BIOVIA Materials Studio

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DMol3 Scientific References - 2017

  1. Huan Yan et al.,
    Bottom-up precise synthesis of stable platinum dimers on graphene,
    Nature Communications 8 (2017) 1070 ( abstract )
  2. Linfeng Liang, et al.,
    Carbon dioxide capture and conversion by an acid-base resistant metal-organic framework,
    Nature Communications 8 (2017) 1233 ( abstract )
  3. Wen Wu Xu, Xiao Cheng Zeng & Yi Gao,
    Reply to ‘On the bonding in ligand-protected gold clusters’,
    Nature Communications 8 (2017) 1351 ( abstract )
  4. Qinggang Liu et al.,
    Direct catalytic hydrogenation of CO2 to formate over a Schiff-base-mediated gold nanocatalyst,
    Nature Communications 8 (2017) 1407 ( abstract )
  5. Henrik Gronbeck,
    Correspondence: On the bonding in ligand-protected gold clusters,
    Nature Communications 8 (2017) 1612 ( abstract )
  6. Hao Yan et al.,
    Hybrid metal–organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly,
    Nature Materials 16 (2017) 349-355 ( abstract )
  7. Thomas P. Warelow, M. Jake Pushie, Julien J. H. Cotelesage, Joanne M. Santini & Graham N. George,
    The active site structure and catalytic mechanism of arsenite oxidase,
    Scientific Reports 7 (2017) 1757 ( abstract )
  8. Jian-Long Xu et al.,
    Efficient and Reversible Electron Doping of Semiconductor-Enriched Single-Walled Carbon Nanotubes by Using Decamethylcobaltocene,
    Scientific Reports 7 (2017) 6751 ( abstract )
  9. Xuming Qin et al.,
    Origins of Dirac cone formation in AB3 and A3B (A, B = C, Si, and Ge) binary monolayers,
    Scientific Reports 7 (2017) 10546 ( abstract )
  10. Hyunsoo Lee et al.,
    Extremely high electrical conductance of microporous 3D graphene-like zeolite-templated carbon framework,
    Scientific Reports 7 (2017) 11460 ( abstract )
  11. Yue Wang, Kaigui Zhu & Qingyi Shao,
    A Cu-atom-chain current channel with a width of approximately 0.246 nm on (5, 0) single-wall carbon nanotube,
    Scientific Reports 7 (2017) 12894 ( abstract )
  12. Ping Ning et al.,
    Catalytic hydrolysis of carbonyl sulphide and carbon disulphide over Fe2O3 cluster: Competitive adsorption and reaction mechanism,
    Scientific Reports 7 (2017) 14452 ( abstract )
  13. Yongliang Yong, Xiangying Su, Qingxiao Zhou, Yanmin Kuang & Xiaohong Li,
    The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2,
    Scientific Reports 7 (2017) 17505 ( abstract )
  14. Henri Pauna et al.,
    Evolution of lithium clusters to superatomic Li3O+,
    Applied Physics Letters 111 (2017) 103901 ( abstract )
  15. Daisuke Mori, Yoshiki Oyama, Takayuki Hirose, Takayuki Muro, and Fumihiko Matsui,
    Local structural determination of N at SiO2/SiC(000-1) interfaces by photoelectron diffraction,
    Applied Physics Letters 111 (2017) 201603 ( abstract )
  16. Q. Yang, S. L. Zhang, X. P. Chen, M. Cai and C. J. Tan,
    Fluorosilicene/chlorosilicene bilayer semiconductor with tunable electronic and optical propertiess,
    Journal of Applied Physics 121 (2017) 055701 ( abstract )
  17. Zhenyi Ni, Xiaodong Pi, Stefaan Cottenier, and Deren Yang,
    Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2,
    Physical Review B 95 (2017) 075307 ( abstract )
  18. N. Barbero et al.,
    Doping-induced superconductivity of ZrB2 and HfB2,
    Physical Review B 95 (2017) 094505 ( abstract )
  19. Zhaohui Huang, Huashan Li, Mark T. Lusk, and Zhigang Wu,
    Intermediate bands in type-II silicon clathrate with Cu and Ag guest atoms,
    Physical Review B 95 (2017) 195208 ( abstract )
  20. M. B. da Silva et al.,
    Improved description of the structural and optoelectronic properties of DNA/RNA nucleobase anhydrous crystals: Experiment and dispersion-corrected density functional theory calculations,
    Physical Review B 96 (2017) 085206 ( abstract )
  21. Wenjun Du et al.,
    Ag50(Dppm)6(SR)30 and Its Homologue AuxAg50–x(Dppm)6(SR)30 Alloy Nanocluster: Seeded Growth, Structure Determination, and Differences in Properties,
    J. Am. Chem. Soc. 139 (2017) 1618-1624 ( abstract )
  22. Mandakini Biswal et al.,
    Sodide and Organic Halides Effect Covalent Functionalization of Single-Layer and Bilayer Graphene,
    J. Am. Chem. Soc. 139 (2017) 4202-4210 ( abstract )
  23. Eileen Y. Sneeden et al.,
    Photochemically Generated Thiyl Free Radicals Observed by X-ray Absorption Spectroscopy,
    J. Am. Chem. Soc. 139 (2017) 11519-11526 ( abstract )
  24. Jingxiang Zhao and Zhongfang Chen,
    Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study,
    J. Am. Chem. Soc. 139 (2017) 12480-12487 ( abstract )
  25. Yulong Zhong et al.,
    Enforced Tubular Assembly of Electronically Different Hexakis(m-Phenylene Ethynylene) Macrocycles: Persistent Columnar Stacking Driven by Multiple Hydrogen-Bonding Interactions,
    J. Am. Chem. Soc. 139 (2017) 15950–15957 ( abstract )
  26. Brad A. Steele and Ivan I. Oleynik,
    Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure,
    J. Phys. Chem. A 121 (2017) 1808-1813 ( abstract )
  27. Liew Weng Tack, Mohd Asyadi Azam, and Raja Noor Amalina Raja Seman,
    Structural and Electronic Properties of Transition-Metal Oxides Attached to a Single-Walled CNT as a Lithium-Ion Battery Electrode: A First-Principles Study,
    J. Phys. Chem. A 121 (2017) 2636-2642 ( abstract )
  28. Jomana Al-Nu’airat, Mohammednoor Altarawneh , Xiangpeng Gao, Phillip R. Westmoreland, and Bogdan Z. Dlugogorski,
    Reaction of Aniline with Singlet Oxygen (O2 1Δg),
    J. Phys. Chem. A 121 (2017) 3199-3206 ( abstract )
  29. Ning Du, Huihui Yang, and Hongshan Chen,
    Covalent versus Ionic Bonding in Al–C Clusters,
    J. Phys. Chem. A 121 (2017) 4009-4018 ( abstract )
  30. Julien J. H. Cotelesage, Monica Barney, Linda Vogt, Ingrid J. Pickering, and Graham N. George,
    X-ray Absorption Spectroscopy of Aliphatic Organic Sulfides,
    J. Phys. Chem. A 121 (2017) 6256-6261 ( abstract )
  31. Brad A. Steele and Ivan I. Oleynik,
    Novel Potassium Polynitrides at High Pressures,
    J. Phys. Chem. A 121 (2017) 8955-8961 ( abstract )
  32. Lisha Jiang, Chang Zhu, Yujie Fu, and Gang Yang,
    Amino Acid Functionalization of Doped Single-Walled Carbon Nanotubes: Effects of Dopants and Side Chains as Well as Zwitterionic Stabilizations,
    J. Phys. Chem. B 121 (2017) 2721-2730 ( abstract )
  33. Sarah B. Smedley, Tawanda J. Zimudzi , Ying Chang, Chulsung Bae, and Michael A. Hickner,
    Spectroscopic Characterization of Sulfonate Charge Density in Ion-Containing Polymers,
    J. Phys. Chem. B 121 (2017) 11504–11510 ( abstract )
  34. Ryoichi Fukuda, Nozomi Takagi, Shigeyoshi Sakaki, and Masahiro Ehara,
    Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation,
    J. Phys. Chem. C 121 (2017) 300-307 ( abstract )
  35. Christopher Campbell, Carlos A. Ferreiro-Rangel, Michael Fischer, Jose R. B. Gomes, and Miguel Jorge,
    A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites,
    J. Phys. Chem. C 121 (2017) 441-458 ( abstract )
  36. Feng Zheng, Cornelia Gertina Catharina Elizabeth van Sittert, and Qinghua Lu,
    A Computational Probe into the Dissolution Inhibitation Effect of Diazonaphthoquinone Photoactive Compounds on Positive Tone Photosensitive Polyimides,
    J. Phys. Chem. C 121 (2017) 1704-1714 ( abstract )
  37. Ellie H. Fini et al.,
    Multiscale Investigation of a Bioresidue as a Novel Intercalant for Sodium Montmorillonite,
    J. Phys. Chem. C 121 (2017) 1794-1802 ( abstract )
  38. F. Tavazza, B. Kuhr, D. Farkas, and L.E. Levine,
    Ni Nanoindentation at the Nanoscale: Atomic Rearrangements at the Ni–C Interface,
    J. Phys. Chem. C 121 (2017) 2643-2651 ( abstract )
  39. Z. W. Chen, Z. Wen, and Q. Jiang,
    Rational Design of Ag38 Cluster Supported by Graphdiyne for Catalytic CO Oxidation,
    J. Phys. Chem. C 121 (2017) 3463-3468 ( abstract )
  40. Xiao-Qing Liang et al.,
    Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen–/0 (n = 3–12) via Joint Photoelectron Spectroscopy and Density Functional Study,
    J. Phys. Chem. C 121 (2017) 7037-7046 ( abstract )
  41. Sandeep Kumar and T. J. Dhilip Kumar,
    Fundamental Study of Reversible Hydrogen Storage in Titanium- and Lithium-Functionalized Calix[4]arene,
    J. Phys. Chem. C 121 (2017) 8703-8710 ( abstract )
  42. Jun Wang et al.,
    Origin of the Enhanced Catalytic Activity of PtM/Pd (111) with Doped Atoms Changing from Chemically Inert Au to Active Os,
    J. Phys. Chem. C 121 (2017) 8781-8786 ( abstract )
  43. Haoyang Sun, Hui Zhao, Na Qi, and Ying Li,
    Molecular Insights into the Enhanced Shale Gas Recovery by Carbon Dioxide in Kerogen Slit Nanopores,
    J. Phys. Chem. C 121 (2017) 10233-10241 ( abstract )
  44. Shao-Gang Xu, Yu-Jun Zhao, Xiao-Bao Yang, and Hu Xu,
    A Practical Criterion for Screening Stable Boron Nanostructures,
