicting the ground-state structure of sodium boride,
    Physical Review B 97 (2018) 100102 ( abstract )
  46. D. Zimmer et al.,
    Pressure-induced changes of the structure and properties of monoclinic α-chalcocite Cu2S,
    Physical Review B 97 (2018) 134111 ( abstract )
  47. Kunkun Li, Duanduan Yuan, Jiangang Guo, and Xiaolong Chen,
    Observation of direct evolution from antiferromagnetism to superconductivity in Cu1−xLixFeAs (0≤x≤1.0),
    Physical Review B 97 (2018) 134503 ( abstract )
  48. V. Chang, T. C. Q. Noakes, and N. M. Harrison,
    Work function and quantum efficiency study of metal oxide thin films on Ag(100),
    Physical Review B 97 (2018) 155436 ( abstract )
  49. Yi Lin et al.,
    Excitation and characterization of image potential state electrons on quasi-free-standing graphene,
    Physical Review B 97 (2018) 165413 ( abstract )
  50. Renato Cunha et al.,
    Probing the interaction of noble gases with pristine and nitrogen-doped graphene through Raman spectroscopy,
    Physical Review B 97 (2018) 195419 ( abstract )
  51. Mahdieh Yousefi, Monireh Faraji, Reza Asgari, and Alireza Z. Moshfegh,
    Effect of boron and phosphorus codoping on the electronic and optical properties of graphitic carbon nitride monolayers: First-principle simulations,
    Physical Review B 97 (2018) 195428 ( abstract )
  52. Sam Azadi and T. D. Kuhne,
    Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings,
    Physical Review B 97 (2018) 205428 ( abstract )
  53. Stewart F. Parker, Lisha Zhong,
    Vibrational spectroscopy of metal methanesulfonates: M = Na, Cs, Cu, Ag, Cd,
    Royal Society Open Science 5 (2018) 171574 ( abstract )
  54. Fengjiao Guo et al.,
    Insights of BO3–PO4 replacement for the design and synthesis of a new borate–phosphate with unique 1[Zn4BO11] chains and two new phosphates,
    Inorganic Chemistry Frontiers 5 (2018) 327-334 ( abstract )
  55. Min Luo, Yunxia Song, Fei Liang, Ning Ye and Zheshuai Lin,
    Pb2BO3Br: a novel nonlinear optical lead borate bromine with a KBBF-type structure exhibiting strong nonlinear optical response,
    Inorganic Chemistry Frontiers 5 (2018) 916-921 ( abstract )
  56. Zong-You Jiang and Zong-Yan Zhao,
    Comparison studies of interfacial energetic and electronic properties of bimetallic AuCu/TiO2 hetero-structures from DFT calculations,
    Inorganic Chemistry Frontiers 5 (2018) 1062-1075 ( abstract )
  57. Juan Yi, Zong-Yan Zhao and Yu-An Wang,
    Systematic studies on YbxBi1−xVO4:Tm3+ solid solutions: experiments and DFT calculations on up-conversion photoluminescence properties,
    RSC Advances 8 (2018) 596-605 ( abstract )
  58. F. L. Yang et al.,
    The improvement of photocatalytic activity of monolayer g-C3N4 via surface charge transfer doping,
    RSC Advances 8 (2018) 1899-1904 ( abstract )
  59. Yicheng Wang, Yaozong Li, Zhenghang Lu and Wei Wang,
    Improvement of O2 adsorption for α-MnO2 as an oxygen reduction catalyst by Zr4+ doping,
    RSC Advances 8 (2018) 2963-2970 ( abstract )
  60. T. Babuka, K. Glukhov, Y. Vysochanskii and M. Makowska-Janusik,
    Structural, electronic, vibration and elastic properties of the layered AgInP2S6 semiconducting crystal – DFT approach,
    RSC Advances 8 (2018) 6965-6977 ( abstract )
  61. Arantxa Fernandes et al.,
    17O solid-state NMR spectroscopy of A2B2O7 oxides: quantitative isotopic enrichment and spectral acquisition?
    RSC Advances 8 (2018) 7089-7101 ( abstract )
  62. V. V. Atuchin et al.,
    Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2,
    RSC Advances 8 (2018) 9946-9955 ( abstract )
  63. Peng Zhang et al.,
    Two-dimensional penta-Sn3H2 monolayer for nanoelectronics and photocatalytic water splitting: a first-principles study,
    RSC Advances 8 (2018) 11799-11806 ( abstract )
  64. Chunhong Xu et al.,
    Revealing unusual rigid diamond net analogues in superhard titanium carbides,
    RSC Advances 8 (2018) 14479-14487 ( abstract )
  65. Jian Zhang, Guodong Liu and Shaojie Liu,
    2D/2D FeOCl/graphite oxide heterojunction with enhanced catalytic performance as a photo-Fenton catalyst,
    New Journal of Chemistry 42 (2018) 6896-6902 ( abstract )
  66. Xinglong Chen et al.,
    MBaYB6O12 (M = Rb, Cs): two new rare-earth borates with large birefringence and short ultraviolet cutoff edges,
    Dalton Transactions 47 (2018) 750-757 ( abstract )
  67. Ming-Li Liang, Yun-Xiang Ma, Chun-Li Hu, Fang Kong and Jiang-Gao Mao,
    A(VO2F)(SeO3) (A = Sr, Ba) and Ba(MOF2)(TeO4) (M = Mo, W): first examples of alkali-earth selenites/tellurites with a fluorinated d0-TM octahedron,
    Dalton Transactions 47 (2018) 1513-1519 ( abstract )
  68. Xiaoxiao Wang et al.,
    Pb3(SeO3)Br4: a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy,
    Dalton Transactions 47 (2018) 1911-1917 ( abstract )
  69. Guang-Ning Liu et al.,
    The structures, water stabilities and photoluminescence properties of two types of iodocuprate(I)-based hybrids,
    Dalton Transactions 47 (2018) 2306-2317 ( abstract )
  70. Hong Xiao et al.,
    A novel 3-D cuprous iodide polymer with a high Cu/I ratio,
    Dalton Transactions 47 (2018) 3253-3257 ( abstract )
  71. Ruru Ma et al.,
    LiCs2La(BO3)2 and Li3K9La3(BO3)7: new mixed alkali metal lanthanum borates with three-dimensional open frameworks and short cut-off edges,
    Dalton Transactions 47 (2018) 3512-3520 ( abstract )
  72. Hong Xiao, Jian Zhou and Xing Liu,
    Two new 3-D cadmium bromoplumbates: the only example of heterometallic bromoplumbate based on crown [Cd(Pb4O4)Br2] clusters,
    Dalton Transactions 47 (2018) 4833-4839 ( abstract )
  73. Changcheng Tang et al.,
    Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure,
    Dalton Transactions 47 (2018) 6464-6469 ( abstract )
  74. Jiasong Zhong et al.,
    Efficient rare-earth free red-emitting Ca2YSbO6:Mn4+,M(M = Li+, Na+, K+, Mg2+) phosphors for white light-emitting diodes,
    Dalton Transactions 47 (2018) 6528-6537 ( abstract )
  75. Shuangshuang Shi, Min Luo, Chensheng Lin and Ning Ye,
    A cation size effect on the framework structures in ABi2SeO3F5 (A = K and Rb): first examples of alkali metal bismuth selenite fluorides,
    Dalton Transactions 47 (2018) 6598-6604 ( abstract )
  76. I. Gonzalez et al.,
    Lithium effect on the electronic properties of porous silicon for energy storage applications: a DFT study,
    Dalton Transactions 47 (2018) 7505-7514 ( abstract )
  77. Elise Pachoud, James Cumby, Calum T. Lithgow, and J. Paul Attfield,
    Charge Order and Negative Thermal Expansion in V2OPO4,
    Journal of the American Chemical Society 140 (2018) 636-641 ( abstract )
  78. Haichao Lan et al.,
    Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14,
    Journal of the American Chemical Society 140 (2018) 4684–4690 ( abstract )
  79. Ryo Kuriki et al.,
    A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction,
    Journal of the American Chemical Society 140 (2018) 6648-6655 ( abstract )
  80. A. R. Hopkinson and M. I. J. Probert,
    Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study,
    The Journal of Chemical Physics 148 (2018) 102339 ( abstract )
  81. R. Schoonmaker, T. Lancaster, and S. J. Clark,
    Quantum mechanical tunneling in the automerization of cyclobutadiene,
    The Journal of Chemical Physics 148 (2018) 104109 ( abstract )
  82. Leandro Liborio, Simone Sturniolo, and Dominik Jochym,
    Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS),
    The Journal of Chemical Physics 148 (2018) 134114 ( abstract )
  83. Edgar A. Engel,
    Spatially resolved proton momentum distributions in KDP from first-principles,
    The Journal of Chemical Physics 148 (2018) 144708 ( abstract )
  84. Xiaopeng Wang, Xingyu Liu, Cameron Cook, Bohdan Schatschneider, and Noa Marom,
    On the possibility of singlet fission in crystalline quaterrylene,
    The Journal of Chemical Physics 148 (2018) 184101 ( abstract )
  85. Ning Lu et al.,
    CaP3: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility,
    Journal of Physical Chemistry Letters 9 (2018) 1728-1733 ( abstract )
  86. Young Mi Lee et al.,
    Surface Instability of Sn-Based Hybrid Perovskite Thin Film, CH3NH3SnI3: The Origin of Its Material Instability,
    Journal of Physical Chemistry Letters 9 (2018) 2293-2297 ( abstract )
  87. M. Bezerra da Silva, R. C. R. Santos, P. T. C. Freire, E. W. S. Caetano, and V. N. Freire,
    Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations,
    Journal of Physical Chemistry A 122 (2018) 1312-1325 ( abstract )
  88. Bhuvanesh Srinivasan et al.,
    Impact of Coinage Metal Insertion on the Thermoelectric Properties of GeTe Solid-State Solutions,
    Journal of Physical Chemistry C 122 (2018) 227-235 ( abstract )
  89. YiFan Bu et al.,
    Evolution of Water Structures on Stepped Platinum Surfaces,
    Journal of Physical Chemistry C 122 (2018) 604-611 ( abstract )
  90. Judith B. Rommel and David J. Wales,
    Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110},
    Journal of Physical Chemistry C 122 (2018) 782-797 ( abstract )
  91. Renchao Xiao et al.,
    Phase Transformation and Diffusion Kinetics of V2O5 Electrode in Rechargeable Li and Mg Batteries: A First-Principle Study,
    Journal of Physical Chemistry C 122 (2018) 1513-1521 ( abstract )
  92. Sean T. Holmes and Robert W. Schurko,
    Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory,
    Journal of Physical Chemistry C 122 (2018) 1809-1820 ( abstract )
