BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

DMol3 Scientific References - 2018

  1. Hongliang Li et al.,
    Synergetic interaction between neighbouring platinum monomers in CO2 hydrogenation,
    Nature Nanotechnology 13 (2018) 411-417 ( abstract )
  2. Xuanjun Dai and Daohan Ge,
    Numerical investigation on the field emission properties of N-doped graphdiyne-C60 nanostructures,
    AIP Advances 8 (2018) 015320 ( abstract )
  3. Ying Zhang, Yalong Li, Zhaolun Cui, Dachang Chen, and Xiaoxing Zhang,
    Simulation and experiment on the catalytic degradation of high-concentration SF6 on TiO2 surface under UV light,
    AIP Advances 8 (2018) 055215 ( abstract )
  4. N. S. Sangeetha et al.,
    Enhanced moments of Eu in single crystals of the metallic helical antiferromagnet EuCo2−yAs2,
    Physical Review B 97 (2018) 144403 ( abstract )
  5. Ling-Yan Ai, Hui-Yan Zhao, Hong-Man Ma, Jing Wang & Ying Liu,
    Ti12C68: A stable Th -symmetry hollow cage,
    Scientific Reports 8 (2018) 4167 ( abstract )
  6. Weiwei Xu, Chongyang Chen, Chao Tang, Youyong Li & Lai Xu,
    Design of Boron Doped C2N-C3N Coplanar Conjugated Heterostructure for Efficient HER Electrocatalysis,
    Scientific Reports 8 (2018) 5661 ( abstract )
  7. Peng Zhang et al.,
    Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots,
    RSC Advances 8 (2018) 531-536 ( abstract )
  8. Quan Liu, Caibin Zhao, Guanghui Tian and Hongguang Ge,
    Changing molecular conjugation with a phenazine acceptor for improvement of small molecule-based organic electronic memory performance,
    RSC Advances 8 (2018) 805-811 ( abstract )
  9. Kimal Chandula Wasalathilake, Md Roknuzzaman, Kostya (Ken) Ostrikov, Godwin A. Ayoko and Cheng Yan,
    Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation,
    RSC Advances 8 (2018) 2271-2279 ( abstract )
  10. Shou-Kui Miao et al.,
    Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications,
    RSC Advances 8 (2018) 3250-3263 ( abstract )
  11. Lijuan Feng, Huaiyu Yang, Xin Cui, Di Chen and Guofu Li,
    Experimental and theoretical investigation on corrosion inhibitive properties of steel rebar by a newly designed environmentally friendly inhibitor formula,
    RSC Advances 8 (2018) 6507-6518 ( abstract )
  12. Yu Hong et al.,
    Interaction of oxalic acid with methylamine and its atmospheric implications,
    RSC Advances 8 (2018) 7225-7234 ( abstract )
  13. Hai Wang, Peng Zhang, Panpan Zhou, Renwei Xu and Yu Tang,
    Studies on metal charge density and band gap characteristics produced by the (nBuCp)2ZrCl2 compound and its reaction mechanism,
    RSC Advances 8 (2018) 18406-18417 ( abstract )
  14. Ruili Shi et al.,
    Revisit the landscape of protonated water clusters H+(H2O)n with n = 10–17: An ab initio global search,
    The Journal of Chemical Physics 148 (2018) 174305 ( abstract )
  15. Abhijit Dutta and Paritosh Mondal,
    A density functional study on the electronic structure, nature of bonding and reactivity of NO adsorbing Rh0/±n (n = 2–8) clusters,
    New Journal of Chemistry 42 (2018) 1121-1132 ( abstract )
  16. Moon Mandal, Punampriya Borgohain, Pakiza Begum, Ramesh C. Deka and Tarun K. Maji,
    Property enhancement and DFT study of wood polymer composites using rosin derivatives as co-monomers,
    New Journal of Chemistry 42 (2018) 2260-2269 ( abstract )