    J. Phys. Chem. C 121 (2017) 11950-11955 ( abstract )
  45. Yusuke Nanba, Tatsuki Tsutsumi, Takayoshi Ishimoto, and Michihisa Koyama,
    Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal–Organic Framework,
    J. Phys. Chem. C 121 (2017) 14611-14617 ( abstract )
  46. Werner Janse van Rensburg et al.,
    Role of Transient Co-Subcarbonyls in Ostwald Ripening Sintering of Cobalt Supported on γ-Alumina Surfaces,
    J. Phys. Chem. C 121 (2017) 16739-16753 ( abstract )
  47. Tobias Splith et al.,
    Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(Al), as Revealed by Pulsed Field Gradient NMR and Atomistic Simulation,
    J. Phys. Chem. C 121 (2017) 18065-18074 ( abstract )
  48. Navneet Singh Khetrapal et al.,
    Probing the Structural Evolution of Gold–Aluminum Bimetallic Clusters (Au2Aln, n = 3–11) Using Photoelectron Spectroscopy and Theoretical Calculations,
    J. Phys. Chem. C 121 (2017) 18234-18243 ( abstract )
  49. Guang-Hua Chen et al.,
    Reaction of PC61BM Film with Potassium,
    J. Phys. Chem. C 121 (2017) 19097-19103 ( abstract )
  50. M. M. Dong, C. He, and W. X. Zhang,
    Tunable Electronic Properties of Arsenene and Transition-Metal Dichalcogenide Heterostructures: A First-Principles Calculation,
    J. Phys. Chem. C 121 (2017) 22040-22048 ( abstract )
  51. Haiqi Gao et al.,
    Rational Design and Strain Engineering of Nanoporous Boron Nitride Nanosheet Membranes for Water Desalination,
    J. Phys. Chem. C 121 (2017) 22105-22113 ( abstract )
  52. Fuzhu Liu, Chao Wu, and Shengchun Yang,
    Strain and Ligand Effects on CO2 Reduction Reactions over Cu–Metal Heterostructure Catalysts,
    J. Phys. Chem. C 121 (2017) 22139-22146 ( abstract )
  53. J. A. Greathouse, R. T. Cygan, J. T. Fredrich, and G. R. Jerauld,
    Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects,
    J. Phys. Chem. C 121 (2017) 22773-22786 ( abstract )
  54. Isaura Ospino et al.,
    Computational Modeling and Inelastic Neutron Scattering Contributions to the Study of Methyl-silica Xerogels: A Combined Theoretical and Experimental Analysis,
    J. Phys. Chem. C 121 (2017) 22836-22845 ( abstract )
  55. Ryota Osuga, Toshiyuki Yokoi, Kazuki Doitomi, Hajime Hirao, and Junko N. Kondo,
    Infrared Investigation of Dynamic Behavior of Brønsted Acid Sites on Zeolites at High Temperatures,
    J. Phys. Chem. C 121 (2017) 25411–25420 ( abstract )
  56. Lingna Liu et al.,
    Mechanistic Study of Pd–Cu Bimetallic Catalysts for Methanol Synthesis from CO2 Hydrogenation,
    J. Phys. Chem. C 121 (2017) 26287–26299 ( abstract )
  57. Qian Wang, Chang Zhu, Jiena Yun, and Gang Yang,
    Isomorphic Substitutions in Clay Materials and Adsorption of Metal Ions onto External Surfaces: A DFT Investigation,
    J. Phys. Chem. C 121 (2017) 26722–26732 ( abstract )
  58. Riguang Zhangg et al.,
    Insight into the Effects of Cu Component and the Promoter on the Selectivity and Activity for Efficient Removal of Acetylene from Ethylene on Cu-Based Catalyst,
    J. Phys. Chem. C 121 (2017) 27936–27949 ( abstract )
  59. Xian-Yan Xu, Huishi Guo, and Cunyuan Zhao,
    Probing the Electric Field Effect on the Catalytic Performance of Mn-Doped Graphene to CO Oxidation,
    J. Phys. Chem. C 121 (2017) 27983–27991 ( abstract )
  60. Sarah M. Walker, Maria C. Marcano, Sooyeon Kim, Sandra D. Taylor, and Udo Becker,
    Understanding Calcite Wettability Alteration through Surface Potential Measurements and Molecular Simulations,
    J. Phys. Chem. C 121 (2017) 28017–28030 ( abstract )
  61. Xiao Hu, Jorg Schuster, and Stefan E. Schulz,
    Multiparameter and Parallel Optimization of ReaxFF Reactive Force Field for Modeling the Atomic Layer Deposition of Copper,
    J. Phys. Chem. C 121 (2017) 28077–28089 ( abstract )
  62. Meng Zhang et al.,
    Transition Metal Adsorbed-Doped ZnO Monolayer: 2D Dilute Magnetic Semiconductor, Magnetic Mechanism, and Beyond 2D,
    ACS Omega 2 (2017) 1192-1197 ( abstract )
  63. Yue Wang, Bo Xiang, Hua-Qing Yang, and Chang-Wei Hu,
    Density Functional Theory Study on the Nucleation and Growth of Ptn Clusters on γ-Al2O3(001) Surface,
    ACS Omega 2 (2017) 3250-3259 ( abstract )
  64. Haoyang Sun, Hui Zhao, Na Qi, and Ying Li,
    Effects of Surface Composition on the Microbehaviors of CH4 and CO2 in Slit-Nanopores: A Simulation Exploration,
    ACS Omega 2 (2017) 7600–7608 ( abstract )
  65. Yongliang Yong et al.,
    Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO2 Detection: A First-Principle Study,
    ACS Omega 2 (2017) 8888-8895 ( abstract )
  66. Xue Wu et al.,
    Structures and electronic properties of B3Sin (n = 4–10) clusters: A combined ab initio and experimental study,
    The Journal of Chemical Physics 146 (2017) 044306 ( abstract )
  67. J. J. Guo, H. Y. Zhao, J. Wang, L. Y. Ai, and Y. Liu,
    Au20Si12: A hollow Catalan pentakis dodecahedron,
    The Journal of Chemical Physics 146 (2017) 064310 ( abstract )
  68. Hui Yang, Zhongbing Huang, Yun Gao, and Haiqing Lin,
    Room temperature multiferroicity in hydrogenated triapentafulvalene and pentaheptafulvalene oligomers,
    The Journal of Chemical Physics 146 (2017) 084306 ( abstract )
  69. Taketoshi Minato et al.,
    Interface structure between tetraglyme and graphite,
    The Journal of Chemical Physics 147 (2017) 124701 ( abstract )
  70. Ashley S. Williams, Brad A. Steele, and Ivan I. Oleynik,
    Novel rubidium poly-nitrogen materials at high pressure,
    The Journal of Chemical Physics 147 (2017) 234701 ( abstract )
  71. Hyuk Jae Kwon et al.,
    Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study,
    AIP Advances 7 (2017) 125013 ( abstract )
  72. Minhua Zhang, Rui Yao, Haoxi Jiang, Guiming Li and Yifei Chen,
    Catalytic activity of transition metal doped Cu(111) surfaces for ethanol synthesis from acetic acid hydrogenation: a DFT study,
    RSC Advances 7 (2017) 1443-1452 ( abstract )
  73. Jiao Chen et al.,
    Interaction of oxalic acid with dimethylamine and its atmospheric implications,
    RSC Advances 7 (2017) 6374-6388 ( abstract )
  74. Anchalee Junkaew, Jittima Meeprasert, Bavornpon Jansang, Nawee Kungwan and Supawadee Namuangruk,
    Mechanistic study of NO oxidation on Cr–phthalocyanine: theoretical insight,
    RSC Advances 7 (2017) 8858-8865 ( abstract )
  75. Xingchen Liu et al.,
    Insight into the structure and energy of Mo27SxOy clusters,
    RSC Advances 7 (2017) 9513-9520 ( abstract )
  76. Guikai Zhang et al.,
    Stability and clusterization of hydrogen-vacancy complexes in B2-FeAl: insight from hydrogen embrittlement,
    RSC Advances 7 (2017) 11094-11100 ( abstract )
  77. Weimin Yang et al.,
    Adjusting the band structure and defects of ZnO quantum dots via tin doping,
    RSC Advances 7 (2017) 11345-11354 ( abstract )
  78. Chunyun Zhang et al.,
    The effect of cobalt promoter on the CO methanation reaction over MoS2 catalyst: a density functional study,
    RSC Advances 7 (2017) 11862-11871 ( abstract )
  79. Yafei Luo et al.,
    Theoretical insights into ω-alkynylfuran cycloisomerisation catalyzed by Au/CeO2(111): the role of the CeO2(111) support,
    RSC Advances 7 (2017) 13473-13486 ( abstract )
  80. Vladimir A. Basiuk, Elena V. Rybak-Akimova and Elena V. Basiuk,
    Graphene oxide and nanodiamond: same carboxylic groups, different complexation properties,
    RSC Advances 7 (2017) 17442-17450 ( abstract )
  81. Zhansheng Lu et al.,
    Sulfur doped graphene as a promising metal-free electrocatalyst for oxygen reduction reaction: a DFT-D study,
    RSC Advances 7 (2017) 20398-20405 ( abstract )
  82. Qingxiao Zhou et al.,
    Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study,
    RSC Advances 7 (2017) 31457-31465 ( abstract )
  83. Shengqian Ma et al.,
    Modulating band gap of C4NP-h2D crystal nanoribbons and nanotubes under elastic strain,
    RSC Advances 7 (2017) 41084-41090 ( abstract )
  84. Qingxiao Zhou et al.,
    Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study,
    RSC Advances 7 (2017) 43521-43530 ( abstract )
  85. Guikai Zhang et al.,
    Nucleation and growth of H blisters in stacking fault on B2–FeAl {100} planes,
    RSC Advances 7 (2017) 43933-43937 ( abstract )
  86. A. S. Fouda, M. A. Ismail, A. S. Abousalem and G. Y. Elewady,
    Experimental and theoretical studies on corrosion inhibition of 4-amidinophenyl-2,2'-bifuran and its analogues in acidic media,
    RSC Advances 7 (2017) 46414-46430 ( abstract )
  87. Zhenyi Ni, Hui Jia, Xiaodong Pi and Deren Yang,
    Density functional theory study on the boron and phosphorus doping of germanium quantum dots,
    RSC Advances 7 (2017) 50935-50941 ( abstract )
  88. Yongliang Yong et al.,
    Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors,
    RSC Advances 7 (2017) 51027-51035 ( abstract )