  93. Yongfeng Tong et al.,
    ZnO Functionalization: Metal–Dithiol Superstructures on ZnO(0001) by Self-Assembly,
    Journal of Physical Chemistry C 122 (2018) 2880-2889 ( abstract )
  94. Wen-Dan Cheng, Chen-Sheng Lin, Hao Zhang, and Guo-Liang Chai,
    Theoretical Evaluation on Terahertz Source Generators from Ternary Metal Chalcogenides of PbM6Te10 (M = Ga, In),
    Journal of Physical Chemistry C 122 (2018) 4557-4564 ( abstract )
  95. Francisco Colmenero, Ana Maria Fernandez, Joaquin Cobos, and Vicente Timon,
    Thermodynamic Properties of Uranyl-Containing Materials Based on Density Functional Theory,
    Journal of Physical Chemistry C 122 (2018) 5254-5267 ( abstract )
  96. Liujian Qi, Shanping Liu, Wang Gao, and Qing Jiang,
    Mechanistic Understanding of CO2 Electroreduction on Cu2O,
    Journal of Physical Chemistry C 122 (2018) 5472-5480 ( abstract )
  97. Hiroki Takahashi, Itaru Oikawa, and Hitoshi Takamura,
    Atomistic Insight into the Correlation among Oxygen Vacancies, Protonic Defects, and the Acceptor Dopants in Sc-Doped BaZrO3 Using First-Principles Calculations,
    Journal of Physical Chemistry C 122 (2018) 6501-6507 ( abstract )
  98. Weiduo Zhu et al.,
    Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid–Liquid–Solid Transition,
    Journal of Physical Chemistry C 122 (2018) 6704-6712 ( abstract )
  99. Ahmed M. Abdellah et al.,
    Single-Crystal Electrospun Plasmonic Perovskite Nanofibers,
    Journal of Physical Chemistry C 122 (2018) 6846-6851 ( abstract )
  100. Bin Zheng et al.,
    Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90,
    Journal of Physical Chemistry C 122 (2018) 7203-7209 ( abstract )
  101. Andre Sutrisno et al.,
    Inspecting the Structure and Formation of Molecular Sieve SAPO-34 via 17O Solid-State NMR Spectroscopy,
    Journal of Physical Chemistry C 122 (2018) 7260–7277 ( abstract )
  102. Nataliya Kalashnyk, Dale L. Perry, Florian Massuyeau, and Eric Faulques,
    Exploring Optical and Vibrational Properties of the Uranium Carbonate Andersonite with Spectroscopy and First-Principles Calculations,
    Journal of Physical Chemistry C 122 (2018) 7410-7420 ( abstract )
  103. Yuelin Wang, Yu Tian, Likai Yan, and Zhongmin Su,
    DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction,
    Journal of Physical Chemistry C 122 (2018) 7712–7719 ( abstract )
  104. Richard E. J. Nicklin et al.,
    “Pop-On and Pop-Off” Surface Chemistry of Alanine on Ni{111} under Elevated Hydrogen Pressures,
    Journal of Physical Chemistry C 122 (2018) 7720-7730 ( abstract )
  105. Shifeng Qian et al.,
    Two-Dimensional Be2C with Octacoordinate Carbons and Negative Poisson’s Ratio,
    Journal of Physical Chemistry C 122 (2018) 7959-7967 ( abstract )
  106. Pan Xiang, Xianfei Chen, Jia Liu, Beibei Xiao, and Lanying Yang,
    Borophene as Conductive Additive to Boost the Performance of MoS2-Based Anode Materials,
    Journal of Physical Chemistry C 122 (2018) 9302-9311 ( abstract )
  107. Ye Cao et al.,
    Pressure-Tailored Band Gap Engineering and Structure Evolution of Cubic Cesium Lead Iodide Perovskite Nanocrystals,
    Journal of Physical Chemistry C 122 (2018) 9332-9338 ( abstract )
  108. Virginia Diez-Gomez et al.,
    Density Functional Theory Modeling of Solid-State Nuclear Magnetic Resonances for Polycyclic Aromatic Hydrocarbons,
    Journal of Physical Chemistry C 122 (2018) 11008-11014 ( abstract )
  109. Andrey Lyalin et al.,
    Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study,
    Journal of Physical Chemistry C 122 (2018) 11096-11108 ( abstract )
  110. Siham Difi et al.,
    Electrochemical Performance and Mechanisms of NaSn2(PO4)2/C Composites as Anode Materials for Li-Ion Batteries,
    Journal of Physical Chemistry C 122 (2018) 11194–11203 ( abstract )
  111. Tetiana Lemishko et al.,
    Inelastic Neutron Scattering Study of the Aluminum and Brønsted Site Location in Aluminosilicate LTA Zeolites,
    Journal of Physical Chemistry C 122 (2018) 11450–11454 ( abstract )
  112. Ting Ting Cui, Jian Chen Li, Wang Gao and Qing Jiang,
    Geometric and electronic structure of multilayered graphene: synergy of the nondirective ripples and the number of layers,
    Physical Chemistry Chemical Physics 20 (2018) 2230-2237 ( abstract )
  113. Fen Li and Jijun Zhao,
    Three dimensional porous SiC for lithium polysulfide trappings,
    Physical Chemistry Chemical Physics 20 (2018) 4005-4011 ( abstract )
  114. Lucienne Buannic, Luke Sperrin, Riza Dervisoglu, Frederic Blanc and Clare P. Grey,
    Proton distribution in Sc-doped BaZrO3: a solid state NMR and first principle calculations analysis,
    Physical Chemistry Chemical Physics 20 (2018) 4317-4328 ( abstract )
  115. Chunhong Xu et al.,
    Emergent property of high hardness for C-rich ruthenium carbides: partial covalent Ru–Ru bonds,
    Physical Chemistry Chemical Physics 20 (2018) 6108-6115 ( abstract )
  116. Jia Wang et al.,
    Pressure-induced abnormal ionic–polaronic–ionic transition sequences in AgBr,
    Physical Chemistry Chemical Physics 20 (2018) 7492-7497 ( abstract )
  117. Shan Ping Liu, Ming Zhao, Guo En Sun, Wang Gao and Qing Jiang,
    Different effects of water molecules on CO oxidation with different reaction mechanisms,
    Physical Chemistry Chemical Physics 20 (2018) 8341-8348 ( abstract )
  118. Boris A. Zakharov, Adam A. L. Michalchuk, Carole A. Morrison and Elena V. Boldyreva,
    Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene,
    Physical Chemistry Chemical Physics 20 (2018) 8523-8532 ( abstract )
  119. Pornmongkol Jimlim et al.,
    Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure,
    Physical Chemistry Chemical Physics 20 (2018) 9488-9497 ( abstract )
  120. Jing Ma, Xueqing Yang, Yan Nie and Baohe Wang,
    The influence of a hydrophobic carrier, reactant and product during H2O adsorption on Pd surface for the oxidative esterification of methacrolein to methyl methacrylate,
    Physical Chemistry Chemical Physics 20 (2018) 9965-9974 ( abstract )
  121. Zhe Sheng, Shujing Wu, Xianying Dai, Tianlong Zhao and Yue Hao,
    A first-principles study of hydrogen storage capacity based on Li–Na-decorated silicene,
    Physical Chemistry Chemical Physics 20 (2018) 13903-13908 ( abstract )
  122. David Munoz Ramo and Stephen J. Jenkins,
    Adsorption of alcohols and hydrocarbons on nonstoichiometric cementite{010} surfaces,
    Physical Chemistry Chemical Physics 20 (2018) 14133-14144 ( abstract )
  123. Jinyang Jianget al.,
    Calcite crystallization in the cement system: morphological diversity, growth mechanism and shape evolution,
    Physical Chemistry Chemical Physics 20 (2018) 14174-14181 ( abstract )
  124. Feng Liang et al.,
    Microwave-assisted hydrothermal synthesis of cobalt phosphide nanostructures for advanced supercapacitor electrodes,
    CrystEngComm 20 (2018) 2413-2420 ( abstract )
  125. Austin A. Peach, David A. Hirsh, Sean T. Holmes and Robert W. Schurko,
    Mechanochemical syntheses and 35Cl solid-state NMR characterization of fluoxetine HCl cocrystals,
    CrystEngComm 20 (2018) 2780-2792 ( abstract )
  126. W.-W. Wang, J.-S. Dang, R. Jono, H. Segawa and M. Sugimoto,
    A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites,
    Chemical Science 9 (2018) 3341-3353 ( abstract )
  127. Mihails Arhangelskis, Athanassios D. Katsenis, Andrew J. Morris and Tomislav Friscic,
    Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks,
    Chemical Science 9 (2018) 3367-3375 ( abstract )
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    Inorganic Chemistry 57 (2018) 400-411 ( abstract )
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    Inorganic Chemistry 57 (2018) 867-872 ( abstract )
  156. Shujuan Han, Ying Wang, Bingbing Zhang, Zhihua Yang, and Shilie Pan,
    A Member of Fluorooxoborates: Li2Na0.9K0.1B5O8F2 with the Fundamental Building Block B5O10F2 and a Short Cutoff Edge,
    Inorganic Chemistry 57 (2018) 873-878 ( abstract )
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    Inorganic Chemistry 57 (2018) 1096–1105 ( abstract )
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    Inorganic Chemistry 57 (2018) 1251-1258 ( abstract )
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    Inorganic Chemistry 57 (2018) 1880–1887 ( abstract )
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    Inorganic Chemistry 57 (2018) 1958–1963 ( abstract )
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    LiNa4B15O25: Featuring Unprecedented B15O30 Fundamental Building Block and Deep-UV Cutoff Edge,
    Inorganic Chemistry 57 (2018) 2876-2882 ( abstract )
  164. Leyan Nian, Kui Wu, Guijie He, Zhihua Yang, and Shilie Pan,
    Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se),
    Inorganic Chemistry 57 (2018) 3434-3442 ( abstract )
  165. Fei Yu, Jing Li, Zi-Heng Cao, Mohamedally Kurmoo, and Jing-Lin Zuo,
    Electrical Conductivity of Copper Hexamers Tuned by their Ground-State Valences,
    Inorganic Chemistry 57 (2018) 3443-3450 ( abstract )
  166. Francisco Colmenero, Joaquin Cobos, and Vicente Timon,
    Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral,
    Inorganic Chemistry 57 (2018) 4470-4481 ( abstract )
  167. Zhizhong Zhang, Ying Wang, Bingbing Zhang, Zhihua Yang, and Shilie Pan,
    CaB5O7F3: A Beryllium-Free Alkaline-Earth Fluorooxoborate Exhibiting Excellent Nonlinear Optical Performances,