  17. Sergey V. Bondarchuk, Manuel Carrera, Monica de la Viuda and Albert Guijarro,
    Spontaneous disproportionation of lithium biphenyl in solution: a combined experimental and theoretical study,
    New Journal of Chemistry 42 (2018) 5168-5177 ( abstract )
  18. Yanju Wang, Xiaoqin Zou, Lei Sun, Huazhen Rong and Guangshan Zhu,
    A zeolite-like aluminophosphate membrane with molecular-sieving property for water desalination,
    Chemical Science 9 (2018) 2533-2539 ( abstract )
  19. Wenchuan Lai et al.,
    Radical mechanism of a nucleophilic reaction depending on a two-dimensional structure,
    Physical Chemistry Chemical Physics 20 (2018) 489-497 ( abstract )
  20. Khian-Hooi Chew, Riichi Kuwahara and Kaoru Ohno,
    First-principles study on the atomistic corrosion processes of iron,
    Physical Chemistry Chemical Physics 20 (2018) 1653-1663 ( abstract )
  21. Yu Tian et al.,
    Theoretical insights into the catalytic mechanism for the oxygen reduction reaction on M3(hexaiminotriphenylene)2 (M = Ni, Cu),
    Physical Chemistry Chemical Physics 20 (2018) 1821-1828 ( abstract )
  22. Shaobin Tang et al.,
    Tuning the activity of the inert MoS2 surface via graphene oxide support doping towards chemical functionalization and hydrogen evolution: a density functional study,
    Physical Chemistry Chemical Physics 20 (2018) 1861-1871 ( abstract )
  23. Dongyue Liang et al.,
    Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations,
    Physical Chemistry Chemical Physics 20 (2018) 3349-3362 ( abstract )
  24. Cheng Cheng, Xilin Zhang, Mingyang Wang, Shiyan Wang and Zongxian Yang,
    Single Pd atomic catalyst on Mo2CO2 monolayer (MXene): unusual activity for CO oxidation by trimolecular Eley–Rideal mechanism,
    Physical Chemistry Chemical Physics 20 (2018) 3504-3513 ( abstract )
  25. Xin Zhang, Shiwei Cao, Zhan Li, Ning Zhang and Ximeng Chen,
    Collisions of noble gas atoms with graphene and a graphene nanodome,
    Physical Chemistry Chemical Physics 20 (2018) 6515-6523 ( abstract )
  26. F. W. Tang et al.,
    Modeling of Li diffusion in nanocrystalline Li–Si anode material,
    Physical Chemistry Chemical Physics 20 (2018) 7132-7139 ( abstract )
  27. A. Budi, S. L. S. Stipp and M. P. Andersson,
    The effect of solvation and temperature on the adsorption of small organic molecules on calcite,
    Physical Chemistry Chemical Physics 20 (2018) 7140-7147 ( abstract )
  28. Jia Zhao, Jingxiang Zhao and Qinghai Cai,
    Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis,
    Physical Chemistry Chemical Physics 20 (2018) 9248-9255 ( abstract )
  29. Chongyang Chen, Chao Tang, Weiwei Xu, Youyong Li and Lai Xu,
    Design of iron atom modified thiophene-linked metalloporphyrin 2D conjugated microporous polymer as CO2 reduction photocatalyst,
    Physical Chemistry Chemical Physics 20 (2018) 9536-9542 ( abstract )
  30. Chaofang Deng, Rongxing He, Dimao Wen, Wei Shen and Ming Li,
    Theoretical study on the origin of activity for the oxygen reduction reaction of metal-doped two-dimensional boron nitride materials,
    Physical Chemistry Chemical Physics 20 (2018) 10240-10246 ( abstract )
  31. Zhongxu Wang, Zhigang Yu and Jingxiang Zhao,
    Computational screening of a single transition metal atom supported on the C2N monolayer for electrochemical ammonia synthesis,