  89. B. B. Xiao, H. Y. Liu, X. B. Jiang, Z. D. Yu and Q. Jiang,
    A bifunctional two dimensional TM3(HHTP)2 monolayer and its variations for oxygen electrode reactions,
    RSC Advances 7 (2017) 54332-54340 ( abstract )
  90. David Hinojosa-Romero et al.,
    Compressed Crystalline Bismuth and Superconductivity ̶ An ab initio computational Simulation,
    MRS Advances 2 (2017) 499-506 ( abstract )
  91. Ikram Ziti, M. R. Britel and Chumin Wang,
    Atomic-Orbital and Plane-Wave Approaches to Ferromagnetic Properties of NixFe1-x Nanowires,
    MRS Advances 2 (2017) 507-512 ( abstract )
  92. Daiane Damasceno Borges, Guillaume Maurin and Douglas S. Galvao,
    Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries,
    MRS Advances 2 (2017) 519-524 ( abstract )
  93. Hong-ping Zhang et al.,
    Understanding the interfacial interactions between dopamine and different graphenes for biomedical materials,
    Materials Chemistry Frontiers 1 (2017) 1156-1164 ( abstract )
  94. Shibashis Halder, John Mondal, Joaquin Ortega-Castro, Antonio Frontera and Partha Roy,
    A Ni-based MOF for selective detection and removal of Hg2+ in aqueous medium: a facile strategy,
    Dalton Transactions 46 (2017) 1943-1950 ( abstract )
  95. Fang Guo et al.,
    Insights into the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions,
    Dalton Transactions 46 (2017) 9466-9471 ( abstract )
  96. Eli Sanchez-Gonzalez et al.,
    Confined methanol within InOF-1: CO2 capture enhancement,
    Dalton Transactions 46 (2017) 15208-15215 ( abstract )
  97. Zhuoming Zhang, Yong Wang, Xiaoxia Jia, Jiangfeng Yang and Jinping Li,
    The synergistic effect of oxygen and water on the stability of the isostructural family of metal–organic frameworks [Cr3(BTC)2] and [Cu3(BTC)2],
    Dalton Transactions 46 (2017) 15573-15581 ( abstract )
  98. Xiaowei An et al.,
    An absorption mechanism and polarity-induced viscosity model for CO2 capture using hydroxypyridine-based ionic liquids,
    Physical Chemistry Chemical Physics 19 (2017) 1134-1142 ( abstract )
  99. Ming Yan, Zheng-Qing Huang, Yu Zhang and Chun-Ran Chang,
    Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principles,
    Physical Chemistry Chemical Physics 19 (2017) 2364-2371 ( abstract )
  100. Chunmei Tang, Xue Zhang and Xiaofeng Zhou,
    Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying external biaxial strain and an electric field,
    Physical Chemistry Chemical Physics 19 (2017) 5570-5578 ( abstract )
  101. B. Cirera et al.,
    Preservation of electronic properties of double-decker complexes on metallic supports,
    Physical Chemistry Chemical Physics 19 (2017) 8282-8287 ( abstract )
  102. C. T. Liu, J. F. Chu, C. K. Lin and C. W. Hong,
    First-principles computation of electron transfer and reaction rate at a perovskite cathode for hydrogen production,
    Physical Chemistry Chemical Physics 19 (2017) 8300-8306 ( abstract )
  103. Shuo Li, Zhansheng Lu, Yi Zhang, Dongwei Ma and Zongxian Yang,
    Mechanisms of direct hydrogen peroxide synthesis on silicon and phosphorus dual-doped graphene: a DFT-D study,
    Physical Chemistry Chemical Physics 19 (2017) 9007-9015 ( abstract )
  104. Aabid Hamid, Atul Anand and Ram Kinkar Roy,
    The charge transfer limit of a chemical adduct: the role of perturbation on external potential,
    Physical Chemistry Chemical Physics 19 (2017) 10905-10912 ( abstract )
  105. Shaobin Tang et al.,
    Diels–Alder reactions of graphene oxides: greatly enhanced chemical reactivity by oxygen-containing groups,
    Physical Chemistry Chemical Physics 19 (2017) 11142-11151 ( abstract )
  106. Yoshihiro Kikkawa, Seiji Tsuzuki, Kazuhiro Taguchi, Ayumi Kashiwada and Kazuhisa Hiratani,
    Odd–even effect in two dimensions induced by the bicomponent blends of isobutenyl compounds,
    Physical Chemistry Chemical Physics 19 (2017) 13579-13584 ( abstract )
  107. Liang Gao and Yuxiang Bu,
    Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization,
    Physical Chemistry Chemical Physics 19 (2017) 13807-13818 ( abstract )
  108. Taku Matsuoka, Laurent Baumes, Naonobu Katada, Abhijit Chatterjee and German Sastre,
    Selecting strong Bronsted acid zeolites through screening from a database of hypothetical frameworks,
    Physical Chemistry Chemical Physics 19 (2017) 14702-14707 ( abstract )
  109. Zhipeng Wu et al.,
    Competitive C–C and C–H bond scission in the ethanol oxidation reaction on Cu(100) and the effect of an alkaline environment,
    Physical Chemistry Chemical Physics 19 (2017) 15444-15453 ( abstract )
  110. Guixia Li et al.,
    Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study,
    Physical Chemistry Chemical Physics 19 (2017) 17449-17460 ( abstract )
  111. Yuming Zhao, Le Yang, Jingxiang Zhao, Qinghhai Cai and Peng Jin,
    How to make inert boron nitride nanosheets active for the immobilization of polysulfides for lithium–sulfur batteries: a computational study,
    Physical Chemistry Chemical Physics 19 (2017) 18208-18216 ( abstract )
  112. K. Zheng, Q. Yang, C. J. Tan, H. Y. Ye and X. P. Chen,
    A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations,
    Physical Chemistry Chemical Physics 19 (2017) 18330-18337 ( abstract )
  113. Zhongxu Wang, Jingxiang Zhao and Qinghai Cai,
    CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study,
    Physical Chemistry Chemical Physics 19 (2017) 23113-23121 ( abstract )
  114. Pan Xiang et al.,
    Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries,
    Physical Chemistry Chemical Physics 19 (2017) 24945-24954 ( abstract )
  115. Dan Fan, Xiuqin Dong, Yingzhe Yu and Minhua Zhang,
    A DFT study on the aldol condensation reaction on MgO in the process of ethanol to 1,3-butadiene: understanding the structure–activity relationship,
    Physical Chemistry Chemical Physics 19 (2017) 25671-25682 ( abstract )
  116. Dongwei Ma et al.,
    Interaction between H2O, N2, CO, NO, NO2 and N2O molecules and a defective WSe2 monolayer,
    Physical Chemistry Chemical Physics 19 (2017) 26022-26033 ( abstract )
  117. Han Xu, Bei Miao, Minhua Zhang, Yifei Chen and Lichang Wang,
    Mechanism of C–C and C–H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study,
    Physical Chemistry Chemical Physics 19 (2017) 26210-26220 ( abstract )
  118. Federico Bertasi et al.,
    A lipophilic ionic liquid based on formamidinium cations and TFSI: the electric response and the effect of CO2 on the conductivity mechanism,
    Physical Chemistry Chemical Physics 19 (2017) 26230-26239 ( abstract )
  119. Qi Liang Lu, Qi Quan Luo, Yi De Li and Shou Guo Huang,
    Planarization of B20 clusters by Si and C atom substitution,
    Physical Chemistry Chemical Physics 19 (2017) 28434-28438 ( abstract )
  120. Qinqin Xu et al.,
    A detailed experimental and theoretical investigation of the role of cyano groups in the π-bridged acceptor of sensitizers for use in dye-sensitized solar cells (DSCs),
    Physical Chemistry Chemical Physics 19 (2017) 28867-28875 ( abstract )
  121. Minhua Zhang, Maobin Dou and Yingzhe Yu,
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    Ultrathin Anionic Tungstophosphite Molecular Wire with Tunable Hydrophilicity and Catalytic Activity for Selective Epoxidation in Organic Media,
    Chemistry - A European Journal 23 (2017) 17497–17503 ( abstract )
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    European Journal of Inorganic Chemistry (2017) 5098-5102 ( abstract )
  137. Xinrui Cao, Xiao-Fei Li and Zi-Zhong Zhu,
    Superlight and Superflexible Three-Dimensional Semiconductor Frameworks A(X≡Y)4 (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First-Principles,
    Chemistry – An Asian Journal 12 (2017) 804-810 ( abstract )
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    ACS Nano 11 (2017) 7215-7222 ( abstract )
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    Nanoscale 9 (2017) 9071-9082 ( abstract )
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    Structural and Vibrational Properties of Al2O3 Under Stress,
    Journal of Nanoscience and Nanotechnology 17 (2017) 8378-8382 ( abstract )
  151. N. M. Anoop Krishnan and Debraj Ghosh,
    Mechanics of Metal-Nanocomposites at Multiple Length Scales: Case of Al-BNNT,
    Journal of Nanomechanics and Micromechanics 7 (2017) 04017014 ( abstract )
  152. Lin Xiong, Baoliang Peng, Zhongyun Ma, Pu Wang and Yong Pei,
    A ten-electron (10e) thiolate-protected Au29(SR)19 cluster: structure prediction and a ‘gold-atom insertion, thiolate-group elimination’ mechanism,
    Catalysis Science & Technology 7 (2017) 943-960 ( abstract )
  153. Adam A. Arvidsson, Vladimir P. Zhdanov, Per-Anders Carlsson, Henrik Gronbeck and Anders Hellman,
    Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+ motif relevant for Ni, Co, Fe, Ag, and Au?