    Inorganic Chemistry 57 (2018) 4820-4823 ( abstract )
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    Beryllium-Free Nonlinear-Optical Crystals A3Ba3Li2Ga4B6O20F (A = K and Rb): Members of the Sr2Be2(BO3)2O Family with a Strong Covalent Connection between the ∞2[Li2Ga4B6O20F]9– Double Layers,
    Inorganic Chemistry 57 (2018) 5669-5676 ( abstract )
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    Surface Science 668 (2018) 134-143 ( abstract )
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    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
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    Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study,
    Applied Surface Science 427 (2018) 487-498 ( abstract )
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    Photocatalytic performance of Cu-doped TiO2 nanofibers treated by the hydrothermal synthesis and air-thermal treatment,
    Applied Surface Science 430 (2018) 390-398 ( abstract )
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    First-principles investigation on the structures, energies, electronic and defective properties of Ti2AlN surfaces,
    Applied Surface Science 433 (2018) 1056-1066 ( abstract )
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    Applied Surface Science 433 (2018) 1175-1183 ( abstract )
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    Enhanced photocatalytic performance of KNbO3(100)/reduced graphene oxide nanocomposites investigated using first-principles calculations: RGO reductivity effect,
    Applied Surface Science 434 (2018) 932-939 ( abstract )
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    Applied Surface Science 435 (2018) 521-528 ( abstract )
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    Applied Surface Science 436 (2018) 58-65 ( abstract )
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    Exploring the low friction of diamond-like carbon films in carbon dioxide atmosphere by experiments and first-principles calculations,
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    The functionalization effect of benzoic acid and anisole on the photocatalytic activity of monolayer MoS2,
    Applied Surface Science 437 (2018) 314-320 ( abstract )
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    Journal of Physics: Condensed Matter 30 (2018) 065701 ( abstract )
  193. Takuya Okugawa, Kaoru Ohno, Yusuke Noda and Shinichiro Nakamura,
    Weakly spin-dependent band structures of antiferromagnetic perovskite LaMO3 (M=Cr, Mn, Fe),
    Journal of Physics: Condensed Matter 30 (2018) 075502 ( abstract )
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    Magnetic and electronic properties of single-walled Mo2C nanotube: a first-principles study,
    Journal of Physics: Condensed Matter 30 (2018) 155305 ( abstract )
  195. Tsubasa Aoki and Kaoru Ohno,
    Accurate quasiparticle calculation of x-ray photoelectron spectra of solids,
    Journal of Physics: Condensed Matter 30 (2018) 21LT01 ( abstract )
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    Negative electron affinity from aluminium on the diamond (100) surface: a theoretical study,
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    Interfacial charge transfer in oxygen deficient TiO2-graphene quantum dot hybrid and its influence on the enhanced visible light photocatalysis,
    Applied Catalysis B: Environmental 224 (2018) 960-972 ( abstract )
  201. Pavleta Knutsson, Valentina Cantatore, Martin Seemann, Pui Lam Tam, Itai Panas,
    Role of potassium in the enhancement of the catalytic activity of calcium oxide towards tar reduction,
    Applied Catalysis B: Environmental 229 (2018) 88-95 ( abstract )
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    Crystalline phase engineering on cocatalysts: A promising approach to enhancement on photocatalytic conversion of carbon dioxide to fuels,
    Applied Catalysis B: Environmental 230 (2018) 145-153 ( abstract )
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    Immobilization of uranium(VI) by niobate/titanate nanoflakes heterojunction through combined adsorption and solar-light-driven photocatalytic reduction,
    Applied Catalysis B: Environmental 231 (2018) 11-22 ( abstract )
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    Enhanced interfacial contact of dopamine bridged melamine-graphene/TiO2 nano-capsules for efficient photocatalytic degradation of gaseous formaldehyde,
    Applied Catalysis B: Environmental 232 (2018) 182-193 ( abstract )
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    Applied Catalysis B: Environmental 234 (2018) 70-78 ( abstract )
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    Zeitschrift fur anorganische und allgemeine Chemie 644 (2018) 86-91 ( abstract )
  207. Ruike Yang, Shaowei Ma, Qun Wei, Dongyun Zhang,
    Mechanical, Electronic and Optical Properties of Two Phases of NbB4: First-Principles Calculations,
    Zeitschrift fur Naturforschung A 73 (2018) 453-460 ( abstract )
  208. Ali Reza Farhadizadeh, Ahmad Ali Amadeh, Hamidreza Ghomi,
    The effect of metal transition dopant on electronic and mechanical properties of titanium nitride: First principle method,
    Computational Materials Science 141 (2018) 82-90 ( abstract )
  209. Bei Sun, Xiaopeng Yang, Duo Zhao, Liqiang Zhang,
    First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose,
    Computational Materials Science 141 (2018) 133-140 ( abstract )
  210. Bo Kong, Ti-Xian Zeng, Yong-Gang Wu, Zhi-Jian Fu, Zhu-Wen Zhou,
    Ab initio GGA+U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe,
    Computational Materials Science 142 (2018) 14-24 ( abstract )
  211. Shaobo Zhang, Liwei Shi,
    Pressure-dependent structural, elastic, electronic and vibrational studies of Ba2InMO6 (M = Ta, Nb) from first principles,
    Computational Materials Science 142 (2018) 99-107 ( abstract )
  212. Jose Luis Cuevas et al.,
    First principles band gap engineering of [110] oriented 3C-SiC nanowires,
    Computational Materials Science 142 (2018) 268-276 ( abstract )
  213. Jie Deng, Zong-Yan Zhao,
    Electronic structure and optical properties of bismuth chalcogenides Bi2Q3 (Q = O, S, Se, Te) by first-principles calculations,
    Computational Materials Science 142 (2018) 312-319 ( abstract )
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    Enhanced works of separation for (0001)ZnO|(111)ZrO2 interfaces via ion-doping in ZnO: Data-mining and density function theory study,
    Computational Materials Science 142 (2018) 410-416 ( abstract )
  215. Xiaozhen Li, Mengjiang Xing,
    A reinvestigation of a superhard phase Cm-carbon,
    Computational Materials Science 143 (2018) 32-42 ( abstract )
  216. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Computational thermodynamic and first-principles calculation of stacking fault energy on ternary Co-based alloys,
    Computational Materials Science 143 (2018) 112-117 ( abstract )
  217. Dong Xiang, Weihua Zhu,
    Thermal decomposition of energetic MOFs nickel hydrazine nitrate crystals from an ab initio molecular dynamics simulation,
    Computational Materials Science 143 (2018) 170-181 ( abstract )
  218. Lina Bai, Haitao Yin, Lili Wu, Xitian Zhang,
    First-principle study of the Nbn+1CnT2 systems as electrode materials for supercapacitors,
    Computational Materials Science 143 (2018) 225-231 ( abstract )
  219. Wenwu Xu, Andrew P. Horsfield, David Wearing, Peter D. Lee,
    Classical and quantum calculations of the temperature dependence of the free energy of argon,
    Computational Materials Science 144 (2018) 36-41 ( abstract )
  220. Zhongjing Xie et al.,
    Electronic and optical properties of monolayer black phosphorus induced by bi-axial strain,
    Computational Materials Science 144 (2018) 304-314 ( abstract )
  221. Ruiqin Hu, Tong Liu, Bingbing Chen, Rui Cai, Jianqiu Zhou,
    Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation,
    Computational Materials Science 145 (2018) 8-13 ( abstract )
  222. Shuanglun Wang, Yong Pan, Yuanhua Lin, Chuangchuang Tong,
    Influence of doping concentration on mechanical properties of Mo2FeB2 alloyed with Cr and Ni from first-principle calculations,
    Computational Materials Science 146 (2018) 18-25 ( abstract )
  223. Haihui Zhang, Huihui Xiong, Dezhi Wang, Wanlin Wang,
    Mechanism of NbC heterogeneous nucleation on TiN in microalloyed steel: A first-principles study,
    Computational Materials Science 146 (2018) 126-133 ( abstract )
  224. Cheng Wang et al.,
    Effects of ternary element additions on the generalized-stacking fault energy of Ti5Si3 in prismatic slip system: A first-principles study,
    Computational Materials Science 146 (2018) 255-260 ( abstract )
  225. Pan Chen, LiuJian Qi, LingLi Zhang, Wang Gao, Qing Jiang,
    Adsorption behavior of gas molecules on hydrogenated Fe(111),
    Computational Materials Science 146 (2018) 261-267 ( abstract )
  226. Yufei Gao et al.,
    First principles studies of superhard BC6N phases with unexpected 1D metallicity,
    Computational Materials Science 148 (2018) 157-164 ( abstract )
  227. Qi Wang, Cai Xia Wu, Li Kai Yan, Zhong Min Su,
    First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride,
    Computational Materials Science 148 (2018) 260-265 ( abstract )
  228. Eric Schmidt, Andrew T. Fowler, James A. Elliott, Paul D. Bristowe,
    Learning models for electron densities with Bayesian regressions,