    Physical Chemistry Chemical Physics 20 (2018) 12835-12844 ( abstract )
  32. Bing Bai Shi et al.,
    Insight into the mechanism of methanol assistance with syngas conversion over partially hydroxylated γ-Al2O3(110D) surface in slurry bed,
    Physical Chemistry Chemical Physics 20 (2018) 12845-12857 ( abstract )
  33. Yuji Isshiki, Shintaro Fujii, Tomoaki Nishino, and Manabu Kiguchi,
    Fluctuation in Interface and Electronic Structure of Single-Molecule Junctions Investigated by Current versus Bias Voltage Characteristics,
    Journal of the American Chemical Society 140 (2018) 3760-3767 ( abstract )
  34. Tong Li and Jian-Guo Zhang,
    Theoretical Study of the Metal-Controlled Dehydrogenation Mechanism of MN2H3BH3 (M = Li, Na, K): A New Family of Hydrogen Storage Material,
    Journal of Physical Chemistry A 122 (2018) 1344-1349 ( abstract )
  35. Ruili Shi et al.,
    Structures and Spectroscopic Properties of F-(H2O)n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory,
    Journal of Physical Chemistry A 122 (2018) 3413–3422 ( abstract )
  36. Chun-Yu Wang et al.,
    Synergistic Effect of Ammonia and Methylamine on Nucleation in the Earth’s Atmosphere. A Theoretical Study,
    Journal of Physical Chemistry A 122 (2018) 3470-3479 ( abstract )
  37. M. Jake Pushie et al.,
    Comment on “Insights into the Nature of the Chemical Bonding in Thiophene-2-thiol from X-ray Absorption Spectroscopy”,
    Journal of Physical Chemistry A 122 (2018) 3711-3712 ( abstract )
  38. Meng Li, Jing Zhang, Lijun Wang, Baoshan Wang, and Christine V. Putnis,
    Mechanisms of Modulation of Calcium Phosphate Pathological Mineralization by Mobile and Immobile Small-Molecule Inhibitors,
    Journal of Physical Chemistry B 122 (2018) 1580-1587 ( abstract )
  39. Xue Feng et al.,
    A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters,
    Journal of Physical Chemistry C 122 (2018) 1169-1179 ( abstract )
  40. Xiongyi Liang, Siu-Pang Ng, Ning Ding, and Chi-Man Lawrence Wu,
    Enhanced Hydrogen Purification in Nanoporous Phosphorene Membrane with Applied Electric Field,
    Journal of Physical Chemistry C 122 (2018) 3497-3505 ( abstract )
  41. Chong Zhao et al.,
    Anisotropic Paramagnetic Properties of Metallofullerene Confined in a Metal–Organic Framework,
    Journal of Physical Chemistry C 122 (2018) 4635-4640 ( abstract )
  42. Pongthep Prajongtat, Thomas Dittrich, Karsten Hinrichs, and Joerg Rappich,
    Thickness of AVA+ Controls the Direction of Charge Transfer at TiO2/PbI2 Interfaces,
    Journal of Physical Chemistry C 122 (2018) 5020-5025 ( abstract )
  43. Seema Pande, Tian Jian, Navneet Singh Khetrapal, Lai-Sheng Wang, and Xiao Cheng Zeng,
    Structural Evolution of Gold-Doped Bismuth Clusters AuBin (n = 4–8),
    Journal of Physical Chemistry C 122 (2018) 6947-6954 ( abstract )
  44. Yuelin Wang, Yu Tian, Likai Yan, and Zhongmin Su,
    DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction,
    Journal of Physical Chemistry C 122 (2018) 7712–7719 ( abstract )
  45. A. Budi, S. L. S. Stipp, and M. P. Andersson,
    Calculation of Entropy of Adsorption for Small Molecules on Mineral Surfaces,
    Journal of Physical Chemistry C 122 (2018) 8236-8243 ( abstract )
  46. Qian Shen et al.,
    Coordination Reactions of 5-(2-(4-Bromophenyl)ethynyl)pyrimidine in On-Surface Synthesis,