    Catalysis Science & Technology 7 (2017) 1470-1477 ( abstract )
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    Fe atoms trapped on graphene as a potential efficient catalyst for room-temperature complete oxidation of formaldehyde: a first-principles investigation,
    Catalysis Science & Technology 7 (2017) 2012-2021 ( abstract )
  155. Xin Yue, Shangli Huang, Yanshuo Jin and Pei Kang Shen,
    Nitrogen and fluorine dual-doped porous graphene-nanosheets as efficient metal-free electrocatalysts for hydrogen-evolution in acidic media,
    Catalysis Science & Technology 7 (2017) 2228-2235 ( abstract )
  156. Ziming Zhang, Deng-Hui Xing, Jun Li and Qingfeng Yan,
    Hittorf's phosphorus: the missing link during transformation of red phosphorus to black phosphorus,
    CrystEngComm 19 (2017) 905-909 ( abstract )
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    Novel bifunctional aromatic linker utilized in CdSe quantum dots-sensitized solar cells: boosting the open-circuit voltage and electron injection,
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    Journal of Materials Chemistry A 5 (2017) 20666-20677 ( abstract )
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    Electronic structure of silicene: effects of the organic molecular adsorption and substrate,
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    High-Performance Cathode Based on Microporous Mo–V–Bi Oxide for Li Battery and Investigation by Operando X-ray Absorption Fine Structure,
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    ACS Applied Materials & Interfaces 9 (2017) 38629–38642 ( abstract )
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    Systematic Study of Aluminum Nanoclusters and Anion Adsorbates,
    Inorganic Chemistry 56 (2017) 13014–13028 ( abstract )
  206. Brad A. Steele and Ivan I. Oleynik,
    Ternary Inorganic Compounds Containing Carbon, Nitrogen, and Oxygen at High Pressures,
    Inorganic Chemistry 56 (2017) 13321-13328 ( abstract )
  207. Qianqian Zhu et al.,
    Structural Characterization of 2D Zirconomolybdate by Atomic Scale HAADF-STEM and XANES and Its Highly Stable Electrochemical Properties as a Li Battery Cathode,
    Inorganic Chemistry 56 (2017) 14306–14314 ( abstract )
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    A 36-Membered Ring Metal Chalcogenide with a Very Low Framework Density,
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    Label-Free LSPR Detection of Trace Lead(II) Ions in Drinking Water by Synthetic Poly(mPD-co-ASA) Nanoparticles on Gold Nanoislands,
    Analytical Chemistry 89 (2017) 1985-1993 ( abstract )
  210. Yanhui Huang, Joakim Jambeck, and Mikael Unge,
    Understanding the Ionic Conduction in Dielectric Polymers at High Electric Fields Using Molecular Dynamics Simulations,
    ACS Macro Letters 6 (2017) 571-574 ( abstract )
  211. Lihong Qin, Lijun Wang, and Baoshan Wang,
    Role of Alcoholic Hydroxyls of Dicarboxylic Acids in Regulating Nanoscale Dissolution Kinetics of Dicalcium Phosphate Dihydrate,
    ACS Sustainable Chemistry & Engineering 5 (2017) 3920-3928 ( abstract )
  212. Bartlomiej Pigulski, Jakub Cichos, and Slawomir Szafert,
    Polyynes as Precursors of Photoluminescent Solvent Polarity Probes,
    ACS Sustainable Chemistry & Engineering 5 (2017) 7077-7085 ( abstract )
  213. Jiajun Zhang, Beatriz Fidalgo, Athanasios Kolios, Dekui Shen and Sai Gu,
    The mechanism of transmethylation in anisole decomposition over Bronsted acid sites: density functional theory (DFT) study,
    Sustainable Energy & Fuels 1 (2017) 1788-1794 ( abstract )
  214. Yoshinao Nakagawa et al.,
    Regioselectivity and Reaction Mechanism of Ru-Catalyzed Hydrogenolysis of Squalane and Model Alkanes,
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    Two-dimensional iron-porphyrin sheet as a promising catalyst for oxygen reduction reaction: a computational study,
    Science Bulletin 62 (2017) 1337-1343 ( abstract )
  216. Yu Zhicheng, Zhang Xiurong, Huo Peiying, Gao Kun,
    Stability and electronic properties of WnX(n=1-7, X= Cu, Mo) clusters,
    The European Physical Journal Plus 132 (2017) 451 ( abstract )
  217. Huihui Yang, Hongshan Chen,
    The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons,
    The European Physical Journal D 71 (2017) 191 ( abstract )
  218. Lei Li, Wenshi Li, Han Qin, Jianfeng Yang and Ling-Feng Mao,
    Adsorption effect on the formation of conductive path in defective TiO2: ab initio calculations,
    European Physical Journal-Applied Physics 80 (2017) 10104 ( abstract )
  219. Xingye Zeng, Xinyan Xiao, Weiping Zhang, Caixia Wan, Hanlu Wang,
    Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO2(0 0 1)-MoS2-graphene nanocomposite: A first-principles investigation,
    Computational Materials Science 126 (2017) 43-51 ( abstract )
  220. Huijuan Luo, Hejun Li, Qiangang Fu,
    First-principles study of L-cysteine adsorption on vacancy graphene and Ag-doped graphene,
    Computational Materials Science 127 (2017) 222-229 ( abstract )
  221. Feifei Li, Changmin Shi, Jifan Hu,
    Theoretical explanation of CO2 sensing characteristics and adsorption properties on SmCoO3 (0 0 1) surface,
    Computational Materials Science 133 (2017) 108-115 ( abstract )
  222. Liang Zhao, Bi-Zhi Xu, Jianfeng Jia, Hai-Shun Wu,
    A newly designed Sc-decorated covalent organic framework: A potential candidate for room-temperature hydrogen storage,
    Computational Materials Science 137 (2017) 107-112 ( abstract )
  223. Gian Paolo O. Bernardo, Leonila C. Abella, Joseph Auresenia, Hirofumi Hinode,
    Ab initio molecular dynamics thermal decomposition of methane on Ni-Cu/γ-Al2O3 catalysts for CNT production: Effect of Cu promoter,
    Computational Condensed Matter 11 (2017) 20-26 ( abstract )
  224. Yuanyuan Liang, Litao Chen, Chun'an Ma,
    Kinetics and thermodynamics of H2O dissociation and CO oxidation on the Pt/WC (0001) surface: A density functional theory study,
    Surface Science 656 (2017) 7-16 ( abstract )
  225. Yingzhe Yu, Xuanyu Sun, Minhua Zhang,
    Insight into carbon formation from acetic acid decomposition over Pd(100) via density functional theory calculations,
    Surface Science 664 (2017) 226-232 ( abstract )
  226. David Fernandez, Joaquin Ortega-Castro, Juan Frau,
    Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action,
    Applied Surface Science 392 (2017) 204-214 ( abstract )
  227. Omar Faye, Jerzy A Szpunar, Barbara Szpunar, Aboubaker Chedikh Beye,
    Hydrogen adsorption and storage on Palladium – functionalized graphene with NH-dopant: A first principles calculation,
    Applied Surface Science 392 (2017) 362-374 ( abstract )
  228. Zongying Han, Haipeng Chen, Shixue Zhou,
    Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study,
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    Decomposition mechanism of formic acid on Cu (111) surface: A theoretical study,
    Applied Surface Science 396 (2017) 857-864 ( abstract )
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    A DFT study of volatile organic compounds adsorption on transition metal deposited graphene,
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    Density functional investigation of mercury and arsenic adsorption on nitrogen doped graphene decorated with palladium clusters: A promising heavy metal sensing material in farmland,
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  234. Yan-Xiong Ran, Zhen-Yi Du, Yun-Peng Guo, Jie Feng, Wen-Ying Li,
    Density functional theory study of acetic acid steam reforming on Ni(111),
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  235. E. Chigo Anota, D. Cortes Arriagada, A. Bautista Hernandez, M. Castro,
    In silico characterization of nitric oxide adsorption on a magnetic [B24N36 fullerene/(TiO2)2] nanocomposite,
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    Promising monolayer membranes for CO2/N2/CH4 separation: Graphdiynes modified respectively with hydrogen, fluorine, and oxygen atoms,
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    Applied Surface Science 407 (2017) 282-296 ( abstract )
  239. Yong Wang, Qingyuan Yang, Chongli Zhong, Jinping Li,
    Theoretical investigation of gas separation in functionalized nanoporous graphene membranes,
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    Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface,
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    Applied Surface Science 411 (2017) 11-17 ( abstract )
  243. Minhua Zhang, Rui Yao, Haoxi Jiang, Guiming Li, Yifei Chen,
    Insights into the mechanism of acetic acid hydrogenation to ethanol on Cu(111) surface,
    Applied Surface Science 412 (2017) 342-349 ( abstract )
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    Study on the synergistic lithium storage performance of Sn/graphene nanocomposites via quantum chemical calculations and experiments,
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    N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations,
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  259. Linfeng Yu, Shengmiao Zhang, Meng Zhang, Jianding Chen,
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  283. Ling-Li Li, Yin-Hua Cui, Jie-Jie Chen, Han-Qing Yu,
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    Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory,
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    DFT investigations on the conversion of acetylene to undesired vinyl acetylene during vinyl acetate synthesis,
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    Structural, electronic and catalytic properties of single magnesium atom doped small neutral Rhn (n = 2–8) clusters: Density functional study,
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    Enhanced interaction of nickel clusters with pyridinic-N (B) doped graphene using DFT simulation,
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    International Journal of Quantum Chemistry 117 (2017) e25371 ( abstract )
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    The influence of noncovalent interactions in metal-free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study,
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    A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction,
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    Unraveling the Orientation of MoS2 on TiO2 for Photocatalytic Water Splitting,
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    Alloying effect via comparative studies of ethanol dehydrogenation on Cu(1 1 1), Cu3Pd(1 1 1), and Cu3Pt(1 1 1),
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    Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study,
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    First-principles modeling of layer-defect of Al2O3 surface eroded by H2O and Cl,
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    Small Dopants Make Big Differences: Enhanced Electrocatalytic Performance of MoS2 Monolayer for Oxygen Reduction Reaction (ORR) by N– and P–Doping,
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    Graphene-wrapped Porous Sb Anodes for Sodium-Ion Batteries by Mechanochemical Compositing and Metallomechanical Reduction of Sb2O3,
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    Alloy engineering of electronic and optical properties of tetragonal monolayer zinc chalcogenides,
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    Theoretical investigation on the dehydrogenation mechanism of CH3OH on Cu (100) surface,
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    Reactions of products from thermal degradation of PVC with nanoclusters of α-Fe2O3 (hematite),