    Computational Materials Science 149 (2018) 250-258 ( abstract )
  229. Rui Liu, Xiaoming Yin, Kaixuan Feng, Rui Xu,
    First-principles calculations on Mg/TiB2 interfaces,
    Computational Materials Science 149 (2018) 373-378 ( abstract )
  230. Eric Ganz, Ariel B. Ganz, Li-Ming Yang, Matthew Dornfeld,
    Carbon nanotube-carbyne composite: A nanoreactor in a quasi-1D liquid state,
    Computational Materials Science 149 (2018) 409-415 ( abstract )
  231. Eliceo Sosa, G. Carbajal-De la Torre, M.A. Espinosa-Medina, Hongbo Liu,
    Ag-Nb nanoscale multilayer study by global energy minimization,
    Computational Materials Science 150 (2018) 96-101 ( abstract )
  232. Chao Liu et al.,
    Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2,
    Computational Materials Science 150 (2018) 259-264 ( abstract )
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    Magnetic semiconductors based on quaternary Heusler compounds,
    Computational Materials Science 150 (2018) 321-324 ( abstract )
  234. Nael Mizanur Rahman, Mohammad Adnaan, Dimitri Adhikary, Mahnaz Islam, Md. Kawsar Alam,
    First-principles calculation of the optoelectronic properties of doped methylammonium lead halide perovskites: A DFT-based study,
    Computational Materials Science 150 (2018) 439-447 ( abstract )
  235. Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska‐Pisklak,
    Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations,
    Journal of Computational Chemistry 39 (2018) 853-861 ( abstract )
  236. Shihao Chen et al.,
    Synthesis of black TiO2 with efficient visible-light photocatalytic activity by ultraviolet light irradiation and low temperature annealing,
    Materials Research Bulletin 98 (2018) 280-287 ( abstract )
  237. Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang, Junqin Zhang,
    Strain effects on the modulation of band gap and optical properties of direct band gap silicon,
    Materials Research Bulletin 102 (2018) 1-7 ( abstract )
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    Bi3TeBO9: electronic structure, optical properties and photoinduced phenomena,
    Journal of Materials Science 53 (2018) 1217-1226 ( abstract )
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    Theoretical investigations of group IV alloys in the Lonsdaleite phase,
    Journal of Materials Science 53 (2018) 2785-2801 ( abstract )
  240. Zhaohui Chen et al.,
    Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups,
    Journal of Materials Science 53 (2018) 3483–3492 ( abstract )
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    Journal of Materials Science 53 (2018) 4316–4322 ( abstract )
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    DFT + U predictions: structural stability, electronic and optical properties, oxidation activity of BiOCl photocatalysts with 3d transition metals doping,
    Journal of Materials Science 53 (2018) 4494–4506 ( abstract )
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    Journal of Materials Science 53 (2018) 8049-8058 ( abstract )
  244. Jinzhu Wu, Yaxiu Feng, Yanbin Shao, Jia Zhou, Xiaohong Wu,
    Novel SiQDs–MoS2 heterostructures with increasing solar absorption for the photocatalytic degradation of malachite green,
    Journal of Materials Science 53 (2018) 8120-8131 ( abstract )
  245. Jiayi Zheng, Song Wang, Lihong Gao, Zhuang Ma, Fuchi Wang,
    First-principles calculations of crystal structure, electronic structure and optical properties of Ba2RETaO6 (RE=Y, La, Pr, Sm, Gd),
    Journal of Materials Science 53 (2018) 9401-9410 ( abstract )
  246. Wei Zhang, Changchun Chai, Qingyang Fan, Kaiqiang Weng, Yintang Yang,
    Theoretical investigations of Ge1−xSnx alloys (x=0, 0.333, 0.667, 1) in P42/ncm phase,
    Journal of Materials Science 53 (2018) 9611-9626 ( abstract )
  247. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    Effect of strain on the intrinsic stacking fault energy of fcc Co: a first-principles study,
    Journal of Materials Science 53 (2018) 10217-10230 ( abstract )
  248. S.-R. G. Christopoulos, E. N. Sgourou, R. V. Vovk, A. Chroneos, C. A. Londos,
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    Study on the planar segregation of solute atoms in Mg-Al-Gd alloy,
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    First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 189-196 ( abstract )
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    Stability, Magnetism and Hardness of Iron Carbides from First-Principles Calculations,
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    Proximity Effect of Magnesium Diboride on Single-Walled Carbon Nanotube: an Ab Initio Study,
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    Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 1443-1448 ( abstract )
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    First-Principles Study of Pressure Dependence of Optical Spectra of MnS,
    Journal of Superconductivity and Novel Magnetism 31 (2018) 1643-1647 ( abstract )
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    A Novel Bioresidue to Compatibilize Sodium Montmorillonite and Linear Low Density Polyethylene,
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    Study on the Electrochemical Oxidation Desulfurization Behavior of Model Diesel on Anodic Alumina Oxide and Ceria Nanotubes,
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    First-principles calculation on the electronic structure and optical properties of Eu2+ doped γ-AlON phosphor,
    Ceramics International 44 (2018) 1461-1466 ( abstract )
  371. Yong Pan, Shuanglun Wang, Xi Zhang, Linhu Jia,
    First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides,
    Ceramics International 44 (2018) 1744-1750 ( abstract )
  372. Fancheng Meng et al.,
    Structural, vibrational, and thermodynamic properties of γ-Na2TiO3: First-principles and experimental studies,
    Ceramics International 44 (2018) 2065-2073 ( abstract )
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    Synthesis and characterization of Eu3+-doped C12H18Ca3O18 phosphor,
    Ceramics International 44 (2018) 5070-5075 ( abstract )
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    First-principles study on ZnV2O6 and Zn2V2O7: Two new photoanode candidates for photoelectrochemical water oxidation,
    Ceramics International 44 (2018) 6607-6613 ( abstract )
  375. ZhengYuan He, XiaoYu Chong, YeHua Jiang, Jing Feng,
    Stability, mechanical and electronic properties of ceramic interphases in biomedical composites via first-principles calculations,
    Ceramics International 44 (2018) 9656-9663 ( abstract )
  376. Y. Pan, W.M. Guan,
    Exploring the structural stability and mechanical properties of TM5SiB2 ternary silicides,
    Ceramics International 44 (2018) 9893-9898 ( abstract )
  377. Duojin Wang et al.,
    Preparation of lanthanum zirconate films with a widely controllable La/Zr ratio by LCVD,
    Ceramics International 44 (2018) 10621-10627 ( abstract )
  378. Dan Liu, Yonghua Duan, Weizong Bao,
    Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation,
    Ceramics International 44 (2018) 11438-11447 ( abstract )
  379. Xiaoxian Chen, Yongzhong Zhan, Feng Han, Fuda Guo, and Chengxia Wei,
    Ternary Al–Mo–Y phase diagram and the new phase Al4Mo2Y,
    International Journal of Materials Research 109 (2018) 10-17 ( abstract )
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    Low temperature preparation of oxygen-deficient tin dioxide nanocrystals and a role of oxygen vacancy in photocatalytic activity improvement,
    Journal of Colloid and Interface Science 512 (2018) 105-114 ( abstract )
  381. Yulin Wu, Lei Zhang, Yao Liu, Yunpeng Qu,
    Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (100) surface: A density functional theory-based investigation,
    Journal of Colloid and Interface Science 522 (2018) 256-263 ( abstract )
  382. Yanchun Zhou, Huimin Xiang, Fuzhi Dai and Zhihai Feng,
    M2YSi (M=Rh, Ir): Theoretically predicted damage-tolerant MAX phase-like layered silicides,
    Journal of the American Ceramic Society 101 (2018) 365-375 ( abstract )
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    First‐principles and crystal‐field calculations of the electronic and optical properties of two novel red phosphors Rb2HfF6:Mn4+ and Cs2HfF6:Mn4+,
    Journal of the American Ceramic Society 101 (2018) 2368-2375 ( abstract )
  384. Yanchun Zhou, Huimin Xiang, Fu‐Zhi Dai, Zhihai Feng,
    Y5Si2B8: A theoretically predicted new damage‐tolerant MAB phase with layered crystal structure,
    Journal of the American Ceramic Society 101 (2018) 2459-2470 ( abstract )
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    Fundamental principles that govern the copper doping behavior in complex clinker system,
    Journal of the American Ceramic Society 101 (2018) 2527-2536 ( abstract )
  386. Masanori Suzuki, Norimasa Umesaki, Toshihiro Okajima, Toshihiro Tanaka,
    Effect of thermal history on high‐valence chromium ion dissolution in merwinite (3CaO·MgO·2SiO2),
    Journal of the American Ceramic Society 101 (2018) 2653-2665 ( abstract )
  387. Joao Rocha, Filipe A. Almeida Paz, Mariana Sardo, Luis Mafra,
    Revisiting the crystal structure of dickite: X-ray diffraction, solid-state NMR, and DFT calculations study,
    American Mineralogist 103 (2018) 812-818 ( abstract )
  388. Kevin M. N. Burgess, Cory M. Widdifield, Yang Xu, Cesar Leroy and David L. Bryce,
