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DMol3 Scientific References - 2017

  1. 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 )
  2. 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 )
  3. 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 )
  4. 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 )
  5. Hyunsoo Lee et al.,
    Extremely high electrical conductance of microporous 3D graphene-like zeolite-templated carbon framework,
    Scientific Reports 7 (2017) 11460 ( abstract )
  6. 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 )
  7. Henri Pauna et al.,
    Evolution of lithium clusters to superatomic Li3O+,
    Applied Physics Letters 111 (2017) 103901 ( abstract )
  8. 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 )
  9. 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 )
  10. N. Barbero et al.,
    Doping-induced superconductivity of ZrB2 and HfB2,
    Physical Review B 95 (2017) 094505 ( abstract )
  11. 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 )
  12. 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 )
  13. 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 )
  14. 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 )
  15. 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 )
  16. 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 )
  17. 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 )
  18. 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 )
  19. 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 )
  20. Ning Du, Huihui Yang, and Hongshan Chen,
    Covalent versus Ionic Bonding in Al–C Clusters,
    J. Phys. Chem. A 121 (2017) 4009-4018 ( abstract )
  21. 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 )
  22. 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 )
  23. 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 )
  24. 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 )
  25. 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 )
  26. 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 )
  27. 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 )
  28. 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 )
  29. 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 )
  30. 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 )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. 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 )
  36. 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 )
  37. 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 )
  38. Guang-Hua Chen et al.,
    Reaction of PC61BM Film with Potassium,
    J. Phys. Chem. C 121 (2017) 19097-19103 ( abstract )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. 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 )
  44. Taketoshi Minato et al.,
    Interface structure between tetraglyme and graphite,
    The Journal of Chemical Physics 147 (2017) 124701 ( abstract )
  45. 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 )
  46. Jiao Chen et al.,
    Interaction of oxalic acid with dimethylamine and its atmospheric implications,
    RSC Advances 7 (2017) 6374-6388 ( abstract )
  47. 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 )
  48. Xingchen Liu et al.,
    Insight into the structure and energy of Mo27SxOy clusters,
    RSC Advances 7 (2017) 9513-9520 ( abstract )
  49. 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 )
  50. Weimin Yang et al.,
    Adjusting the band structure and defects of ZnO quantum dots via tin doping,
    RSC Advances 7 (2017) 11345-11354 ( abstract )
  51. 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 )
  52. 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 )
  53. 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 )
  54. 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 )
  55. 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 )
  56. Shengqian Ma et al.,
    Modulating band gap of C4NP-h2D crystal nanoribbons and nanotubes under elastic strain,
    RSC Advances 7 (2017) 41084-41090 ( abstract )
  57. 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 )
  58. 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 )
  59. 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 )
  60. 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 )
  61. 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 )
  62. 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 )
  63. 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 )
  64. 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 )
  65. B. Cirera et al.,
    Preservation of electronic properties of double-decker complexes on metallic supports,
    Physical Chemistry Chemical Physics 19 (2017) 8282-8287 ( abstract )
  66. 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 )
  67. 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 )
  68. 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 )
  69. 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 )
  70. 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 )
  71. 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 )
  72. 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 )
  73. 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 )
  74. 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 )
  75. 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 )
  76. 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 )
  77. 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 )