    Journal of Physical Chemistry C 122 (2018) 8954-8959 ( abstract )
  47. Pan Xiang, Xianfei Chen, Jia Liu, Beibei Xiao, and Lanying Yang,
    Borophene as Conductive Additive to Boost the Performance of MoS2-Based Anode Materials,
    Journal of Physical Chemistry C 122 (2018) 9302-9311 ( abstract )
  48. Yunsong Li and Yue Qi,
    Transferable Self-Consistent Charge Density Functional Tight-Binding Parameters for Li–Metal and Li-Ions in Inorganic Compounds and Organic Solvents,
    Journal of Physical Chemistry C 122 (2018) 10755-10764 ( abstract )
  49. Vinuthaa Murthy, Monireh Khosravi, and Ian D. R. Mackinnon,
    Molecular Modeling of Univalent Cation Exchange in Zeolite N,
    Journal of Physical Chemistry C 122 (2018) 10801-10810 ( abstract )
  50. Di Wu et al.,
    Low-Energy Structures and Electronic Properties of Large-Sized SiN Clusters (N = 60, 80, 100, 120, 150, 170),
    Journal of Physical Chemistry C 122 (2018) 11086-11095 ( abstract )
  51. Tuhin Suvra Khan, Sonit Balyan, Sourabh Mishra, Kamal K. Pant, and M. Ali Haider,
    Mechanistic Insights into the Activity of Mo-Carbide Clusters for Methane Dehydrogenation and Carbon–Carbon Coupling Reactions To Form Ethylene in Methane Dehydroaromatization,
    Journal of Physical Chemistry C 122 (2018) 11754-11764 ( abstract )
  52. Jia Fu, Xiang Feng, Yibin Liu, Honghong Shan, and Chaohe Yang,
    Mechanistic Insights into the Pore Confinement Effect on Bimolecular and Monomolecular Cracking Mechanisms of N-Octane over HY and HZSM-5 Zeolites: A DFT Study,
    Journal of Physical Chemistry C 122 (2018) 12222-12230 ( abstract )
  53. Yujin Ji, Huilong Dong, Tingjun Hou and Youyong Li,
    Monolayer graphitic germanium carbide (g-GeC): the promising cathode catalyst for fuel cell and lithium–oxygen battery applications,
    Journal of Materials Chemistry A 6 (2018) 2212-2218 ( abstract )
  54. Dan Luo et al.,
    Biomimetic organization of a ruthenium-doped collagen-based carbon scaffold for hydrogen evolution,
    Journal of Materials Chemistry A 6 (2018) 2311-2317 ( abstract )
  55. Heipeng Chen et al.,
    Solid-phase hydrogen in a magnesium–carbon composite for efficient hydrogenation of carbon disulfide,
    Journal of Materials Chemistry A 6 (2018) 3055-3062 ( abstract )
  56. Shiru Lin et al.,
    Porous silaphosphorene, silaarsenene and silaantimonene: a sweet marriage of Si and P/As/Sb,
    Journal of Materials Chemistry A 6 (2018) 3738-3746 ( abstract )
  57. Benxia Li et al.,
    Interfacial synergism of Pd-decorated BiOCl ultrathin nanosheets for the selective oxidation of aromatic alcohols,
    Journal of Materials Chemistry A 6 (2018) 6344-6355 ( abstract )
  58. Zhongxu Wang, Jingxiang Zhao, Jingyang Wang, Carlos R. Cabrera and Zhongfang Chen,
    A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study,
    Journal of Materials Chemistry A 6 (2018) 7547-7556 ( abstract )
  59. Chao Wu et al.,
    Construction of a stable lithium sulfide membrane to greatly confine polysulfides for high performance lithium–sulfur batteriess,
    Journal of Materials Chemistry A 6 (2018) 8655-8661 ( abstract )
  60. Teng Gong et al.,
    A stable electron-deficient metal–organic framework for colorimetric and luminescence sensing of phenols and anilines,
    Journal of Materials Chemistry A 6 (2018) 9236-9244 ( abstract )