    Structural Insights from 59Co Solid-State NMR Experiments on Organocobalt(I) Catalysts,
    ChemPhysChem 19 (2018) 227-236 ( abstract )
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    Interfacial Interactions in Monolayer and Few-Layer SnS/CH3NH3PbI3 Perovskite van der Waals Heterostructures and Their Effects on Electronic and Optical Properties,
    ChemPhysChem 19 (2018) 291-299 ( abstract )
  390. Hao Chen, Xuechao Li, Rundong Wan, Sharon Kao-Walter, Ying Lei,
    A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2,
    Chemical Physics 501 (2018) 60-67 ( abstract )
  391. Tao Yu, Ying-Zhe Liu, Wei-Peng Lai,
    Exploration for the stabilities of CHN7 and CN7: A theoretical study on the formation and dissociation mechanisms,
    Chemical Physics 502 (2018) 27-32 ( abstract )
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    High CO2 tolerance oxygen permeation membranes BaFe0.95-xCa0.05TixO3-δ,
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    Migration of sodium and lithium interstitials in anatase TiO2,
    Solid State Ionics 315 (2018) 40-43 ( abstract )
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    First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds,
    Intermetallics 92 (2018) 15-19 ( abstract )
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    Influence of Fe-doping on magnetic structure and martensitic transformation in NiMnIn and NiMnSb alloys,
    Intermetallics 93 (2018) 263-268 ( abstract )
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    Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study,
    Intermetallics 93 (2018) 329-337 ( abstract )
  397. Pei Liu, Xiuli Han, Dongli Sun, Zhihuan Chen, Qing Wang,
    Adhesion, stability and electronic properties of Ti2AlN(0001)/TiAl(111) coherent interface from first-principles calculation,
    Intermetallics 96 (2018) 49-57 ( abstract )
  398. Zhizhong Zhang, Xiaoyu Dong, Zhaohui Chen, Yunjing Shi, Qun Jing,
    Pb10V6O25: A new lead vanadate with apatite structure,
    Journal of Molecular Structure 1151 (2018) 223-229 ( abstract )
  399. Hendrik Reichelt, Henrich H. Paradies,
    Structures and anti-inflammatory properties of 4-halogenated -mofebutazones,
    Journal of Molecular Structure 1154 (2018) 204-218 ( abstract )
  400. P. Walejko, K. Paradowska, L. Szeleszczuk, S. Wojtulewski, A. Baj,
    Racemic crystals of trolox derivatives compared to their chiral counterparts: Structural studies using solid-state NMR, DFT calculations and X-ray diffraction,
    Journal of Molecular Structure 1156 (2018) 290-300 ( abstract )
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    Terahertz time-domain spectroscopy of l-histidine hydrochloride monohydrate,
    Journal of Molecular Structure 1157 (2018) 486-491 ( abstract )
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    Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x=0, 1, 2, 3) perovskites,
    Polyhedron 140 (2018) 67-73 ( abstract )
  403. Xiaotian Wang, Weiqi Zhao, Zhenxiang Cheng, Xuefang Dai, R. Khenata,
    Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiTl: Insights from first-principles studies,
    Solid State Communications 269 (2018) 125-130 ( abstract )
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    First-principles study of ternary Li-Al-Te compounds under high pressure,
    Solid State Communications 270 (2018) 58-64 ( abstract )
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    The electronic, structural and magnetic properties of Heusler compounds ZrCrCoZ(Z=B, Al, Ga, In): A first-principles study,
    Solid State Communications 270 (2018) 111-118 ( abstract )
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    Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study,
    Solid State Communications 272 (2018) 17-21 ( abstract )
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    Experiment and density functional theory analyses of GdTaO4 single crystal,
    Solid State Communications 273 (2018) 5-10 ( abstract )
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    Structure, electronic and optical properties of LaNbO4: An experimental and first-principles study,
    Solid State Communications 277 (2018) 7-12 ( abstract )
  409. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    Study on electronic and optical properties of alkali metal atoms adsorbed GaAs nanowires by first-principles calculations,
    Solid State Communications 278 (2018) 42-48 ( abstract )
  410. Alessio Palavicini, Chumin Wang,
    Ab-initio determination of porous silicon refractive index confirmed by infrared transmittance measurements of an omnidirectional multilayer reflector,
    Applied Physics B 124 (2018) 65 ( abstract )
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    First principles studies on the elastic, thermodynamic properties and electronic structure of Ti15−xMoxSn compounds,
    Current Applied Physics 18 (2018) 280-288 ( abstract )
  412. Yiming Ren, Yonghong Hu, Haibo Zeng, Li Xue,
    Prediction on the physical properties of CuInS2 with various anion positions,
    Current Applied Physics 18 (2018) 304-309 ( abstract )
  413. Renhui Zhang et al.,
    Understanding the friction behavior of sulfur-terminated diamond-like carbon films under high vacuum by first-principles calculations,
    Current Applied Physics 18 (2018) 317-323 ( abstract )
  414. Hongliang Liu, Xin Zhang, Yixin Xiao, Yang Wang, Jiuxing Zhang,
    The thermionic and field emission properties of single crystal PrB6 grown by floating zone method,
    Vacuum 151 (2018) 76-79 ( abstract )
  415. Yong Pan, Shuang-Lun Wang, Chun-Mei Zhang,
    Ab-initio investigation of structure and mechanical properties of PtAlTM ternary alloy,
    Vacuum 151 (2018) 205-208 ( abstract )
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    Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns,
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    Investigation of high-pressure planetary ices by cryo-recovery. II. High-pressure apparatus, examples and a new high-pressure phase of MgSO4.5H2O,
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  418. Mangalika Sinha, Mohammed H. Modi, Haranath Ghosh, P. K. Yadav and R. K. Gupta,
    Influence of the core-hole effect on optical properties of magnesium oxide (MgO) near the Mg L-edge region,
    Journal of Synchrotron Radiation 25 (2018) 771-776 ( abstract )
  419. Guanshi Wang, Yuanming Lai, Chenliang Peng,
    Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study,
    Theoretical Chemistry Accounts 137 (2018) 53 ( abstract )
  420. Chijioke Nduka Peter, William Wilson Anku, Sudheesh Kumar Shukla, Penny Poomani Govender,
    Theoretical studies of the interfacial charge transfer and the effect of vdW correction on the interaction energy of non-metal doped ZnO and graphene oxide interface,
    Theoretical Chemistry Accounts 137 (2018) 75 ( abstract )
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    Ab initio calculations of the electronic structure and specific optical features of β-LiNH4SO4 single crystals,
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    Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study,
    Physica B: Condensed Matter 530 (2018) 307-311 ( abstract )
  423. M.G. Brik,
    Ab-initio studies of the electronic and optical properties of Al2O3:Ti3+ laser crystals,
    Physica B: Condensed Matter 532 (2018) 178-183 ( abstract )
  424. Qingyu Hou, Dongmin Xi, Wenling Li, Xiaofang Jia, Zhenchao Xu,
    First-principles research on the optical and electrical properties and mechanisms of In-doped ZnO,
    Physica B: Condensed Matter 537 (2018) 258-266 ( abstract )
  425. Zhen Jiao, Qi-Jun Liu, Fu-Sheng Liu, Bin Tang,
    First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension,
    Physica B: Condensed Matter 538 (2018) 47-53 ( abstract )
  426. Haibo Xiao, Ruilong Wang, Linfang Xu, Fujun Yang, Changping Yang,
    Pressure effect of magnetic and electronic properties of Mn2PtGa Heusler alloy,
    Physics Letters A 382 (2018) 224-230 ( abstract )
  427. Liqin Zhou, Yu Guo, Jijun Zhao,
    GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures,
    Physica E: Low-dimensional Systems and Nanostructures 95 (2018) 149-153 ( abstract )
  428. Fengjuan Guo, Jun Jia, Dongmei Dai, Hongtao Gao,
    The electronic properties and enhanced photocatalytic mechanism of TiO2 hybridized with MoS2 sheet,
    Physica E: Low-dimensional Systems and Nanostructures 97 (2018) 31-37 ( abstract )
  429. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 5-10 ( abstract )
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    Electronic and mechanic properties of trigonal boron nitride by first-principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 16-21 ( abstract )
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    Density functional theory calculations for armchair stanene nanoribbons with fluorine and sulfur functionalization,
    Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 71-77 ( abstract )
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    Kinetically Controlled Coprecipitation for General Fast Synthesis of Sandwiched Metal Hydroxide Nanosheets/Graphene Composites toward Efficient Water Splitting,
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    Single‐Phase Mixed Transition Metal Carbonate Encapsulated by Graphene: Facile Synthesis and Improved Lithium Storage Properties,