  78. 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 )
  79. 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 )
  80. 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 )
  81. 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 )
  82. 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 )
  83. Rui Gao and Dongpeng Yan,
    Layered host–guest long-afterglow ultrathin nanosheets: high-efficiency phosphorescence energy transfer at 2D confined interface,
    Chemical Science 8 (2017) 590-599 ( abstract )
  84. Qi Sui et al.,
    Piezochromism and hydrochromism through electron transfer: new stories for viologen materials,
    Chemical Science 8 (2017) 2758-2768 ( abstract )
  85. Zhenxin Zhang et al.,
    The Assembly of an All-Inorganic Porous Soft Framework from Metal Oxide Molecular Nanowires,
    Chemistry - A European Journal 23 (2017) 1972-1980 ( abstract )
  86. Tristan A. Reekie et al.,
    Porphyrin Donor and Tunable Push–Pull Acceptor Conjugates—Experimental Investigation of Marcus Theory,
    Chemistry - A European Journal 23 (2017) 6357-6369 ( abstract )
  87. Minghuey Shieh et al.,
    Semiconducting Coordination Polymers Based on the Predesigned Ternary Te-Fe-Cu Carbonyl Cluster and Conjugation-Interrupted Dipyridyl Linkers,
    Chemistry - A European Journal 23 (2017) 11261-11271 ( abstract )
  88. 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 )
  89. Hongliang Dai et al.,
    On-Surface Self-Assembly of a C3-Symmetric π-Conjugated Molecule Family Studied by STM: Two-Dimensional Nanoporous Frameworks,
    Chemistry – An Asian Journal 12 (2017) 2558-2564 ( abstract )
  90. Joong-Kwon Kim et al.,
    Hierarchical Chitin Fibers with Aligned Nanofibrillar Architectures: A Nonwoven-Mat Separator for Lithium Metal Batteries,
    ACS Nano 11 (2017) 6114-6121 ( abstract )
  91. Yujie Han et al.,
    Naphthalene Diimide-Based n-Type Polymers: Efficient Rear Interlayers for High-Performance Silicon–Organic Heterojunction Solar Cells,
    ACS Nano 11 (2017) 7215-7222 ( abstract )
  92. Yue Lu et al.,
    Modifying Surface Chemistry of Metal Oxides for Boosting Dissolution Kinetics in Water by Liquid Cell Electron Microscopy,
    ACS Nano 11 (2017) 8018-8025 ( abstract )
  93. Tingqiang Yang et al.,
    Investigation on the Transformation of Absorbed Oxygen at ZnO {10-10} Surface Based on a Novel Thermal Pulse Method and Density Functional Theory Simulation,
    ACS Sensors 2 (2017) 1051-1059 ( abstract )
  94. Qiao Sun et al.,
    Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers,
    Nanoscale 9 (2017) 19-24 ( abstract )
  95. Jing Xu et al.,
    An STM/STS study of site-selective adsorption of C70 molecules onto arc-shaped BODIPY molecular-networks,
    Nanoscale 9 (2017) 2579-2584 ( abstract )
  96. Jeong-Hwan Kim, Haruki Eguchi and Yoshihiro Ishikawa,
    Anticancer luminescent gold quantum clusters for in situ cancer-selective marking-imaging-targeting,
    Nanoscale 9 (2017) 9071-9082 ( abstract )
  97. Linwei Sai, Xue Wu, Nan Gao, Jijun Zhao and R. Bruce King,
    Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures,
    Nanoscale 9 (2017) 13905-13909 ( abstract )
  98. Lei Zhu et al.,
    Defective germanene as a high-efficiency helium separation membrane: a first-principles study,
    Nanotechnology 28 (2017) 135703 ( abstract )
  99. Andres Rodriguez-Galván et al.,
    In-Situ Metallization of Thermally-Treated Tobacco Mosaic Virus Using Silver Nanoparticles,
    Journal of Nanoscience and Nanotechnology 17 (2017) 4740-4747 ( abstract )
  100. 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 )
  101. 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 )
  102. Huimin Guo et al.,
    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 )
  103. 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 )
  104. 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 )
  105. Yujin Ji et al.,
    Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations,
    Journal of Materials Chemistry A 5 (2017) 1734-1741 ( abstract )
  106. Nan Zhang et al.,
    The activity origin of core–shell and alloy AgCu bimetallic nanoparticles for the oxygen reduction reaction,
    Journal of Materials Chemistry A 5 (2017) 7043-7054 ( abstract )
  107. Zhongxu Wang, Jingxiang Zhao, Qinghai Cai and Fengyu Li,
    Computational screening for high-activity MoS2 monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal,
    Journal of Materials Chemistry A 5 (2017) 9842-9851 ( abstract )
  108. Tran Van Tam et al.,
    Synthesis of B-doped graphene quantum dots as a metal-free electrocatalyst for the oxygen reduction reaction,
    Journal of Materials Chemistry A 5 (2017) 10537-10543 ( abstract )
  109. Wei-Lu Ding, Xing-Liang Peng, Zhu-Zhu Sun and Ze-Sheng Li,
    Novel bifunctional aromatic linker utilized in CdSe quantum dots-sensitized solar cells: boosting the open-circuit voltage and electron injection,
    Journal of Materials Chemistry A 5 (2017) 14319-14330 ( abstract )
  110. Qiaohong Li et al.,
    Computation-predicted, stable, and inexpensive single-atom nanocatalyst Pt@Mo2C – an important advanced material for H2 production,
    Journal of Materials Chemistry A 5 (2017) 14658-14672 ( abstract )
  111. Xuelian Xin et al.,
    Fluorescence turn-on detection of uric acid by a water-stable metal–organic nanotube with high selectivity and sensitivity,
    Journal of Materials Chemistry C 5 (2017) 601-606 ( abstract )