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    Ordered mesoporous silica-carbon-supported copper catalyst as an efficient and stable catalyst for catalytic oxidative carbonylation,
    Chemical Engineering Journal 328 (2017) 673-682 ( abstract )
  364. Yingju Yang, Jing Liu, Bingkai Zhang, Feng Liu,
    Mechanistic studies of mercury adsorption and oxidation by oxygen over spinel-type MnFe2O4,
    Journal of Hazardous Materials 321 (2017) 154-161 ( abstract )
  365. Chaoting Shi, Caizhi Lv, Lan Wu, Xiandeng Hou,
    Porous chitosan/hydroxyapatite composite membrane for dyes static and dynamic removal from aqueous solution,
    Journal of Hazardous Materials 338 (2017) 241-249 ( abstract )
  366. Hirotaka Maeda, Takaaki Mokuno, Norifumi Isu, Toshihiro Kasuga,
    Thermal properties of silica-based hybrids with different alkyl chains,
    Ceramics International 43 (2017) 880-883 ( abstract )
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    Reducing Pb concentration in α-CsPbI3 based perovskite solar cell materials via alkaline-earth metal doping: A DFT computational study,
    Ceramics International 43 (2017) 13101-13112 ( abstract )
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    Density functional theory study of the mechanism of CO methanation on Ni4/t-ZrO2 catalysts: Roles of surface oxygen vacancies and hydroxyl groups,
    International Journal of Hydrogen Energy 42 (2017) 177-192 ( abstract )
  369. Kuiwei Yang, Minhua Zhang, Yingzhe Yu,
    Methane formation from successive hydrogenation of C over stepped Ni and Ni3Fe surfaces: Effect of surface composition,
    International Journal of Hydrogen Energy 42 (2017) 914-927 ( abstract )
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    Penetration and diffusion of hydrogen in Mg2Ni: A first-principles investigation,
    International Journal of Hydrogen Energy 42 (2017) 3097-3105 ( abstract )
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    Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study,
    International Journal of Hydrogen Energy 42 (2017) 4233-4243 ( abstract )
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    Excellent membranes for hydrogen purification: Dumbbell-shaped porous γ-graphynes,
    International Journal of Hydrogen Energy 42 (2017) 5168-5176 ( abstract )
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    Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study,
    International Journal of Hydrogen Energy 42 (2017) 10099-10108 ( abstract )
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    Theoretical study of H2 separation performance of two-dimensional graphitic carbon oxide membrane,
    International Journal of Hydrogen Energy 42 (2017) 13120-13126 ( abstract )
  375. Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang,
    Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage,
    International Journal of Hydrogen Energy 42 (2017) 15256-12561 ( abstract )
  376. Lin Si, Chunmei Tang,
    The reversible hydrogen storage abilities of metal Na (Li, K, Ca, Mg, Sc, Ti, Y) decorated all-boron cage B28,
    International Journal of Hydrogen Energy 42 (2017) 16611-16619 ( abstract )
  377. Shuangjing Chen, Xin Chen, Hui Zhang,
    Nanoscale size effect of octahedral nickel catalyst towards ammonia decomposition reaction,
    International Journal of Hydrogen Energy 42 (2017) 17122-17128 ( abstract )
  378. Bin Song, Xiayan Zhang, Pimo He, Gaoling Zhao, Gaorong Han,
    Design of cluster structure units with large surface areas for high-capacity hydrogen storage: In the case of Si12C12H24,
    International Journal of Hydrogen Energy 42 (2017) 20003-20015 ( abstract )
  379. Haishen Huang, Bo Wu, Qinxiang Gao, Ping Li, Xiude Yang,
    Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1–12) clusters,
    International Journal of Hydrogen Energy 42 (2017) 21086-21095 ( abstract )
  380. Hussein Rostami, Tahereh Abdollahi, Parisa Mehdipour, Abbas Ali Rostami, Davood Farmanzadeh,
    Effect of Ni addition on electrocatalytic activity of PdCu catalysts for ethanol electrooxidation: An experimental and theoretical study,
    International Journal of Hydrogen Energy 42 (2017) 24713-24725 ( abstract )
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    Catalytic effect of nickel phthalocyanine on hydrogen storage properties of magnesium hydride: Experimental and first-principles studies,
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    Ti-decorated C120 nanotorus: A new molecular structure for hydrogen storage,
    International Journal of Hydrogen Energy 42 (2017) 30237-30241 ( abstract )
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    Hydrogen storage on lithium decorated zeolite templated carbon, DFT study,
    International Journal of Hydrogen Energy 42 (2017) 30704-30717 ( abstract )
  384. Peng Jin, Le Yang, Chang Liu, Qinghua Hou, Lanlan Li,
    Computational prediction of the endohedral metalloborofullerenes Tin@B40 (n = 1, 2),
    Theoretical Chemistry Accounts 136 (2017) 56 ( abstract )
  385. Yuhua Chi, Lianming Zhao, Houyu Zhu, Wenyue Guo,
    Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigation,
    Theoretical Chemistry Accounts 136 (2017) 111 ( abstract )
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    Theoretical Chemistry Accounts 136 (2017) 130 ( abstract )
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    Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study,
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    Emission behavior of a symmetrical sexthiophene,
    Molecular Crystals and Liquid Crystals 644 (2017) 240-248 ( abstract )
  389. Xiaochuan Li, Anqi Li, Wenjuan Jiang & Young-A Son,
    Optical properties of triphenylamine decorated with naphthalimide,
    Molecular Crystals and Liquid Crystals 645 (2017) 1-9 ( abstract )
  390. Xiaochuan Li, Huahua Fan, Kyo-Sun Ku & Young-A Son,
    Photochromic behavior of triangle trithiophene with π-extension at the bridge unit,
    Molecular Crystals and Liquid Crystals 654 (2017) 115-122 ( abstract )
  391. Xiaochuan Li, Yujie Han, Myeongjin Kim & Young-A Son,
    Photochromic behavior of 2,3-bis(2,5-dimethylthiophene-3-yl)thiophene-5-carbaldehyde oxime,
    Molecular Crystals and Liquid Crystals 654 (2017) 123-130 ( abstract )
  392. Xiaochuan Li, SaiSai Sun, Ick Jin Kim & Young-A Son,
    Emission behavior of perimidine attached BODIPY and its response to acid/base,
    Molecular Crystals and Liquid Crystals 654 (2017) 131-138 ( abstract )
  393. >Xiaochuan Li, Yujie Han, Myeongjin Kim & Young-A Son,
    Significant emission red-shift of BODIPY derivatives with strong electron-acceptor attached,
    Molecular Crystals and Liquid Crystals 654 (2017) 139-145 ( abstract )
  394. Jamelah S. Al-Otaibi, Paul Teesdale Spittle, Tarek M. El Gogary,
    Interaction of anthraquinone anti-cancer drugs with DNA:Experimental and computational quantum chemical study,
    Journal of Molecular Structure 1127 (2017) 751-760 ( abstract )
  395. Wojciech Tomczyk, Monika Marzec, Ewa Juszynska-Galazka, Dorota Weglowska,
    Mesomorphic and physicochemical properties of liquid crystal mixture composed of chiral molecules with perfluorinated terminal chains,
    Journal of Molecular Structure 1130 (2017) 503-510 ( abstract )
  396. Jamelah S. Al-Otaibi, Tarek M. EL Gogary,
    Synthesis of novel anthraquinones: Molecular structure, molecular chemical reactivity descriptors and interactions with DNA as antibiotic and anti-cancer drugs,
    Journal of Molecular Structure 1130 (2017) 799-809 ( abstract )
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    3-Substituted-7-(diethylamino)coumarins as molecular scaffolds for the bottom-up self-assembly of solids with extensive π-stacking,
    Journal of Molecular Structure 1130 (2017) 914-921 ( abstract )
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    Three oxime ether derivatives: Synthesis, crystallographic study, electronic structure and molecular electrostatic potential calculation,
    Journal of Molecular Structure 1137 (2017) 615-625 ( abstract )
  399. Reza Gholizade, Yujun Wang, Yang−Xin Yu,
    Molecular dynamics simulations of stability at the early stages of silica materials preparation,
    Journal of Molecular Structure 1138 (2017) 198-207 ( abstract )
  400. Reda A. Ammar, Abdel-Nasser M.A. Alaghaz, Mohamed E. Zayed, Lamia A. Al-Bedair,
    Synthesis, spectroscopic, molecular structure, antioxidant, antimicrobial and antitumor behavior of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of O2N type tridentate chromone-2-carboxaldehyde Schiff's base ligand,
    Journal of Molecular Structure 1141 (2017) 368-381 ( abstract )
  401. M. Mozaffari Majd, H. A. Dabbagh, H. Farrokhpour, A. Najafi Chermahini,
    Theoretical study on the adsorption and relative stability of conformers of l-ascorbic acid on γ- alumina (100) surface,
    Journal of Molecular Structure 1147 (2017) 185-191 ( abstract )
  402. Pei-Ying Huo, Xiu-Rong Zhang, Zhi-Cheng Yu, Kun Gao,
    DFT study of NO and H2O co-adsorption on CumCon(m+n=2~7) clusters,
    Journal of Molecular Structure 1148 (2017) 486-495 ( abstract )
  403. Hassane Lgaz, Rachid Salghi, Shehdeh Jodeh, Belkheir Hammouti,
    Effect of clozapine on inhibition of mild steel corrosion in 1.0 M HCl medium,
    Journal of Molecular Liquids 225 (2017) 271-280 ( abstract )
  404. Y.Q. Jiang, D.D. Wen, P. Peng,
    A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag,
    Journal of Molecular Liquids 230 (2017) 271-279 ( abstract )
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    Insights into corrosion inhibition behavior of three chalcone derivatives for mild steel in hydrochloric acid solution,
    Journal of Molecular Liquids 238 (2017) 71-83 ( abstract )
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    Effect of task specific thiocyanate based ionic liquids on relative volatility of cyclohexane and benzene azeotropic mixture,
    Journal of Molecular Liquids 238 (2017) 208-214 ( abstract )
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    Correlated experimental and theoretical study on inhibition behavior of novel quinoline derivatives for the corrosion of mild steel in hydrochloric acid solution,
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    Keto-enol heterocycles as new compounds of corrosion inhibitors for carbon steel in 1 M HCl: Weight loss, electrochemical and quantum chemical investigation,
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    Structure determination from X-ray powder diffraction, DFT calculation, and Hirshfeld surface analysis of two fused bicyclic and tricyclic compounds,
    Powder Diffraction 32 (2017) 86-92 ( abstract )
  410. Irfan Ahmad, Abdullah Al-sehemi, Aijaz Rasool Chaudhry, Shabbir Muhammad,
    First principles study of the n-channel thiophene based heterocyclic chalcones,
    Optik 138 (2017) 349-358 ( abstract )
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    Effect of the electronic state of Ti on M-doped TiO2 nanoparticles (M=Zn, Ga or Ge) with high photocatalytic activities: A experimental and DFT molecular study,
    Materials Science in Semiconductor Processing 58 (2017) 8-14 ( abstract )
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    A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation,
    Physics Letters A 381 (2017) 873-878 ( abstract )
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    Negative differential resistance and switch behavior of T-BxNy (x, y = 5, 6, 11) molecular junctions,
    Physics Letters A 381 (2017) 1493-1497 ( abstract )
  414. Hong Li, Xiang Xiao, Jun Tie, Jing Lu,
    Half metallicity in bare BC2N nanoribbons with zigzag edges,