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    2D/2D Heterojunction of Ultrathin MXene/Bi2WO6 Nanosheets for Improved Photocatalytic CO2 Reduction,
    Advanced Functional Materials 28 (2018) 1800136 ( abstract )
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    A Novel Multiple Interface Structure with the Segregation of Dopants in Lead-Free Ferroelectric (K0.5Na0.5)NbO3 Thin Films,
    Advanced Materials Interfaces 5 (2018) 1700972 ( abstract )
  436. Marta Marin-Luna, Ibon Alkorta and Jose Elguero,
    A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations,
    Magnetic Resonance in Chemistry 56 (2018) 164-171 ( abstract )
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    Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor,
    Journal of Solid State Chemistry 262 (2018) 87-93 ( abstract )
  439. Zhiqing Xie, Xin Su, Hanqin Ding, Hongyi Li,
    Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications,
    Journal of Solid State Chemistry 262 (2018) 313-319 ( abstract )
  440. Shoujun Ding et al.,
    Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials,
    Journal of Solid State Chemistry 263 (2018) 123-130 ( abstract )
  441. Francisco Colmenero, Vicente Timon,
    Study of the structural, vibrational and thermodynamic properties of natroxalate mineral using density functional theory,
    Journal of Solid State Chemistry 263 (2018) 131-140 ( abstract )
  442. Chaochao Liu et al.,
    Investigation on the optical phase change properties of intrinsic GeSb and Ti-doped GeSb,
    Optical Materials Express 8 (2018) 936-947 ( abstract )
  443. A.M. Srivastava, H.A. Comanzo, M.G. Brik,
    Luminescence of Bi3+ in the double perovskite, La2MgTiO6,
    Optical Materials 75 (2018) 809-813 ( abstract )
  444. H. Cui, X.B. Zhang, X.F. Wang, G.Q. Wang,
    Tunable terahertz reflection spectrum based on band gaps of GaP materials excited by ultrasonic,
    Optical Materials 76 (2018) 388-392 ( abstract )
  445. Dexian Yan et al.,
    Terahertz optical properties of nonlinear optical CdSe crystals,
    Optical Materials 78 (2018) 484-489 ( abstract )
  446. P. Su, C.-G. Ma, M.G. Brik, A.M. Srivastava,
    A short review of theoretical and empirical models for characterization of optical materials doped with the transition metal and rare earth ions,
    Optical Materials 79 (2018) 129-136 ( abstract )
  447. Zhuang Ma, Jiayi Zheng, Song Wang, Lihong Gao,
    First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er),
    Optical Engineering 57 (2018) 017107 ( abstract )
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    Inference comparison for microscopic properties of Ga0.37Al0.63As and macroscopic properties of (Cs, O) activation exponential-doping Ga0.37Al0.63As photocathodes with femtosecond laser,
    Optik 157 (2018) 968-975 ( abstract )
  449. Haitao Chen, Xuefei Huang, Weigang Huang,
    Spectral redshift mechanism of N doped Sr2SiO4:Eu2+ phosphors,
    Optik 164 (2018) 289-296 ( abstract )
  450. Edgar Dachs, Artur Benisek, Gunther Redhammer,
    P21/c-C2/c phase transition and mixing properties of the (Li,Na)FeGe2O6 solid solution: A calorimetric and thermodynamic study,
    The Journal of Chemical Thermodynamics 120 (2018) 123-140 ( abstract )
  451. Erol Yildirim, Mine Yurtsever, Bulent Eriman and Nurseli Uyanik,
    Experimental and MD simulation study on the physical and mechanical properties of organically modified montmorillonite clay and compatibilized linear low density polyethylene nanocomposites,
    Journal of Applied Polymer Science 135 (2018) 45817 ( abstract )
  452. Jungang Hou et al.,
    Atomically Thin Mesoporous In2O3–x/In2S3 Lateral Heterostructures Enabling Robust Broadband‐Light Photo‐Electrochemical Water Splitting,
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    Alloyed palladium-nickel hollow nanospheres with interatomic charge polarization for improved hydrolytic dehydrogenation of ammonia borane,
    International Journal of Hydrogen Energy 43 (2018) 283-292 ( abstract )
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    Role of S-S interlayer spacing on the hydrogen storage mechanism of MoS2,
    International Journal of Hydrogen Energy 43 (2018) 3087-3091 ( abstract )
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    Synthesis and Characterization of (Ca1−xSrx)12Al14O33 Electrides,
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    Predicted MAX Phase Sc2InC: Dynamical Stability, Vibrational and Optical Properties,
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    Structural Phase Transition, Electronic, and Mechanical Properties of Beryllium Oxide: Temperature and Pressure‐Induced Effects,
    Physica Status Solidi B 255 (2018) 1700524 ( abstract )
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    First principles study of the magnetic properties and charge transfer of Ni-doped BiFeO3,
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  459. Y.J. Zhang, Z.H. Liu, G.D. Liu, X.Q. Ma, Z.X. Cheng,
    Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Z = P, As, Sb, Bi),
    Journal of Magnetism and Magnetic Materials 449 (2018) 515-521 ( abstract )
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    Electronic structure, magnetic properties and martensitic transformation in all-d-metal Heusler alloys Zn2YMn (Y=Fe, Co, Ni, Cu),
    Journal of Magnetism and Magnetic Materials 451 (2018) 721-726 ( abstract )
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    Electronic and magnetic behaviors of B, N, and 3d transition metal substitutions in germanium carbide monolayer,
    Journal of Magnetism and Magnetic Materials 451 (2018) 799-807 ( abstract )
  462. Yu Chen, Yongming Xing, Aifeng Jiang, Chengen Zhou, Shufeng Lu,
    Enhanced optical absorption in visible range in Mn doped AlP: A density functional theory study,
    Journal of Magnetism and Magnetic Materials 457 (2018) 13-16 ( abstract )
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    Structural, electronic and magnetic properties of Mn-doped and vacancy-doped 2D LiZnP,
    Journal of Magnetism and Magnetic Materials 458 (2018) 129-133 ( abstract )
  464. Yu Jing Dong, Yan Li Gao,
    Structural, Mechanical and Thermodynamic Properties of Cu2CoXS4 (X = Si, Ge, Sn) Studied by Density Functional Theory,
    Semiconductors 52 (2018) 414-419 ( abstract )
  465. Yu Diao, Lei Liu, Sihao Xia, Shu Feng, Feifei Lu,
    Surface sensitization mechanism on negative electron affinity p-GaN nanowires,
    Superlattices and Microstructures 115 (2018) 140-153 ( abstract )
  466. Z.P. Wang, Q.H. Fang, J.Li, B. Liu,
    First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure,
    Superlattices and Microstructures 116 (2018) 141-150 ( abstract )
  467. Q.G. Jiang, J.F. Zhang, Z.M. Ao, H.J. Huang, Y.P. Wu,
    Tuneable electronic and magnetic properties of hybrid silicene/silicane nanoribbons induced by nitrogen doping,
    Thin Solid Films 653 (2018) 126-135 ( abstract )
  468. G. Carbajal-Franco and M. F. Marquez-Quintana,
    DFT Path Towards the Characterization of the SnO2-CH4 Gas Sensing Reactions,
    MRS Advances 2 (2018) 3925-3931 ( abstract )
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    How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?
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    Polarized Raman, FTIR, and DFT study of Na2Ti3O7 microcrystals,
    Journal of Raman Spectroscopy 49 (2018) 538-548 ( abstract )
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    Vibrational and reorientational dynamics and thermal properties in [Mg(H2O)4](ReO4)2 supported by periodic DFT study,
    Vibrational Spectroscopy 94 (2018) 49-60 ( abstract )
  472. Hung-Hsiao Liu, Kan-Lin Hsueh, Che-Wun Hong,
    DFT analysis on the Pt with nano-carbon frames for low temperature fuel cell applications,
    Electrochimica Acta 259 (2018) 598-605 ( abstract )
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    Cobalt-doped molybdenum disulfide in-situ grown on graphite paper with excellent electrocatalytic activity for triiodide evolution,
    Electrochimica Acta 263 (2018) 328-337 ( abstract )
  474. Jingfa Li, Wenjin Xu, Cong Guo, Min Li, Lei Zhang,
    Effect of Ni content in NixMn1-xCO3 (x = 0, 0.20, 0.25, 0.33) submicrospheres on the performances of rechargeable lithium ion batteries,
    Electrochimica Acta 276 (2018) 333-342 ( abstract )
  475. Tianran Zhang, Nguk Neng Tham, Zhaolin Liu, Adrian Fisher, Jim Yang Lee,
    Promotion of the bifunctional electrocatalytic oxygen activity of manganese oxides with dual-affinity phosphate,
    Electrochimica Acta 277 (2018) 143-150 ( abstract )
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    Fe3C Nanorods Encapsulated in N-Doped Carbon Nanotubes as Active Electrocatalysts for Hydrogen Evolution Reaction,
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    Narrow Band Deep Red Photoluminescence of Y2Mg3Ge3O12:Mn4+,Li+ Inverse Garnet for High Power Phosphor Converted LEDs,
    ECS Journal of Solid State Science and Technology 7 (2018) R3086-R3092 ( abstract )
  478. Hironori Nishihara, Tsuyoshi Maeda and Takahiro Wada,
    First-principles study of defect formation in a photovoltaic semiconductor Cu2ZnGeSe4,
    Japanese Journal of Applied Physics 57 (2018) 02CE06 ( abstract )
  479. Yan You, Katsumi Yoshida and Toyohiko Yano,