  112. N. Gao, G. Y. Lu, Z. Wen and Q. Jiang,
    Electronic structure of silicene: effects of the organic molecular adsorption and substrate,
    Journal of Materials Chemistry C 5 (2017) 627-633 ( abstract )
  113. Xiaoyu Fang, Xiaogang Yang and Dongpeng Yan,
    Vapor-phase π–π molecular recognition: a fast and solvent-free strategy towards the formation of co-crystalline hollow microtube with 1D optical waveguide and up-conversion emission,
    Journal of Materials Chemistry C 5 (2017) 1632-1637 ( abstract )
  114. M. M. Dong, C. He and W. X. Zhang,
    A tunable and sizable bandgap of a g-C3N4/graphene/g-C3N4 sandwich heterostructure: a van der Waals density functional study ,
    Journal of Materials Chemistry C 5 (2017) 3830-3837 ( abstract )
  115. N. Gao, Y. F. Zhu and Q. Jiang,
    Formation of arsenene p–n junctions via organic molecular adsorption,
    Journal of Materials Chemistry C 5 (2017) 7283-7290 ( abstract )
  116. Xiaogang Yang and Dongpeng Yan,
    Long-lasting phosphorescence with a tunable color in a Mn2+-doped anionic metal–organic framework,
    Journal of Materials Chemistry C 5 (2017) 7898-7903 ( abstract )
  117. Natalija van Well et al.,
    Interplay between structure and magnetism in the low-dimensional spin system: K(C8H16O4)2CuCl3.H2O,
    CrystEngComm 19 (2017) 1028-1034 ( abstract )
  118. Nancy Aguilar-Valdez et al.,
    Synthesis of steroidal molecular compasses: exploration of the controlled assembly of solid organic materials,
    CrystEngComm 19 (2017) 1771-1777 ( abstract )
  119. Yu Ma, Liya Meng, Hongzhen Li and Chaoyang Zhang,
    Enhancing intermolecular interactions and their anisotropy to build low-impact-sensitivity energetic crystals,
    CrystEngComm 19 (2017) 3145-3155 ( abstract )
  120. Qianqian Zhu et al.,
    Synthesis of crystalline molybdenum oxides based on a 1D molecular structure and their ion-exchange properties,
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  155. Yingzhe Yu, Xuanyu Sun, Minhua Zhang,
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    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,
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  164. Yan-Xiong Ran, Zhen-Yi Du, Yun-Peng Guo, Jie Feng, Wen-Ying Li,
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    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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    N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations,
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    Modeling of equilibrium conformation of Pt2Ru3 nanoparticles using the density functional theory and Monte Carlo simulations,
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  194. Liuxie Liu, Laicai Li, Quan Li, Chenghua Sun,
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    Trace iron impurities deactivate palladium supported on nitrogen-doped carbon nanotubes for nitrobenzene hydrogenation,
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    Effect of the size of Cu clusters on selectivity and activity of acetylene selective hydrogenation,
    Applied Catalysis A: General 546 (2017) 111-121 ( abstract )
  204. Ying Ma, Xiaoyong Wu, Gaoke Zhang,
    Core-shell Ag@Pt nanoparticles supported on sepiolite nanofibers for the catalytic reduction of nitrophenols in water: Enhanced catalytic performance and DFT study,
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    Nanobelt-arrayed vanadium oxide hierarchical microspheres as catalysts for selective oxidation of 5-hydroxymethylfurfural toward 2,5-diformylfuran,
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  207. Krista R. Limmer, Kristen S. Williams, Joseph P. Labukas, Jan W. Andzelm,
    First Principles Modeling of Cathodic Reaction Thermodynamics in Dilute Magnesium Alloys,
    Corrosion 73 (2017) 506-517 ( abstract )
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    Insights into water–gas shift reaction mechanisms over MoS2 and Co-MoS2 catalysts: a density functional study,
    Reaction Kinetics, Mechanisms and Catalysis 120 (2017) 833-844 ( abstract )
  209. Waldemar Studzinski, Alicja Gackowska, Maciej Przybylek, Jerzy Gaca,
    Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species,
    Environmental Science and Pollution Research 24 (2017) 8049-8061 ( abstract )
  210. Ling-Li Li, Yin-Hua Cui, Jie-Jie Chen, Han-Qing Yu,
    Roles of glutathione and L-cysteine in the biomimetic green synthesis of CdSe quantum dots,
    Frontiers of Environmental Science & Engineering 11 (2017) 7 ( abstract )
  211. Yingying Chen, James C. Baygents, and James Farrell,
    Understanding Competitive Adsorption of NTMP and Silica on Ferric Hydroxide,
    Environmental Engineering Science 34 (2017) 401-409 ( abstract )
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    The Initial Stages of NH3 and NO Adsorption On (Mo2O5)2+/HZSM-5 with Two Adjacent Unsaturated fiveFold Mo Sites in SCR Reaction: A Cluster DFT Study,
    Catalysis Letters 147 (2017) 1006-1018 ( abstract )
  213. Yangyan Gao, Zhenxing Li,
    A DFT study of the Hg0 oxidation mechanism on the V2O5-TiO2 (001) surface,
    Molecular Catalysis 433 (2017) 372-382 ( abstract )
  214. Alireza Asiaee, Kenneth M. Benjamin,
    A density functional theory based elementary reaction mechanism for early steps of Fischer-Tropsch synthesis over cobalt catalyst. 2. Microkinetic modeling of liquid-phase vs. gaseous-phase process,
    Molecular Catalysis 436 (2017) 210-217 ( abstract )