  61. Ryo Hamai et al.,
    Structural effects of phosphate groups on apatite formation in a copolymer modified with Ca2+ in a simulated body fluid,
    Journal of Materials Chemistry B 6 (2018) 174-182 ( abstract )
  62. Liuyong Hu et al.,
    Side-chain engineering in naphthalenediimide-based n-type polymers for high-performance all-polymer photodetectors,
    Polymer Chemistry 9 (2018) 327-334 ( abstract )
  63. Jing He et al.,
    Curing reaction mechanism and heat resistance properties of hexa‐(4‐carboxyl‐phenoxy)‐cyclotriphosphazene/bisphenol A aniline benzoxazine blends,
    Journal of Applied Polymer Science 135 (2018) 46389 ( abstract )
  64. Prasanta Baishya, Deepankar Nath, Pakiza Begum, Ramesh C. Deka, Tarun K. Maji,
    Effects of wheat gluten protein on the properties of starch based sustainable wood polymer nanocomposites,
    European Polymer Journal 100 (2018) 137-145 ( abstract )
  65. Kai Ma, Lin Zhao, Zheng Jiang, Yuying Huang, Xueping Sun,
    Adsorption characteristics of Cr (III) onto starch‐graft‐poly(acrylic acid)/organo‐modifed zeolite 4A composite: A novel path to the adsorption mechanisms,
    Polymer Composites 39 (2018) 1223-1233 ( abstract )
  66. Shuai Liu et al.,
    Transformation of H-Aggregates and J-Dimers of Water-Soluble Tetrakis (4-carboxyphenyl) Porphyrin in Polyion Complex Micelles,
    Polymers 10 (2018) 494 ( abstract )
  67. Matthew Neurock, Wilfred T. Tysoe,
    Effect of Coverage on Catalytic Selectivity and Activity on Metallic and Alloy Catalysts; Vinyl Acetate Monomer Synthesis,
    Topics in Catalysis 61 (2018) 722-735 ( abstract )
  68. Yiming Huang et al.,
    Visible light-driven selective hydrogenation of unsaturated aromatics in an aqueous solution by direct photocatalysis of Au nanoparticles,
    Catalysis Science & Technology 8 (2018) 726-734 ( abstract )
  69. Shaohua Zhang et al.,
    Vacancy engineering of Cu2−xSe nanoparticles with tunable LSPR and magnetism for dual-modal imaging guided photothermal therapy of cancer,
    Nanoscale 10 (2018) 3130-3143 ( abstract )
  70. Bora Seo et al.,
    Preferential horizontal growth of tungsten sulfide on carbon and insight into active sulfur sites for the hydrogen evolution reaction,
    Nanoscale 10 (2018) 3838-3848 ( abstract )
  71. Pu Wang, Lin Xiong, Xiangxiang Sun, Zhongyun Ma and Yong Pei,
    Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)60-2N (N = 1–8): a first principles study,
    Nanoscale 10 (2018) 3918-3929 ( abstract )
  72. Wen Wu Xu, Xiao Cheng Zeng and Yi Gao,
    The structural isomerism in gold nanoclusters,
    Nanoscale 10 (2018) 9476-9483 ( abstract )
  73. Felix Hanke et al.,
    The simplest supramolecular helix,
    Chemical Communications 54 (2018) 6012-6015 ( abstract )
  74. Pragati Malik, Rita Kakkar,
    Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study,
    Journal of Nanoparticle Research 20 (2018) 114 ( abstract )
  75. Xin Chen, Junwei Zhou, Shuangjing Chen, Hui Zhang,
    Catalytic performance of M@Ni (M = Fe, Ru, Ir) core−shell nanoparticles towards ammonia decomposition for COx -free hydrogen production,
    Journal of Nanoparticle Research 20 (2018) 148 ( abstract )
  76. Seung Mi Lee, Min-Young Kim, Young Heon Kim,
    Electronic Structures of Strained InAsxP1−x by Density Functional Theory,