    Physics Letters A 381 (2017) 1820-1824 ( abstract )
  415. Simon T. Thompson, H. Henry Lamb, Bernard Delley, Stefan Franzen,
    Vibrational spectroscopy of the double complex salt Pd(NH3)4(ReO4)2, a bimetallic catalyst precursor,
    Spectrochimica Acta Part A 173 (2017) 618-624 ( abstract )
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    Function of -CN group in organic sensitizers: The first principle study,
    Spectrochimica Acta Part A 179 (2017) 227-232 ( abstract )
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    Research on the Terahertz Absorption Spectra of Histidine Enantiomer (L) and its Racemic Compound (DL),
    Applied Spectroscopy 71 (2017) 194-202 ( abstract )
  418. Jorge O. Ona-Ruales and Yosadara Ruiz-Morales,
    Prediction of the Ultraviolet–Visible Absorption Spectra of Polycyclic Aromatic Hydrocarbons (Dibenzo and Naphtho) Derivatives of Fluoranthene,
    Applied Spectroscopy 71 (2017) 1134-1147 ( abstract )
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    Theoretical design of push-pull porphyrin dyes with π-bridge modification for dye-sensitized solar cells,
    Journal of Photochemistry and Photobiology A: Chemistry 332 (2017) 232-240 ( abstract )
  420. Ian Dance,
    New insights into the reaction capabilities of His195 adjacent to the active site of nitrogenase,
    Journal of Inorganic Biochemistry 169 (2017) 32-43 ( abstract )
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    Synthesis, crystal structure and thermodynamic properties of 3-(3,5-dimethylpyrazol-1-yl)-6-(benzylmethylene) hydrazone-s-tetrazine,
    The Journal of Chemical Thermodynamics 104 (2017) 67-72 ( abstract )
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    Measurement and correlation of solubility of ciclesonide in seven pure organic solvents,
    The Journal of Chemical Thermodynamics 105 (2017) 133-141 ( abstract )
  423. Vladimir A. Basiuk & Arturo Andrade-Salas,
    Noncovalent interactions of nucleic acid bases with fullerene C60 and short carbon nanotube models: a dispersion-corrected DFT study,
    Molecular Simulation 43 (2017) 205-212 ( abstract )
  424. Katie W. Corum, Xu Huang, J. W. Bennett & S. E. Mason,
    Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite,
    Molecular Simulation 43 (2017) 406-419 ( abstract )
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    Effect of Si/Al ratio on tetralin adsorption on Y zeolite: a DFT study,
    Molecular Simulation 43 (2017) 945-952 ( abstract )
  426. Kui Ren, Jun Long, Qiang Ren, Yongxiang Li & Zhenyu Dai,
    A multi-scale computational study on the mechanism of protonation of isobutene and 2-butene over HY zeolite,
    Molecular Simulation 43 (2017) 1348-1355 ( abstract )
  427. Ajoy K. Banerjee & William J. Vera,
    Synthesis of New Substituted Kynurenic Acids,
    Organic Preparations and Procedures International 49 (2017) 53-58 ( abstract )
  428. Yanfang Geng et al.,
    Specific distribution of orientated C70-fullerene triggered by solvent-tuned macrocycle adlayer,
    Nano Research 10 (2017) 991-1000 ( abstract )
  429. Rui Gao, Hao Zhang, Dongpeng Yan,
    Iron diselenide nanoplatelets: Stable and efficient water-electrolysis catalysts,
    Nano Energy 31 (2017) 90-95 ( abstract )
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    Systematic study on structural and electronic properties of diamine/triamine functionalized graphene networks for supercapacitor application,
    Nano Energy 31 (2017) 183-193 ( abstract )
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    Energy 120 (2017) 698-704 ( abstract )
  432. Lei Liu, Jing Jin, Fengxiao Hou, Shengjuan Li, Chang-Ha Lee,
    Catalytic effects of calcium and potassium on a curved char surface in fuel reburning: A first-principles study on the adsorption of nitric oxide on single-wall carbon nanotubes with metal decoration,
    Energy 125 (2017) 459-469 ( abstract )
  433. Riguang Zhang, Xiaobin Hao, Tian Duan, Baojun Wang,
    Adsorption and activation of CO and H2, the corresponding equilibrium phase diagrams under different temperature and partial pressures over Cu(100) surface: Insights into the effects of coverage and solvent effect,
    Fuel Processing Technology 156 (2017) 253-264 ( abstract )
  434. Jianbo Hu, Yang Liu, Jing Liu, Chenkai Gu,
    Effects of water vapor and trace gas impurities in flue gas on CO2 capture in zeolitic imidazolate frameworks: The significant role of functional groups,
    Fuel 200 (2017) 244-251 ( abstract )
  435. Zhan Yu, Xuan Meng, Naiwang Liu, Li Shi,
    A novel disposal approach of deactivated resin catalyst for methyl tert-butyl ether synthesis: Preparation of low-cost activated carbons with remarkable performance on dibenzothiophene adsorption,
    Fuel 207 (2017) 47-55 ( abstract )
  436. Hailong Li, Shihao Feng, Yang Liu, and Kaimin Shih,
    Binding of Mercury Species and Typical Flue Gas Components on ZnS(110),
    Energy & Fuels 31 (2017) 5355-5362 ( abstract )
  437. Haoyang Sun et al.,
    Competitive Adsorption of CO2 over N2 in Asphaltene Slit Nanopores Studied by Molecular Simulation,
    Energy & Fuels 31 (2017) 13979–13984 ( abstract )
  438. Satoshi Honda, Kaoru Adachi, Takuya Yamamoto, and Yasuyuki Tezuka,
    A Twisting Ring Polymer: Synthesis and Thermally Induced Chiroptical Responses of a Cyclic Poly(tetrahydrofuran) Having Axially Chiral Units,
    Macromolecules 50 (2017) 5323-5331 ( abstract )
  439. Rui Zhang, Zhengjie Feng, and Hongbing Ji,
    Measurement and Correlation of Solubility of Two Isomers of Cyanopyridine in Eight Pure Solvents from 268.15 K to 318.15 K,
    Journal of Chemical and Engineering Data 62 (2017) 3241-3251 ( abstract )
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    Chemical modification and structural rearrangements of polyketone-based polymer membrane,
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  441. Tomas Koubsky, Jaroslava Fojtikova, Ladislav Kalvoda,
    Radical degradation stability of ether linkage in N,N,N',N'-tetraoctyldiglycolamide and related organic extractants: A density functional study,
    Progress in Nuclear Energy 94 (2017) 208-215 ( abstract )
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    Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (II) consideration of the Pt effect on oxide composition,
    Journal of Nuclear Science and Technology 54 (2017) 312-321 ( abstract )
  443. A.N. Zinoviev, K. Nordlund,
    Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data,
    Nuclear Instruments and Methods in Physics Research B 406 (2017) 511-517 ( abstract )
  444. Jun Chen, Daqiao Meng & Jiguang Du,
    Stability and local reactivity of Pd-Au nanoclusters,
    Molecular Physics 115 (2017) 1475-1479 ( abstract )
  445. Vladimir A. Basiuk & Elena V. Basiuk,
    Complexation of free-base and 3d transition metal(II) phthalocyanines with fullerene C60: A dispersion-corrected DFT study,
    Fullerenes, Nanotubes and Carbon Nanostructures 25 (2017) 410-416 ( abstract )
  446. Hong Li, Xiang Xiao, Jun Tie, Jing Lu,
    Electronic and magnetic properties of bare armchair BC2N nanoribbons,
    Journal of Magnetism and Magnetic Materials 426 (2017) 641-645 ( abstract )
  447. Shengping Li, Jimiao Jiang,
    Adsorption behavior analyses of several small gas molecules onto Rh-doped single-walled carbon nanotubes,
    Applied Physics A 123 (2017) 669 ( abstract )
  448. Keyumars Hassanzadeh, Keivan Akhtari, Bahareh Fakhraei, Ghazal Akhtari, Halaleh Hassanzadeh,
    Silicon carbide (SiC) nanotubes as potential sensors for organophosphate molecules,
    Current Applied Physics 17 (2017) 793-800 ( abstract )
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    Two-dimensional porous polyphthalocyanine (PPc) as an efficient gas-separation membrane for ammonia synthesis,
    Current Applied Physics 17 (2017) 1765-1770 ( abstract )
  450. Shudan Zheng, You Han, Jinli Zhang, Wei Li,
    Determination and correlation of solubility of linezolid form II in different pure and binary solvents,
    Fluid Phase Equilibria 432 (2017) 18-27 ( abstract )
  451. Wei-Lu Ding, Yi-Ming Cui, Li-Na Yang, Quan-Song Li, Ze-Sheng Li,
    Rational design of near-infrared Zn-porphyrin dye utilized in co-sensitized solar cell toward high efficiency,
    Dyes and Pigments 136 (2017) 450-457 ( abstract )
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    Anchoring number-performance relationship of zinc-porphyrin sensitizers for dye-sensitized solar cells: A combined experimental and theoretical study,
    Dyes and Pigments 136 (2017) 697-706 ( abstract )
  453. Kadali Chaitanya, B. Mark Heron, Xue-Hai Ju,
    Influence of a local electric field on the light harvesting efficiency of a cyclopentadithiophene-bridged D-A-π-A indoline dye on pure and N-doped TiO2 surfaces,
    Dyes and Pigments 141 (2017) 501-511 ( abstract )
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    Bis-triazolylated-1,4-dihydropyridine - Highly selective hydrophilic fluorescent probe for detection of Fe3+,
    Dyes and Pigments 147 (2017) 420-428 ( abstract )
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    Ab initio study of the trimethylaluminum atomic layer deposition process on carbon nanotubes—An alternative initial step,
    Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 35 (2017) 01B113 ( abstract )
  456. KeJing Li, JinQian Ye, Juan Zhang, XiYuan Wang, QingYi Shao,
    The stability and electronic structures of Si/O/Al/P atom doped (5,0)boron nitrogen nanotubes with Stone-Wales defects: Density functional theory studies,
    Physica E: Low-dimensional Systems and Nanostructures 87 (2017) 112-117 ( abstract )
  457. Qingxiao Zhou, Yongliang Yong, Weiwei Ju, Xiangying Su, Xiaohong Li,
    DFT study of the electronic structure and magnetism of defective graphene decorated with hydrogen-adatom,
    Physica E: Low-dimensional Systems and Nanostructures 91 (2017) 65-71 ( abstract )
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    Simple and rapid mercury ion selective electrode based on 1-undecanethiol assembled Au substrate and its recognition mechanism,
    Materials Science and Engineering: C 72 (2017) 26-33 ( abstract )
  459. Wen Yu, Xiao Wang, Chuanguo Li, Lixia Xiao,
    Interface of ZnS single sheet and substrates: a first-principles study,
    Surface and Interface Analysis 49 (2017) 615-619 ( abstract )
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    Peroxo Compounds of Vanadium(V) and Niobium(V) as Potent Inhibitors of Calcineurin Activity towards RII-Phosphopeptide,
    Chemistry Select 2 (2017) 5838-5848 ( abstract )
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    Positioned substituent effect on self-assembly behaviors of perylene diimide derivatives on graphite,
    Journal of Colloid and Interface Science 504 (2017) 58-67 ( abstract )
  462. Quanyu Wang, Zhuan Ji, Bo Han,
    Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride,
    Journal of Molecular Modeling 23 (2017) 83 ( abstract )
  463. Jing Zhang, Yuanyang Wang, Zhenping Zhu, MinGang Zhang,
    Electrochemical oxygen reduction mechanism on FeN2-graphene,
    Journal of Molecular Modeling 23 (2017) 170 ( abstract )
  464. Jiachen Sun et al.,
    Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations,
    Journal of Molecular Modeling 23 (2017) 248 ( abstract )
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    Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study,
    Journal of Molecular Modeling 23 (2017) 275 ( abstract )
  466. Song Yu, Jiang Bo, Li Jiahong,
    Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite,
    Journal of Molecular Modeling 23 (2017) 280 ( abstract )
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    Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands,