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    Density functional theory and reactive dynamics study of catalytic performance of TiO2 on CO2 desorption process with KHCO3/TiO2/Al2O3 sorbent,
    Molecular Catalysis 439 (2017) 143-154 ( abstract )
  216. Alireza Asiaee, Kenneth M. Benjamin,
    A density functional theory based elementary reaction mechanism for early steps of Fischer-Tropsch synthesis over cobalt catalyst. 1. Reaction kinetics,
    Molecular Catalysis 436 (2017) 218-227 ( abstract )
  217. Jin Zhang, Miaoqing Liu, Riguang Zhang, Baojun Wang, Zaixing Huang,
    Insight into the properties of stoichiometric, reduced and sulfurized CuO surfaces: Structure sensitivity for H2S adsorption and dissociation,
    Molecular Catalysis 438 (2017) 130-142 ( abstract )
  218. Shaobin Tang, Weihua Wu, Liangxian Liu, Junjing Gu,
    Oxygen-Molecule Adsorption and Dissociation on BCN Graphene: A First-Principles Study,
    ChemPhysChem 18 (2017) 101-110 ( abstract )
  219. Jun-Zhe Lu, Zhi-Feng Liu, Heng-Jiang Zhu, Mei Xiang,
    Novel nanostructures built from Zn12S12 cage-like clusters,
    Computational and Theoretical Chemistry 1101 (2017) 74-82 ( abstract )
  220. Sima Mohammadnejad, John L. Provis, Jannie S.J. van Deventer,
    Computational modelling of interactions between gold complexes and silicates,
    Computational and Theoretical Chemistry 1101 (2017) 113-121 ( abstract )
  221. Wenjing Sun, Jianghao Zhao, Zheng Du,
    Density-functional-theory-based study of interaction of DNA/RNA nucleobases with hydroxyl- and carboxyl-functionalized armchair (6,6)CNT,
    Computational and Theoretical Chemistry 1102 (2017) 60-68 ( abstract )
  222. Yong-Hui Zhang, Jun-Li Chen, Li-Juan Yue, Hao-Li Zhang, Feng Li,
    Tuning CO sensing properties and magnetism of MoSn2 monolayer through anchoring transition metal dopants,
    Computational and Theoretical Chemistry 1104 (2017) 12-17 ( abstract )
  223. Jun Sun, Xuefang Xie, Biaobing Cao, Haiming Duan,
    A density-functional theory study of Au13, Pt13, Au12Pt and Pt12Au clusters,
    Computational and Theoretical Chemistry 1107 (2017) 127-135 ( abstract )
  224. Sutiam Kruawan et al.,
    Ethylene insertion in the presence of new alkoxysilane electron donors for Ziegler-Natta catalyzed polyethylene,
    Computational and Theoretical Chemistry 1112 (2017) 10-19 ( abstract )
  225. Weimei Shi, Chao Lu, Shiqing Yang, Jianguo Deng,
    Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory,
    Computational and Theoretical Chemistry 1115 (2017) 169-174 ( abstract )
  226. Minhua Zhang, Xingyu Wu, Xuewei Huang, Bing Yang, Yingzhe Yu,
    DFT investigations on the conversion of acetylene to undesired vinyl acetylene during vinyl acetate synthesis,
    Computational and Theoretical Chemistry 1115 (2017) 253-260 ( abstract )
  227. Abhijit Dutta, Paritosh Mondal,
    Structural, electronic and catalytic properties of single magnesium atom doped small neutral Rhn (n = 2–8) clusters: Density functional study,
    Computational and Theoretical Chemistry 1115 (2017) 284-298 ( abstract )
  228. Li Xia Zhao, Yuh Hijikata and Stephan Irle,
    Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles,
    International Journal of Quantum Chemistry 117 (2017) e25371 ( abstract )
  229. Abul Kalam Biswas, Amitava Das, Bishwajit Ganguly,
    The influence of noncovalent interactions in metal-free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study,
    International Journal of Quantum Chemistry 117 (2017) e25415 ( abstract )
  230. Sergey V. Bondarchuk,
    Impact sensitivity of crystalline phenyl diazonium salts: A first-principles study of solid-state properties determining the phenomenon,
    International Journal of Quantum Chemistry 117 (2017) e25430 ( abstract )
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    A Large π-Extended Carbon Nanoring Based on Nanographene Units: Bottom-Up Synthesis, Photophysical Properties, and Selective Complexation with Fullerene C70,
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    The Application of a Small-Molecule-Based Ternary Memory Device in Transient Thermal-Probing Electronics,
    Advanced Materials 29 (2017) 1604162 ( abstract )
  233. Xue-Qiang Zhang, Xin-Bing Cheng, Xiang Chen, Chong Yan, Qiang Zhang,
    Fluoroethylene Carbonate Additives to Render Uniform Li Deposits in Lithium Metal Batteries,
    Advanced Functional Materials 27 (2017) 1605989 ( abstract )
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    A Highly Porous Carbon Support Rich in Graphitic-N Stabilizes Copper Nanocatalysts for Efficient Ethanol Dehydrogenation,
    ChemCatChem 9 (2017) 505-510 ( abstract )
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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,
    ChemCatChem 9 (2017) 1261-1268 ( abstract )
  236. Yoshinao Nakagawa, Dai Sekine, Naoyuki Obara, Masazumi Tamura and Keiichi Tomishige,
    Oxidative C−C Cleavage of Ketols over Vanadium–Carbon Catalysts,
    ChemCatChem 9 (2017) 3412-3419 ( abstract )
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    Optimization of the Photo-Electrochemical Performance of Mo-Doped BiVO4 Photoanode by Controlling the Metal–Oxygen Bond State on (020) Facet,
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    Unraveling the Orientation of MoS2 on TiO2 for Photocatalytic Water Splitting,
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    Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials,