    First-principles investigation of neutron-irradiation-induced point defects in B4C, a neutron absorber for sodium-cooled fast nuclear reactors,
    Japanese Journal of Applied Physics 57 (2018) 055801 ( abstract )
  480. Noritake Isomura, Satoru Kosaka, Keita Kataoka, Yukihiko Watanabe and Yasuji Kimoto,
    X-ray absorption spectroscopy study on SiC-side interface structure of SiO2–SiC formed by thermal oxidation in dry oxygen,
    Japanese Journal of Applied Physics 57 (2018) 060308 ( abstract )
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    Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite,
    Carbon 126 (2018) 23-30 ( abstract )
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    Rationally-designed configuration of directly-coated Ni3S2/Ni electrode by RGO providing superior sodium storage,
    Carbon 133 (2018) 14-22 ( abstract )
  483. Qiang Zhao, Zheng Zhang and Xiaoping Ouyang,
    A Density Functional Theory Study on the Diffusion of Fission Gas Atoms in Uranium Dioxide,
    Journal of Nuclear Engineering and Radiation Science 4 (2018) 034503 ( abstract )
  484. Abil E. Aliev, Albert P. Bartok, Jonathan R. Yates,
    Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra,
    Solid State Nuclear Magnetic Resonance 89 (2018) 1-10 ( abstract )
  485. Otto E.O. Zeman, Constantin Hoch, Rupert Hochleitner, Thomas Brauniger,
    NMR interaction tensors of 51V and 207Pb in vanadinite, Pb5(VO4)3Cl, determined from DFT calculations and single-crystal NMR measurements, using only one general rotation axis,
    Solid State Nuclear Magnetic Resonance 89 (2018) 11-20 ( abstract )
  486. J. Beerwerth et al.,
    Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy,
    Journal of Magnetic Resonance 288 (2018) 84-94 ( abstract )
  487. Kefeng Xie, Qiangqiang Jia, Yizhe Wang, Wenxue Zhang and Jingcheng Xu,
    The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations,
    Materials 11 (2018) 179 ( abstract )
  488. Xun Hou, Zhongjing Xie, Chunmei Li, Guannan Li and Zhiqian Chen,
    Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne,
    Materials 11 (2018) 188 ( abstract )
  489. Sahar Ramin Gul, Matiullah Khan, Zeng Yi and Bo Wu,
    DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2,
    Materials 11 (2018) 313 ( abstract )
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    First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound,
    Crystals 8 (2018) 93 ( abstract )
  491. M. H. Yang, J. H. Li, B. X. Liu and J. B. Liu,
    Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films,
    Metals 8 (2018) 129 ( abstract )
  492. Kun Zhang et al.,
    Designing a New Ni-Mn-Sn Ferromagnetic Shape Memory Alloy with Excellent Performance by Cu Addition,
    Metals 8 (2018) 152 ( abstract )
  493. Panpan Li, Zhaoyu Jin, Dan Xiao,
    Three-dimensional nanotube-array anode enables a flexible Ni/Zn fibrous battery to ultrafast charge and discharge in seconds,
    Energy Storage Materials 12 (2018) 232-240 ( abstract )
  494. Enamul Haque, M. Anwar Hossain,
    Structural, elastic, optoelectronic and transport calculations of Sr3SnO under pressure,
    Materials Science in Semiconductor Processing 83 (2018) 192-200 ( abstract )
  495. Guangpeng Yang et al.,
    Different copper species as active sites for NH3-SCR reaction over Cu-SAPO-34 catalyst and reaction pathways: A periodic DFT study,
    Microporous and Mesoporous Materials 266 (2018) 223-231 ( abstract )
  496. R J Pelaez et al.,
    Plasma generation and processing of interstellar carbonaceous dust analogs,
    Plasma Sources Science and Technology 27 (2018) 035007 ( abstract )
  497. Xinyang Wang et al.,
    The adsorption mechanism of calcium ion on quartz (101) surface: A DFT study,
    Powder Technology 329 (2018) 158-166 ( abstract )
  498. Zhenyuan Jia et al.,
    Electronic Structures and Optical Properties of Cubic Sr2CaMoO6 and Sr2CaWO6 from the First Principles Calculations,
    Journal of Nanoelectronics and Optoelectronics 13 (2018) 540-545 ( abstract )
  499. Tang Tianyu and Zhang Jingquan,
    Study on Band Structure and Spectrum of MgxZn1-xO Based on First Principles,
    Journal of Nanoelectronics and Optoelectronics 13 (2018) 646-652 ( abstract )
  500. Aydar Rakhmatullin et al.,
    Solid state NMR and XPS of ternary fluorido-zirconates of various coordination modes,
    Journal of Fluorine Chemistry 208 (2018) 24-35 ( abstract )
  501. Zhan-Chao Wu, Li-Na Yang, Jie Liu, Zhi-Ming Zhang, Zhen-Jiang Li,
    Luminescent properties of Eu2+ in BaCdP2O7: Eu2+ phosphor: Experimental and theoretical analysis,
    Dyes and Pigments 149 (2018) 158-166 ( abstract )
  502. Weiyi Zhang, Jiajia Wu, Yaping Wen, Wenpeng Wu, Li Wang,
    First principles study on interface between dual-channel anchorable organic dyes and TiO2 for dye-sensitized solar cells,
    Dyes and Pigments 149 (2018) 908-914 ( abstract )
  503. Yanshen Li et al.,
    Controllable synthesis and morphology-dependent photoluminescence properties of well-defined one-dimensional Zn2GeO4:Mn2+ nanostructures,
    Dyes and Pigments 150 (2018) 267-274 ( abstract )
  504. Weiguang Ran et al.,
    Crystal structure, electronic structure and photoluminescence properties of KLaMgWO6:Eu3+ phosphors,
    Journal of Luminescence 197 (2018) 270-276 ( abstract )
  505. Liqiang Ai, Yusi Zhou, Haishen Huang, Yongjun Lv, Min Chen,
    A reactive force field molecular dynamics simulation of nickel oxidation in supercritical water,
    The Journal of Supercritical Fluids 133 (2018) 421-428 ( abstract )
  506. Ignacio Sainz-Diaz, Misaela Francisco-Marquez, Catalina Soriano-Correa,
    Polymorphism, Intermolecular Interactions, and Spectroscopic Properties in Crystal Structures of Sulfonamides,
    Journal of Pharmaceutical Sciences 107 (2018) 273-285 ( abstract )
  507. Nawin Pudasaini, Christian R. Parker, Stefan U. Hagen, Andrew D. Bond, Jukka Rantanen,
    Role of Solvent Selection on Crystal Habit of 5-Aminosalicylic Acid—Combined Experimental and Computational Approach,
    Journal of Pharmaceutical Sciences 107 (2018) 1112-1121 ( abstract )
  508. Debora Zanolla et al.,
    A new soluble and bioactive polymorph of praziquantel,
    European Journal of Pharmaceutics and Biopharmaceutics 127 (2018) 19-28 ( abstract )
  509. Abbe Haser, Tu Cao, Joseph W. Lubach, and Feng Zhang,
    In Situ Salt Formation during Melt Extrusion for Improved Chemical Stability and Dissolution Performance of a Meloxicam–Copovidone Amorphous Solid Dispersion,
    Molecular Pharmaceutics 15 (2018) 1226-1237 ( abstract )
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    Elucidating an Amorphous Form Stabilization Mechanism for Tenapanor Hydrochloride: Crystal Structure Analysis Using X-ray Diffraction, NMR Crystallography, and Molecular Modeling,
    Molecular Pharmaceutics 15 (2018) 1476-1487 ( abstract )
  511. Catarina F. Araujo et al.,
    Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains,
    Macromolecules 51 (2018) 3515-3526 ( abstract )
  512. Babak Abbaszadeh Asl et al.,
    Probing the interaction of zero valent iron nanoparticles with blood system by biophysical, docking, cellular, and molecular studies,
    International Journal of Biological Macromolecules 109 (2018) 639-650 ( abstract )
  513. C. Araujo et al.,
    Hydrogen Bond Dynamics of Cellulose through Inelastic Neutron Scattering Spectroscopy,
    Biomacromolecules 19 (2018) 1305-1313 ( abstract )
  514. Yingju Yang, Jing Liu, Feng Liu, Zhen Wang, Sen Miao,
    Molecular-level insights into mercury removal mechanism by pyrite,
    Journal of Hazardous Materials 344 (2018) 104-112 ( abstract )
  515. Zhen Yao and Karsten Reuter,
    First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2,
    ChemCatChem 10 (2018) 465-469 ( abstract )
  516. Jingxiang Low, Liuyang Zhang, Tong Tong, Baojia Shen, Jiaguo Yu,
    TiO2/MXene Ti3C2 composite with excellent photocatalytic CO2 reduction activity,
    Journal of Catalysis 361 (2018) 255-266 ( abstract )
  517. Chuan‐Hui Zhang, Bao Chen, Dong‐Bai Sun,
    A DFT study of H2O dissociation on metal‐precovered Fe (100) surface,
    Surface and Interface Analysis 50 (2018) 420-429 ( abstract )
  518. V. L. Vinograd,
    Thermodynamics of the solid solution - Aqueous solution system (Ba,Sr,Ra)SO4 + H2O: I. The effect of strontium content on radium uptake by barite,
    Applied Geochemistry 89 (2018) 59-74 ( abstract )
  519. Eveliina Muuri et al.,
    The sorption and diffusion of 133Ba in crushed and intact granitic rocks from the Olkiluoto and Grimsel in-situ test sites,
    Applied Geochemistry 89 (2018) 138-149 ( abstract )
  520. Shaker J. Edrees, Majid M. Shukur, Mohammed M. Obeid,
    First-principle analysis of the structural, mechanical, optical and electronic properties of wollastonite monoclinic polymorph,
    Computational Condensed Matter 14 (2018) 20-26 ( abstract )
  521. M.U. Salma, Md. Atikur Rahman,
    Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations,
    Computational Condensed Matter 15 (2018) 42-47 ( abstract )
  522. Md. Atikur Rahman, Md. Zahidur Rahaman, Mst. Asma Khatun, Md. Abdur Razzaque Sarker,
    First principles investigation of structural, electronic and optical properties of NiV2O6,
    Computational Condensed Matter 15 (2018) 95-99 ( abstract )
  523. Wenfei Lu, Caiju Li, Jianhong Yi & Kuangran Li,
    Stability and elastic properties of B2 CoX (X = Ti, Zr and Hf) intermetallic compounds as a function of pressure,