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    Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study,
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    cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae,
    Phytochemistry 139 (2017) 60-71 ( abstract )
  470. Hossein Farrokhpour, Mehdi Vazifeh, Alireza Najafi Chermahini,
    Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces,
    Structural Chemistry 28 (2017) 1151-1162 ( abstract )
  471. Alessio Caruso, Miriam Rossi, Christopher Gahn, Francesco Caruso,
    A structural and computational study of citrulline in biochemical reactions,
    Structural Chemistry 28 (2017) 1581-1589 ( abstract )
  472. Yongchun Tong, Yongcheng Wang, Qingyun Wang,
    Theoretical investigation for the reaction of N2O with CO catalyzed by Pt-Graphene,
    Structural Chemistry 28 (2017) 1679-1685 ( abstract )
  473. Eduardo Chavez-Colorado, Vladimir A. Basiuk,
    Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models,
    Structural Chemistry 28 (2017) 1765-1773 ( abstract )
  474. Sudip Mandal, Shamsher Rao, Kothandaraman Ramanujam,
    Understanding the photo-electrochemistry of metal-free di and tri substituted thiophene-based organic dyes in dye-sensitized solar cells using DFT/TD-DFT studies,
    Ionics 23 (2017) 3545-3554 ( abstract )
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    Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study,
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    Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications,
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    Extending donor size in D-A-π-A organic dye for dye sensitized solar cells: Anti-aggregation and improving electron injection,
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    Understanding the corrosion inhibition of carbon steel and copper in sulphuric acid medium by amino acids using electrochemical techniques allied to molecular modelling methods,
    Corrosion Science 115 (2017) 41-55 ( abstract )
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    High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations,
    Corrosion Science 126 (2017) 286-294 ( abstract )
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    Synergistic Effect of Potassium Iodide with L-Tryptophane on the Corrosion Inhibition of Mild Steel: A Combined Electrochemical and Theoretical Study,
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    Cobalt or Nickel Doped SiC Nanocages as Efficient Electrocatalyst for Oxygen Reduction Reaction: A Computational Prediction,
    Journal of the Electrochemical Society 164 (2017) F616-F619 ( abstract )
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    First-Principle Calculation of Volta Potential of Intermetallic Particles in Aluminum Alloys and Practical Implications,
    Journal of the Electrochemical Society 164 (2017) C465-C473 ( abstract )
  483. Jing Zhang, Yan Wang, Yuanyang Wang and Mingang Zhang,
    Catalytic Activity for Oxygen Reduction Reaction on CoN2 Embedded Graphene: A Density Functional Theory Study,
    Journal of the Electrochemical Society 164 (2017) F1122-F1129 ( abstract )
  484. Hiroaki Konishi, Taketoshi Minato, Takeshi Abe and Zempachi Ogumi,
    Electrochemical Performance of a Bismuth Fluoride Electrode in a Reserve-Type Fluoride Shuttle Battery,
    Journal of the Electrochemical Society 164 (2017) A3702-A3708 ( abstract )
  485. Fanghua Sun, Xin Chen,
    Oxygen reduction reaction on Ni3(HITP)2: A catalytic site that leads to high activity,
    Electrochemistry Communications 82 (2017) 89-92 ( abstract )
  486. Daili Peng, Jianan Zhang, Hongye Cheng, Lifang Chen, Zhiwen Qi,
    Computer-aided ionic liquid design for separation processes based on group contribution method and COSMO-SAC model,
    Chemical Engineering Science 159 (2017) 58-68 ( abstract )
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    COSMO-descriptor based computer-aided ionic liquid design for separation processes. Part I: Modified group contribution methodology for predicting surface charge density profile of ionic liquids,
    Chemical Engineering Science 162 (2017) 355-363 ( abstract )
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    Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS2 edges: A DFT study,
    Chemical Engineering Science 164 (2017) 292-306 ( abstract )
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    Three-dimensional hierarchical SnO2 dodecahedral nanocrystals with enhanced humidity sensing properties,
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    H2 sensing mechanism under different oxygen concentration on the hexagonal WO3 (001) surface: A density functional theory study,
    Sensors and Actuators B: Chemical 244 (2017) 655-663 ( abstract )
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    Enhanced ethanol sensing performance for chlorine doped nanocrystalline LaFeO3-δ powders by citric sol-gel method,
    Sensors and Actuators B: Chemical 251 (2017) 885-893 ( abstract )
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    In situ intercalation polymerization approach to polyamide-6/graphite nanoflakes for enhanced thermal conductivity,
    Composites Part B: Engineering 117 (2017) 165-173 ( abstract )
  493. Hans Grimmer, Bernard Delley,
    Comparison of experimental and theoretical results for the structure and elastic properties of moganite,
    Zeitschrift fur Kristallographie 232 (2017) 279-286 ( abstract )
  494. Paramita Chatterjee, Tanusri Dey, Sarbani Pal, Alok K. Mukherjee,
    Two mefenamic acid derivatives: structural study using powder X-ray diffraction, Hirshfeld surface and molecular electrostatic potential calculations,
    Zeitschrift fur Kristallographie 232 (2017) 385-394 ( abstract )
  495. Chunmei Tang, Tao Zheng, Xue Zhang,
    The Magnetic Transition of Tcn (n = 1, 2) Induced by the Reaction with Cl and BO2,
    Journal of Cluster Science 28 (2017) 905-915 ( abstract )
  496. Fengyi Suo, Yonghong Zhang, Shiping Huang,
    Theoretical Investigation of Electronic Properties of Undoped and Ag-Doped (CdTe)16xN Multi-cage Nanochains,
    Journal of Cluster Science 28 (2017) 1393-1405 ( abstract )
  497. Linwei Sai, Xue Wu, Xiaoming Huang, Jijun Zhao,
    Revisit of Sin (n = 21–29) Clusters by Ab Initio Global Search,
    Journal of Cluster Science 28 (2017) 1729-1737 ( abstract )
  498. Jianfei Zhang et al.,
    First-Principles Investigation of Trimetallic Clusters: GaMnLin (n = 1–12),
    Journal of Cluster Science 28 (2017) 2323-2335 ( abstract )
  499. Abhijit Dutta, Paritosh Mondal,
    Density Functional Study on Structure and Bonding Nature of CO Adsorbed Rhn+/− (n = 2–8) Clusters,
    Journal of Cluster Science 28 (2017) 2601-2622 ( abstract )
  500. B. Rekha, S. Seenithurai, R. Kodi Pandyan, S. Vinodh Kumar, Manickam Mahendran,
    High Capacity Hydrogen Storage in Li Decorated Octagraphene - A First Principles Study,
    Nano Hybrids and Composites 17 (2017) 131-139 ( abstract )
  501. Nayan Roy, Abhijit Dutta, Paritosh Mondal, Pradip C. Paul, T. Sanjoy Singh,
    Coumarin Based Fluorescent Probe for Colorimetric Detection of Fe3+ and Fluorescence Turn On-Off Response of Zn2+ and Cu2+,
    Journal of Fluorescence 27 (2017) 1307-1321 ( abstract )
  502. John F. Moxnes, Finn K. Hansen, Tomas L. Jensen, Marta L. Sele and Erik Unneberg,
    A Computational Study of Density of Some High Energy Molecules,
    Propellants, Explosives, Pyrotechnics 42 (2017) 204-212 ( abstract )
  503. Daoguo Yang et al.,
    First-principles approach to design and evaluation of graphene as methane sensors,
    Materials & Design 119 (2017) 397-405 ( abstract )
  504. Yuanyuan Jiang, Xuefang Xie, Ilyar Hamid, Chu Chen and Haiming Duan,
    Theoretical simulation of CO2 capture by an Al11Mg3- cluster,
    Materials Research Express 4 (2017) 046302 ( abstract )
  505. Hongling Cui et al.,
    The M12N12 (M=Al, Ga) clusters as potential sensors for NO, NO2 and HCN detection,
    Materials Research Express 4 (2017) 015009 ( abstract )
  506. Shansheng Yu, Leyi Li, Zhanping Lai, Jianmin Hao and Kan Zhang,
    A coupling effects of vacancy and Al (Ga, In) dopant on electronic structures of hexagonal boron nitride monolayer,
    Materials Research Express 4 (2017) 116302 ( abstract )
  507. M.V. Ryzhkov, N.I. Medvedeva, B. Delley,
    Electronic structures of endohedral fullerenes with scandium, titanium and iron atoms and metal-carbon clusters,
    Polyhedron 134 (2017) 376-384 ( abstract )
  508. Rodrigo Javier Martinez, James Farrell,
    Understanding Nitrilotris(methylenephosphonic acid) reactions with ferric hydroxide,
    Chemosphere 175 (2017) 490-496 ( abstract )
  509. Amin Ghasemi, Milad Asgarpour Khansary, Azam Marjani, Saeed Shirazian,
    Using quantum chemical modeling and calculations for evaluation of cellulose potential for estrogen micropollutants removal from water effluents,
    Chemosphere 178 (2017) 411-423 ( abstract )
  510. James Farrell,
    Tridentate arsenate complexation with ferric hydroxide and its effect on the kinetics of arsenate adsorption and desorption,
    Chemosphere 178 (2017) 1209-1214 ( abstract )
  511. Hongjian Tang et al.,
    Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury,
    Chemosphere 184 (2017) 711-719 ( abstract )
  512. Hong-ping Zhang et al.,
    Adsorption behavior of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin on pristine and doped black phosphorene: A DFT study,
    Chemosphere 185 (2017) 509-517 ( abstract )
  513. Akira Kusaba, Guanchen Li, Michael R. von Spakovsky, Yoshihiro Kangawa and Koichi Kakimoto,
    Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics,
    Materials 10 (2017) 948 ( abstract )
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    Strained graphitic carbon nitride for hydrogen purification,
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    Reactivity of dirhenium and triruthenium carbonyls toward a biphosphole ligand: M–M, P–P and C–H bonds cleavage,
    Journal of Organometallic Chemistry 834 (2017) 40-46 ( abstract )
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    Thermodynamic analysis of (0001) and (000-1) GaN metalorganic vapor phase epitaxy,
    Japanese Journal of Applied Physics 56 (2017) 070304 ( abstract )
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    The Kinetic Model of Simultaneous Catalytic Hydrolysis of Carbon Disulfide and Carbonyl Sulfide over Modified Walnut Shell Biochar,
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    Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces,
    Bulletin of the Chemical Society of Japan 90 (2017) 500-505 ( abstract )
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    Parameterization of Reactive Force Field for Iron–Water System,
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    AlN/BP Heterostructure Photocatalyst for Water Splitting,
    IEEE Electron Device Letters 38 (2017) 145-148 ( abstract )
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    First-Principles Study of Nitric Oxide Sensor Based on Blue Phosphorus Monolayer,
    IEEE Electron Device Letters 38 (2017) 1139-1142 ( abstract )
  522. Hanyan Xiao, Xiaoxing Zhang, Xiongxiong Hu, and Qingdai Zhu,
    Experimental and simulation analysis on by-products of treatment of SF6 using dielectric barrier discharge,
    IEEE Transactions on Dielectrics and Electrical Insulation 24 (2017) 1617-1624 ( abstract )
  523. Song Xiao et al.,
    The influence of Cu, Al and Fe free metal particles on the insulating performance of SF6 in C-GIS,
    IEEE Transactions on Dielectrics and Electrical Insulation 24 (2017) 2299-2305 ( abstract )