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    Electrical properties of covalently functionalized graphene,
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    Materials Chemistry and Physics 186 (2017) 305-311 ( abstract )
  244. Zhi Li, Zhen Zhao,
    Structures, stability, magnetic moments and growth strategies of the FenN (n = 1–7) clusters: All-electron density functional theory calculations,
    Materials Chemistry and Physics 187 (2017) 54-59 ( abstract )
  245. M. Abdus Salam, Bawadi Abdullah,
    Catalysis mechanism of Pd-promoted γ-alumina in the thermal decomposition of methane to hydrogen: A density functional theory study,
    Materials Chemistry and Physics 188 (2017) 18-23 ( abstract )
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    Excellent performance for water purification achieved by activated porous boron nitride nanosheets,
    Materials Chemistry and Physics 196 (2017) 186-193 ( abstract )
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    Journal of Materials Science 52 (2017) 1235-1245 ( abstract )
  248. Shuangjing Chen, Xin Chen, Hui Zhang,
    Probing the activity of Ni13, Cu13, and Ni12Cu clusters towards the ammonia decomposition reaction by density functional theory,
    Journal of Materials Science 52 (2017) 3162-3168 ( abstract )
  249. Zhi Li, Zhen Zhao,
    Structure, electronic, and growth strategies of the FemNHn+ (1 ≤ m ≤ 5, 1 ≤ n ≤ 4) cation clusters,
    Journal of Materials Science 52 (2017) 3301-3308 ( abstract )
  250. Naichao Chen et al.,
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    Journal of Materials Science 52 (2017) 1381-1389 ( abstract )
  251. MingMin Zhong, Cheng Huang, Guangzhao Wang,
    Edge magnetism modulation of graphene nanoribbons via planar tetrahedral coordinated atoms embedding,
    Journal of Materials Science 52 (2017) 12307-12313 ( abstract )
  252. Ling-Yan Ai, Hui-Yan Zhao, Jing Wang, Ying Liu,
    A DFT study of hypercoordinated copper silicide nanotubes,
    Solid State Communications 253 (2017) 1-5 ( abstract )
  253. Hong Li, Xiang Xiao, Jun Tie, Jing Lu,
    Electronic and magnetic properties tuning of armchair BC2N nanoribbons by edge modification,
    Solid State Communications 257 (2017) 27-31 ( abstract )
  254. Tomohiro Miyata, Teruyasu Mizoguchi,
    Fabrication of thin TEM sample of ionic liquid for high-resolution ELNES measurements,
    Ultramicroscopy 178 (2017) 81-87 ( abstract )
  255. Huijuan Luo, Hejun Li, Qiangang Fu,
    Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group,
    Chemical Physics Letters 669 (2017) 238-244 ( abstract )
  256. Ibrahim A. Suleiman, Michael Stockenhuber, Eric M. Kennedy,
    A low energy pathway to CuCl2: A theoretical investigation,
    Chemical Physics Letters 672 (2017) 54-56 ( abstract )
  257. Yafei Zhang, Xinlu Cheng,
    First-principles study of hydrogen storage on Li12F12 nano-cage,
    Chemical Physics Letters 672 (2017) 105-111 ( abstract )
  258. W.X. Zhang, J.W. Zhao, W.H. He, L.J. Luan, C. He,
    Enhanced hydrophilic and conductive properties of blue phosphorene doped with Si atom,
    Chemical Physics Letters 675 (2017) 20-26 ( abstract )
  259. Chang Liu, Le Yang, Peng Jin, Qinghua Hou, Lanlan Li,
    Computational prediction of endohedral dimetalloborofullerenes M2@B80 (M = Sc, Y),
    Chemical Physics Letters 676 (2017) 89-94 ( abstract )
  260. Ruitao Wu, Lichang Wang,
    Alloying effect via comparative studies of ethanol dehydrogenation on Cu(1 1 1), Cu3Pd(1 1 1), and Cu3Pt(1 1 1),
    Chemical Physics Letters 678 (2017) 196-202 ( abstract )
  261. Daejin Kim, Hyein Guk, Seung-Hoon Choi, Dong Hyen Chung Benchmarking of computational approaches for fast screening of lithium ion battery electrolyte solvents,
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  262. Weiwei Xu, Chao Tang, Chongyang Chen, Youyong Li, Lai Xu,
    Design of catalysts by different substituent groups to the “cut g-C3N4” single layer,
    Chemical Physics Letters 684 (2017) 414-422 ( abstract )
  263. Qun Wang, Meng-hao Wang, Xiong Lu, Ke-feng Wang, Li-ming Fang,
    Combined effects of dopants and electric field on interactions of dopamine with graphene,
    Chemical Physics Letters 685 (2017) 385-394 ( abstract )
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    A molecular heterojunction of zinc phthalocyanine and peanut-shaped fullerene polymer: A density functional study,
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    First-principles study of SO2 sensors based on phosphorene and its isoelectronic counterparts: GeS, GeSe, SnS, SnSe,
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    Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study,
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  267. Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun,
    First-principles modeling of layer-defect of Al2O3 surface eroded by H2O and Cl,
    Journal of Physics and Chemistry of Solids 111 (2017) 129-135 ( abstract )
  268. Huiying Zhang, Yu Tian, Jingxiang Zhao, Qinghai Cai, Zhongfang Chen,
    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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  269. Jia Zhou, Xiaohong Wu,
    Alloy engineering of electronic and optical properties of tetragonal monolayer zinc chalcogenides,
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  270. Zhao Jiang, Shuyi Guo, Tao Fang,