    Philosophical Magazine 98 (2018) 203-218 ( abstract )
  524. A. Benamer, A. Roumili, Y. Medkour & Z. Charifi,
    First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr),
    Philosophical Magazine 98 (2018) 408-421 ( abstract )
  525. Fuda Guo, Yongzhong Zhan & Na Nie,
    The different influences of the two incorporation sites of B atoms on the mechanical and thermodynamic properties of B2–ZrCu compounds: a first-principle calculation,
    Philosophical Magazine 98 (2018) 517-530 ( abstract )
  526. A. Benahmed et al.,
    Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba),
    Philosophical Magazine 98 (2018) 1217-1240 ( abstract )
  527. Kesheng Shen, Xianzhou Zhang, Hai Lu & Zhaoyong Jiao,
    Numerical study of the defect adamantine compound CuGaGeSe4,
    Molecular Physics 116 (2018) 1551-1557 ( abstract )
  528. Jinhuan Yao, Zhoulan Yin, Yanwei Li & Shiru Le,
    First-principles study of the geometric and electronic structures of Mn-substituted ZnFe2O4,
    Ferroelectrics 522 (2018) 29-35 ( abstract )
  529. Diana Dahliah et al.,
    Theoretical investigation of the structural stabilities, elastic properties and band structure characteristics of platinum carbide,
    Phase Transitions 91 (2018) 271-283 ( abstract )
  530. J. Hetmanczyk, J. Nowicka-Scheibe, J.K. Maurin, A. Pawlukojc,
    Low temperature investigations of dynamic properties in l-leucine – chloranilic acid complex,
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 200 (2018) 281-289 ( abstract )
  531. Kang Su, Dameng Liu, Hua Pang & Tianmin Shao,
    Improvement on thermal stability of TiAlSiN coatings deposited by IBAD,
    Surface Engineering 34 (2018) 504-510 ( abstract )
  532. Xueke Wu, Yanlin Tang,
    Study on band structure of nanoporous silicon thin film,
    Surface Review and Letters 25 (2018) 1850045 ( abstract )
  533. Jing Xie, Quan Xie,
    Electronic structures and magnetic properties of Fe3Si films epitaxial on Si(001),
    Modern Physics Letters B 32 (2018) 1750362 ( abstract )
  534. Haifeng Shi, Mengfei Lu, Benyue Lan, Chengliang Zhang,
    Effects of (Mo/W, N) codoping on electronic structures of NaNbO3 based on hybrid density functional calculations,
    Modern Physics Letters B 32 (2018) 1850043 ( abstract )
  535. Jin-Rong Huo et al.,
    The structural, electronic and optical properties of Au–ZnO interface structure from the first-principles calculation,
    Modern Physics Letters B 32 (2018) 1850107 ( abstract )
  536. Yang Liu, Libao An, Liang Gong,
    First-principles study of Cu adsorption on vacancy-defected/Au-doped graphene,
    Modern Physics Letters B 32 (2018) 1850139 ( abstract )
  537. L. Chen, G. Duan, X. F. Gao, C. L. Wang,
    Property of mono-vacancy in MAX phase M3AC2 (M=Ti, A=Al, Si, or Ge): First-principles calculations,
    Modern Physics Letters B 32 (2018) 1850160 ( abstract )
  538. Dazhi Fan, Guili Liu, Lin Wei,
    Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene,
    Modern Physics Letters B 32 (2018) 1850179 ( abstract )
  539. Shaobo Zhang, Liwei Shi,
    Structural, electronic, elastic and lattice dynamical properties of CdIn2Te4 under pressure from first principle,
    International Journal of Modern Physics B 32 (2018) 1850026 ( abstract )
  540. Yurun Miao, Huayang Li, Hongjuan Wang, Kaihua He, Qingbo Wang,
    First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure,
    International Journal of Modern Physics B 32 (2018) 1850047 ( abstract )
  541. Guan-Nan Li et al.,
    Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1−xGexN compounds,
    International Journal of Modern Physics B 32 (2018) 1850071 ( abstract )
  542. Haiyan Zhu, Liwei Shi, Shuaiqi Li, Shaobo Zhang, Wangsuo Xia,
    Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X = Cr, Mo, W) from first principles,
    International Journal of Modern Physics B 32 (2018) 1850120 ( abstract )
  543. Md. Lokman Ali, Md. Zahidur Rahaman,
    Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study,
    International Journal of Modern Physics B 32 (2018) 1850121 ( abstract )
  544. Shumin Wen, Chunwang Zhao, Jijun Li, Qingyu Hou,
    Effect of strain on the electronic structure and optical properties of germanium,
    International Journal of Modern Physics B 32 (2018) 1850140 ( abstract )
  545. Md. Zahidur Rahaman, Md. Atikur Rahman,
    Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study,
    International Journal of Modern Physics B 32 (2018) 1850149 ( abstract )
  546. R. M. Arif Khalil et al.,
    First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene,
    International Journal of Modern Physics B 32 (2018) 1850151 ( abstract )
  547. Junqin Zhang, Huihui Ma, Bin Zhao, Qun Wei, Yintang Yang,
    First-principles investigations on structural, elastic and mechanical properties of BNxAs1−x ternary alloys,
    International Journal of Modern Physics B 32 (2018) 1850152 ( abstract )
  548. Pengsen Zhao et al.,
    Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research,
    Journal of Nanomaterials (2018) 9890785 ( abstract )
  549. Junqin Zhang, Bin Zhao, Huihui Ma, Qun Wei, and Yintang Yang,
    A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB,
    AIP Conference Proceedings 1946 (2018) 020015 ( abstract )
  550. Xiaorong Gan et al.,
    Covalent functionalization of MoS2 nanosheets synthesized by liquid phase exfoliation to construct electrochemical sensors for Cd (II) detection,
    Talanta 182 (2018) 38-48 ( abstract )
  551. Bin-Hua Chu, Yuan Zhao, Jin-Liang Yan and Da Li,
    Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study,
    Chinese Physics Letters 35 (2018) 016401 ( abstract )
  552. Yue-Qin Wang, Yin Liu, Ming-Xu Zhang and Fan-Fei Min,
    Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO3: a First-Principles Study,
    Chinese Physics Letters 35 (2018) 017101 ( abstract )
  553. Lin Feng et al.,
    Possible Martensitic Transformation in Heusler Alloy Pt2MnSn from First Principles,
    Chinese Physics Letters 35 (2018) 038101 ( abstract )
  554. Lei Liu et al.,
    The structure and elasticity of phase B silicates under high pressure by first principles simulation,
    Chinese Physics B 27 (2018) 047402 ( abstract )
  555. Yan Su, Junyu Fan, Zhaoyang Zheng, Jijun Zhao and Huajie Song,
    Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory,
    Chinese Physics B 27 (2018) 056401 ( abstract )
  556. Md. Zahidur Rahaman, Md. Lokman Ali, Md. Atikur Rahman,
    Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He,
    Chinese Journal of Physics 56 (2018) 231-237 ( abstract )
  557. M.A. Ghebouli, T. Chihi, B. Ghebouli, M. Fatmi,
    Study of the structural, elastic, electronic and optical properties of lead free halide double perovskites Cs2AgBiX6(X=Br, Cl),
    Chinese Journal of Physics 56 (2018) 323-330 ( abstract )
  558. Fan Dazhi, Liu Guili, Zhou Shuang,
    Effects of vacancy and deformation on an Al atom adsorbed on graphene,
    Chinese Journal of Physics 56 (2018) 689-695 ( abstract )
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    Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations,
    Chinese Journal of Physics 56 (2018) 1074-1088 ( abstract )
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    DFT study of structural, electronic and elastic properties of two polymorphs of monoclinic CsGaQ2 (Q=S, Se),
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    Synthesis, Single-crystal Structure, and Computational Studies of a Yavapaiite Structure Compound: Pb(Sb0.5Fe0.5)(PO4)2,
    Chinese Journal of Structural Chemistry 37 (2018) 75-82 ( abstract )
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    Hydrogen Promoted Decomposition of Ammonium Dinitramide: an ab initio Molecular Dynamics Study,
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    First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode,
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  564. Yang Tian, Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu,
    Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21am Orthorhombic SrBi2Ta2O9,
    Brazilian Journal of Physics 48 (2018) 25-30 ( abstract )
  565. W. S. Ferreira, E. Moreira, N. F. Frazao,
    Mott Transition in GdMnO3: an Ab Initio Study,
    Brazilian Journal of Physics 48 (2018) 126-129 ( abstract )
  566. Wei Zeng, Qi-Jun Liu, Zheng-Tang Liu,
    Structural, Electronic, and Optical Properties of Cubic Y2O3: First-Principles Calculations,
    Moscow University Physics Bulletin 73 (2018) 95-100 ( abstract )
  567. V. Kumar, Bhanu P. Singh,
    Structural and elastic properties of AIBIIIC2VI semiconductors,
    Indian Journal of Physics 92 (2018) 29-35 ( abstract )
  568. A K M Farid Ul Islam, M N H Liton, M G M Anowar,
    Pressure-induced elastic, electronic and optical properties of Ba(Mg1/3Nb2/3)O3 using first principles calculations,
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    Specific Features of Content Dependences for Energy Gap in InxTl1-xI Solid State Crystalline Alloys,
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    Density function theory of elastic and thermal properties for CuTlS2 crystal,
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  571. Xue-liang Mu, Xiang Gao, Hai-tao Zhao, Michael George, Tao Wu,
    Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer,
    Journal of Zhejiang University-SCIENCE A 19 (2018) 60-67 ( abstract )

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