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    Denitrification in an integrated bioelectro-photocatalytic system,
    Water Research 109 (2017) 88-93 ( abstract )
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    Catalytic effect of cobalt on microwave synthesis of β-SiC powder,
    Powder Technology 317 (2017) 209-215 ( abstract )
  526. Nosrat Madadi Mahani,
    A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery,
    Physical Chemistry Research 5 (2017) 367-375 ( abstract )
  527. Bingyi Song et al.,
    Ab Initio Molecular Dynamics Studies of PbmSbn (m + n ≤ 9) Alloy Clusters,
    Metallurgical and Materials Transactions A 48 (2017) 4905-4913 ( abstract )
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    Precipitation of spherical boehmite from concentrated sodium aluminate solution by adding gibbsite as seed,
    International Journal of Minerals, Metallurgy, and Materials 24 (2017) 954-963 ( abstract )
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    DFT study of the carbonation on mineral aerosol surface models of olivine: effect of water,
    Environmental Earth Sciences 76 (2017) 732 ( abstract )
  530. Emildo Marcano, Jose Gregorio Cisneros, Johana Alayon and Juan Murgich,
    Physisorption of amino acids on TiO2: Changes in the nonlinear optical properties,
    Journal of Computational Methods in Sciences and Engineering 17 (2017) 127-137 ( abstract )
  531. Ivan Machin, Claudio Olivera-Fuentes,
    Interpretation and correlation of acentric factors in terms of molecular energies,
    Journal of Computational Methods in Sciences and Engineering 17 (2017) 161-175 ( abstract )
  532. B. Zhang et al.,
    First-principles investigation on stability and mobility of hydrogen in α-Al2O3(0001)/α-Cr2O3(0001) interface,
    Fusion Engineering and Design 125 (2017) 577-581 ( abstract )
  533. Wenqiang Ma, Cuiyu Jing,
    First-principles study on hydrogen storage in Al-, Ca-, Mn-doped MgNi clusters,
    International Journal of Modern Physics B 31 (2017) 1730002 ( abstract )
  534. Yafei Zhang, Xinlu Cheng,
    First-principles study of Li decorated coronene graphene,
    International Journal of Modern Physics B 31 (2017) 1750216 ( abstract )
  535. Min Ji, Xinlu Cheng, Weidong Wu,
    Al-doped graphene as an effective adsorber for some toxic derivatives of aromatic hydrocarbons,
    Journal of Theoretical and Computational Chemistry 16 (2017) 1750004 ( abstract )
  536. Tong Li, Kun Wang, Jian-Guo Zhang,
    Theoretical study of the structure and dehydrogenation mechanism of sodium hydrazinidoborane,
    Journal of Theoretical and Computational Chemistry 16 (2017) 1750020 ( abstract )
  537. Xiao-Yu Gao, Wei-Hong Jiao, Zhi-Jun Zuo, Zhi-Hua Gao, Wei Huang,
    DME synthesis from methanol over hydrated γ-Al2O3(110) surface in slurry bed using continuum and atomistic models,
    Journal of Theoretical and Computational Chemistry 16 (2017) 1750029 ( abstract )
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    Insights into the mechanism for the selective catalytic reduction of NOx with NH3 on (MnO)2+/ZSM-5: A DFT study,
    Journal of Theoretical and Computational Chemistry 16 (2017) 1750039 ( abstract )
  539. Ping He et al.,
    Density functional study of elemental mercury adsorption on X (X=Mn, Si, Ti, Al, and Zn)-doped CuO (110) surface,
    Surface Review and Letters 24 (2017) 1750119 ( abstract )
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    Methanol molecule adsorption on small platinum-doped gold clusters,
    Gold Bulletin 50 (2017) 217-224 ( abstract )
  541. Zheng Qu, Ying Li, Shouying Huang, Pengzhen Chen, Xinbin Ma,
    Clarification of copper species over Cu-SAPO-34 catalyst by DRIFTS and DFT study of CO adsorption,
    Science China Chemistry 60 (2017) 912-919 ( abstract )
  542. Gao Yi-Fen, Zhuang Gui-Lin, Bai Jia-Qi, Zhong Xing, Wang Jian-Guo,
    Temperature-Dependent Conductivity, Luminescence and Theoretical Calculations of a Novel Zn (II)-Based Metal-Organic Framework,
    Acta Physico-Chimica Sinica 33 (2017) 242-248 ( abstract )
  543. Alireza Najafi Chermahini and Abbas Teimouri,
    Interaction of Lactic Acid and Silicon-doped Single-walled Carbon Nanotubes: A Density Functional Theory Study,
    Journal of the Chinese Chemical Society 64 (2017) 250-260 ( abstract )
  544. Chun-sheng Zhou, Huan Shan, Bin Li, and Ai-di Zhao,
    Imaging Molecular Orbitals of Single Picene Molecules Adsorbed on Cu(111) Surface: a Combined Experimental and Theoretical Study,
    Chinese Journal of Chemical Physics 30 (2017) 29-35 ( abstract )
  545. Li-ya Lu, Ying-jie Zhang, Jie-jie Chen, and Zhong-hua Tong,
    Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans: a Quantitative Structure-Activity Relationship Study,
    Chinese Journal of Chemical Physics 30 (2017) 423-428 ( abstract )
  546. Qiu Song-Shan, Jiang Cui-Cui, Huang Yao, Zhou Ru-Jin,
    Theoretical Investigation on the Relationship between the Structures and Antioxidant Activities of Myricetin and Dihydromyricetin,
    Chinese Journal of Structural Chemistry 36 (2017) 416-422 ( abstract )
  547. Zhang Fulan, Huang Huisheng,
    Theoretical Study on the Reaction Mechanism of 2-Methoxybenzaldehyde,4-Bromo-indanone,Malononitrile and Ammonium Acetate One-pot to Form 6-(2-Methoxyphenyl)-2-amino-6-bromo-5H-indeno[1,2-b]pyridine-3-carbonitrile,
    Chinese Journal of Structural Chemistry 36 (2017) 1685-1696 ( abstract )
  548. Shi Wei, Ni Zhe-Ming, Xia Sheng-Jie, Su Wei-Ke,
    Theoretical Study on the Adsorption and Hydrogenation Mechanism of 2-Methylthiophene over the Pt(111) Catalyst,
    Chinese Journal of Structural Chemistry 36 (2017) 1961-1974 ( abstract )
  549. Yafei Zhang, Xinlu Cheng,
    Hydrogen Storage on Li Coated BC3 Honeycomb Sheet,
    Chinese Journal of Chemistry 35 (2017) 1329-1332 ( abstract )
  550. Xiangdong Li, Minqing Zhang, Jinli Zhang, Wenpeng Li, Wei Li,
    Measurement and correlation of solubility of trimethylolethane in different pure solvents and binary mixtures,
    Chinese Journal of Chemical Engineering 25 (2017) 1473-1480 ( abstract )
  551. Lu Xiao, Wei Chu, Wenjing Sun, Ying Xue, Chengfa Jiang,
    Enhancement of hydrogen sorption on metal(Ni, Rh, Pd) functionalized carbon nanotubes: a DFT study,
    Chemical Research in Chinese Universities 33 (2017) 422-429 ( abstract )
  552. J.H. Pacheco-Sanchez, I.P. Zaragoza-Rivera and A. Bravo-Ortega,
    Interaction of small carbon molecules and zinc dichloride: DFT study,
    Revista Mexicana de Fısica 63 (2017) 97-110 ( abstract )
  553. Zhenqing Yang, Juan Li, Yun Liu, Wansong Zhang,
    Design of “push-pull” p-type quinoid-based organic dyes with near-IR absorption: A density function theory study,
    Journal of the Korean Physical Society 70 (2017) 758-764 ( abstract )
  554. Hyunwoo Ha, Kihyun Shin, Hyun You Kim,
    Density Functional Theory Studies of Oxygen Affinity of Small Au Nanoparticles,
    Korean Journal of Materials Research 27 (2017) 229-235 ( abstract )
  555. Ye Jiang et al.,
    Poisoning effect of CaO on CeO2/TiO2 catalysts for selective catalytic reduction of NO with NH3,
    Korean Journal of Chemical Engineering 34 (2017) 1874-1881 ( abstract )
  556. Xiaopeng Zhang et al.,
    Mechanism of Ce promoting SO2 resistance of MnOx/γ-Al2O3: An experimental and DFT study,
    Korean Journal of Chemical Engineering 34 (2017) 2065-2071 ( abstract )
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    Experimental and theoretical analysis of element mercury adsorption on Fe3O4/Ag composites,
    Korean Journal of Chemical Engineering 34 (2017) 2861–2869 ( abstract )
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    DFT Analysis of the Adsorption of Methyl Nitrate on Al2O3 Surfaces,
    Bulletin of the Korean Chemical Society 38 (2017) 625-631 ( abstract )
  559. Davood Farmanzadeh and Leila Tabari,
    Glycyrrhizic acid and its salts as antioxidant; A computational investigation,
    Journal of the Indian Chemical Society 94 (2017) 261-267 ( abstract )
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    Novel Natural Based Diazepines as Effective Corrosion Inhibitors for Carbon Steel in HCl Solution: Experimental, Theoretical and Monte Carlo Simulations,
    Transactions of the Indian Institute of Metals 70 (2017) 2319-2333 ( abstract )
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    Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal,
    Chemistry Central Journal 11 (2017) 125 ( abstract )
  562. Raiza Hernandez-Bravo ,
    Study of dolomite surface stability by DFT approach considering defects,
    Journal of Porous Media 20 (2017) 1031-1041 ( abstract )
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    The Ground State Structures and Magnetic Properties of ZrnNi (n=1-9) Clusters from First Principles Calculation,
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  564. T. Chenaf, B. Zegnini and A. Benghia,
    Diagnostic of the Decomposition of Sulphur Hexafluoride (SF6) in Gas-Insulated Equipment, Due to Partial Discharges, Using Hollow Carbon Nanotubes,
    Acta Physica Polonica A 132 (2017) 1176-1180 ( abstract )
  565. Chunjian Tan, Qun Yang, Huaiyu Ye, Xianping Chen, G. Q. Zhang,
    An AlAs/germanene heterostructure with outstanding tunability of electronic properties,
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  566. Hu Xinglei,
    Experiment and Mechanism Study on the Effect of Coal Ash on the Capture of Alkali Metals in Zhundong Coal,
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    Computer simulation of structuring in aqueous L-cysteine–silver-nitrate solutions under the action of initiating salt,
    Colloid Journal 79 (2017) 577-587 ( abstract )
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    Calculations of interaction energy between certain components of large multimolecular complexes,
    Russian Chemical Bulletin 66 (2017) 1419-1427 ( abstract )
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    Volatilization behaviors of molybdenum and sulfur in vacuum decomposition of molybdenite concentrate,
    Journal of Central South University 24 (2017) 2542–2549 ( abstract )
  570. Renqing Lu, Jin Lin, Xin Zhao,
    Theoretical study on interactions between ionic liquid and chitin/chitosan/cellulose,
    Journal of the Chilean Chemical Society 62 (2017) 3668-3676 ( abstract )
  571. Y. El aoufir et al.,
    Triazole derivative as new and effective corrosion inhibitor for carbon steel in hydrochloric acid: Electrochemical and quantum chemical studies,
    Moroccan Journal of Chemistry 5 (2017) 545-559 ( abstract )
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    First principles study of tunable band gap in bi layer Graphene (BLG),
    Materials Today : Proceedings 4 (2017) 7586-7591 ( abstract )
  573. Michihisa Koyama, Takayoshi Ishimoto,
    Theoretical Aspects of Gold Nanocatalyst for Ethanol and Glucose Oxidation,
    In: Nanomaterials for Direct Alcohol Fuel Cell (2017) 145-175 ( abstract )
  574. Yakun Qu, Jun Long, Han Zhou,
    On the Chain Initiation Mechanism in the High Temperature Oxidation Process of C8 Alkane,
    In: Advances in Engineering Research (2017) 126-135 ( abstract )
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    Growth Pattern and Size-Dependent Properties of Lead Chalcogenide Nanoclusters,
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    9 – Graphene-based materials and their potential applications: A theoretical study,
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    The effects of temperature and humidity on the optical properties of PMMA: A hybrid first principle calculation and molecular dynamic simulation,
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