    Theoretical investigation on the dehydrogenation mechanism of CH3OH on Cu (100) surface,
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    Evolution mechanism of interface cohesion for the coating inducing by laser cladding YSZ@Ni core-shell nanoparticles: Experimental and theoretical research,
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    Chemical Engineering Journal 308 (2017) 289-298 ( abstract )
  276. Yingju Yang, Jing Liu, Bingkai Zhang, Feng Liu,
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    Reactions of products from thermal degradation of PVC with nanoclusters of α-Fe2O3 (hematite),
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  279. Jun Ren, Panpan Hao, Wei Sun, Ruina Shi, Shusen Liu,
    Ordered mesoporous silica-carbon-supported copper catalyst as an efficient and stable catalyst for catalytic oxidative carbonylation,
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  281. Chaoting Shi, Caizhi Lv, Lan Wu, Xiandeng Hou,
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    Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage,
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    Nanoscale size effect of octahedral nickel catalyst towards ammonia decomposition reaction,
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    Design of cluster structure units with large surface areas for high-capacity hydrogen storage: In the case of Si12C12H24,
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    Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1–12) clusters,
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    Computational prediction of the endohedral metalloborofullerenes Tin@B40 (n = 1, 2),
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    Emission behavior of a symmetrical sexthiophene,
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    Optical properties of triphenylamine decorated with naphthalimide,
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  300. 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,
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    Synthesis of novel anthraquinones: Molecular structure, molecular chemical reactivity descriptors and interactions with DNA as antibiotic and anti-cancer drugs,
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    Three oxime ether derivatives: Synthesis, crystallographic study, electronic structure and molecular electrostatic potential calculation,
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    Molecular dynamics simulations of stability at the early stages of silica materials preparation,
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  306. 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,
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  308. 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,
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    Effect of clozapine on inhibition of mild steel corrosion in 1.0 M HCl medium,
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    A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag,
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    Effect of task specific thiocyanate based ionic liquids on relative volatility of cyclohexane and benzene azeotropic mixture,
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  313. Uday Das, Tanusri Dey, Paramita Chatterjee and Alok K. Mukherjee,
    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 )
  314. 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,
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    A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation,
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  317. Shi-Liang Wang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Jian-Guo Xin,
    Negative differential resistance and switch behavior of T-BxNy (x, y = 5, 6, 11) molecular junctions,
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  318. Hong Li, Xiang Xiao, Jun Tie, Jing Lu,
    Half metallicity in bare BC2N nanoribbons with zigzag edges,
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  319. 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,
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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 )
  322. 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 )
  323. Yahui Guo et al.,
    Theoretical design of push-pull porphyrin dyes with π-bridge modification for dye-sensitized solar cells,
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  324. 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,
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    Measurement and correlation of solubility of ciclesonide in seven pure organic solvents,
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  327. 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,
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  328. 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,
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    Synthesis of New Substituted Kynurenic Acids,
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    Iron diselenide nanoplatelets: Stable and efficient water-electrolysis catalysts,
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    Systematic study on structural and electronic properties of diamine/triamine functionalized graphene networks for supercapacitor application,
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    Energy 120 (2017) 698-704 ( abstract )
  335. 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 )
  336. 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 )
  337. 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,
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  338. 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,
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  339. Hailong Li, Shihao Feng, Yang Liu, and Kaimin Shih,
    Binding of Mercury Species and Typical Flue Gas Components on ZnS(110),
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  340. 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,
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    Radical degradation stability of ether linkage in N,N,N',N'-tetraoctyldiglycolamide and related organic extractants: A density functional study,
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    Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data,
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  345. Jun Chen, Daqiao Meng & Jiguang Du,
    Stability and local reactivity of Pd-Au nanoclusters,
    Molecular Physics 115 (2017) 1475-1479 ( abstract )
  346. Vladimir A. Basiuk & Elena V. Basiuk,
    Complexation of free-base and 3d transition metal(II) phthalocyanines with fullerene C60: A dispersion-corrected DFT study,
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  347. 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 )
  348. Keyumars Hassanzadeh, Keivan Akhtari, Bahareh Fakhraei, Ghazal Akhtari, Halaleh Hassanzadeh,
    Silicon carbide (SiC) nanotubes as potential sensors for organophosphate molecules,
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  349. Shudan Zheng, You Han, Jinli Zhang, Wei Li,
    Determination and correlation of solubility of linezolid form II in different pure and binary solvents,
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  350. 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,
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    Anchoring number-performance relationship of zinc-porphyrin sensitizers for dye-sensitized solar cells: A combined experimental and theoretical study,
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    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,
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  353. Anja Forster, Christian Wagner, Jorg Schuster, Joachim Friedrich,
    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 )
  354. 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 )
  355. 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,
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    Interface of ZnS single sheet and substrates: a first-principles study,
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    Peroxo Compounds of Vanadium(V) and Niobium(V) as Potent Inhibitors of Calcineurin Activity towards RII-Phosphopeptide,
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    Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride,
    Journal of Molecular Modeling 23 (2017) 83 ( abstract )
  361. Jing Zhang, Yuanyang Wang, Zhenping Zhu, MinGang Zhang,
    Electrochemical oxygen reduction mechanism on FeN2-graphene,
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    Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations,
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    Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study,
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    Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite,
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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 )
  366. 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 )
  367. 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 )
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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,
    Journal of Molecular Graphics and Modelling 75 (2017) 85-93 ( abstract )
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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,
    Journal of Molecular Graphics and Modelling 76 (2017) 551-561 ( abstract )
  370. Glaydson L.F. Mendonca et al.,
    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 )
  371. Haizhong Zheng, Zheng Chen, Guifa Li, Xiaoyong Shu, Ping Peng,
    High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations,
    Corrosion Science 126 (2017) 286-294 ( abstract )
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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,
    International Journal of Electrochemical Science 12 (2017) 166-177 ( abstract )
  373. Xin Chen, Fanghua Sun and Junbo Chang,
    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 )
  374. 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 )
  375. 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 )
  377. Peng Zheng et al.,
    Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS2 edges: A DFT study,
    Chemical Engineering Science 164 (2017) 292-306 ( abstract )
  378. Honglei Feng et al.,
    Three-dimensional hierarchical SnO2 dodecahedral nanocrystals with enhanced humidity sensing properties,
    Sensors and Actuators B: Chemical 243 (2017) 704-714 ( abstract )
  379. Feng Hui Tian, Cong Gong, Yanhua Peng, Xuyan Xue,
    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,
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    In situ intercalation polymerization approach to polyamide-6/graphite nanoflakes for enhanced thermal conductivity,
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  382. 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 )
  383. 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 )
  384. 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 )
  385. 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 )
  386. 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 )
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    First-Principles Investigation of Trimetallic Clusters: GaMnLin (n = 1–12),
    Journal of Cluster Science 28 (2017) 2323-2335 ( abstract )
  388. 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 )
  389. 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 )
  390. 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 )
  391. 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 )
  392. Daoguo Yang et al.,
    First-principles approach to design and evaluation of graphene as methane sensors,
    Materials & Design 119 (2017) 397-405 ( abstract )
  393. 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 )
  394. 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 )
  395. 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 )
  396. Rodrigo Javier Martinez, James Farrell,
    Understanding Nitrilotris(methylenephosphonic acid) reactions with ferric hydroxide,
    Chemosphere 175 (2017) 490-496 ( abstract )
  397. 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 )
  398. 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 )
  399. 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 )
  400. 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 )
  401. 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 )
  402. S.W. de Silva, A. Du, W. Senadeera, Y. Gu,
    Strained graphitic carbon nitride for hydrogen purification,
    Journal of Membrane Science 528 (2017) 201-205 ( abstract )
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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,
    Journal of Chemical Engineering of Japan 50 (2017) 115-121 ( abstract )
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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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    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 )
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    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 )
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    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 )
  412. Junkai Wang et al.,
    Catalytic effect of cobalt on microwave synthesis of β-SiC powder,
    Powder Technology 317 (2017) 209-215 ( abstract )
  413. 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 )
  414. 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 )
  415. Gui-hua Liu et al.,
    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 )
  416. 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 )
  417. 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 )
  418. 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 )
  419. 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 )
  420. 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 )
  421. Xiaochuan Zhao et al.,
    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 )
  422. Xiang-jun Kuang, Wei-hong Wang,
    Methanol molecule adsorption on small platinum-doped gold clusters,
    Gold Bulletin 50 (2017) 217-224 ( abstract )
  423. 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 )
  424. 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 )
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    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 )
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    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 )
  427. 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 )
  428. 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 )
  429. Yafei Zhang, Xinlu Cheng,
    Hydrogen Storage on Li Coated BC3 Honeycomb Sheet,
    Chinese Journal of Chemistry 35 (2017) 1329-1332 ( abstract )
  430. 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 )
  431. 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 )
  432. 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 )
  433. 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 )
  434. Ye Jiang et al.,
    Poisoning effect of CaO on CeO2/TiO2 catalysts for selective catalytic reduction of NO with NH3,
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  435. 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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    DFT Analysis of the Adsorption of Methyl Nitrate on Al2O3 Surfaces,
    Bulletin of the Korean Chemical Society 38 (2017) 625-631 ( abstract )
  437. 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 )
  438. Laila Afia et al.,
    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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    The Ground State Structures and Magnetic Properties of ZrnNi (n=1-9) Clusters from First Principles Calculation,
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    An AlAs/germanene heterostructure with outstanding tunability of electronic properties,
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    Computer simulation of structuring in aqueous L-cysteine–silver-nitrate solutions under the action of initiating salt,
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