    Journal of Nanoscience and Nanotechnology 18 (2018) 6650-6652 ( abstract )
  77. Jing Wang et al.,
    Influence of oxygen-containing groups of activated carbon aerogels on copper/activated carbon aerogels catalyst and synthesis of dimethyl carbonate,
    Journal of Materials Science 53 (2018) 1833-1850 ( abstract )
  78. Xiuping Liu et al.,
    Anionic NbO-type copper organic framework decorated with carboxylate groups for light hydrocarbons separation under ambient conditions,
    Journal of Materials Science 53 (2018) 8866-8877 ( abstract )
  79. Xin Xiang, Guikai Zhang, Tao Tang,
    Fe effect on the process of intrinsic point defects in α-Al2O3,
    Journal of Materials Science 53 (2018) 11194-11203 ( abstract )
  80. Hosein Morshedi, Mosayeb Naseri, Mohammad Reza Hantehzadeh, Seyed Mohammad Elahi,
    Theoretical Prediction of an Antimony-Silicon Monolayer (penta-Sb2Si): Band Gap Engineering by Strain Effect,
    Journal of Electronic Materials 47 (2018) 2290-2297 ( abstract )
  81. Fethi Hamdani, Nishith K. Das, Tetsuo Shoji,
    Development of Ultra-high Purity (UHP) Fe-Based Alloys with High Creep and Oxidation Resistance for A-USC Technology,
    Metallurgical and Materials Transactions A 49 (2018) 2373-2383 ( abstract )
  82. Li-Ping Cui et al.,
    A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models,
    Journal of Molecular Modeling 24 (2018) 65 ( abstract )
  83. Xiaoning Li et al.,
    Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory,
    Journal of Molecular Modeling 24 (2018) 83 ( abstract )
  84. Liang Huang et al.,
    Preparation of Rh/Ag bimetallic nanoparticles as effective catalyst for hydrogen generation from hydrolysis of KBH4,
    Nanotechnology 29 (2018) 044002 ( abstract )
  85. Huan Wang, Ning Ding, Xian Zhao and Chi-Man Lawrence Wu,
    Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors,
    Journal of Physics D: Applied Physics 51 (2018) 125303 ( abstract )
  86. Tengfei Fan, Cuixia Yan, Jianchen Lu, Lianchang Zhang and Jinming Cai,
    The effect of copper substrate's roughness on graphene growth process via PECVD,
    Materials Research Express 5 (2018) 045604 ( abstract )
  87. Yongjing Zhang et al.,
    The graphene oxide membrane immersing in the aqueous solution studied by electrochemical impedance spectroscopy,
    Materials Research Express 5 (2018) 045606 ( abstract )
  88. Zhi Li, Zhen Zhao, Qi Wang and Xi-tao Yin,
    Density functional theory study on the structures, electronic and magnetic properties of the MFe3n−1O4n (n = 1–3) (M=Mn, Co and Ni) clusters,
    Materials Research Express 5 (2018) 046105 ( abstract )
  89. Yuan-qi Jiang and Ping Peng,
    Correlation between the chemical order and nature property of Cu-centered Cu-Zr icosahedral clusters,
    Materials Research Express 5 (2018) 046302 ( abstract )
  90. Hao-Hao Zhu, Xiao-Juan Ye, Chun-Sheng Liu, Xiao-Hong Yan,
    Monolayer Cu2Si as a potential gas sensor for NOx and COx (x=1, 2): A first-principles study,
    Surface Science 668 (2018) 42-46 ( abstract )
  91. Hao Zha, Xiuqin Dong, Yingzhe Yu, Minhua Zhang,
    Hydrogen-assisted versus hydroxyl-assisted CO dissociation over Co-doped Cu(111): A DFT study,
    Surface Science 669 (2018) 114-120 ( abstract )
  92. Omar Faye, Ubong Eduok, Jerzy Szpunar, Almoustapha Samoura, Aboubaker Beye,
    H2S adsorption and dissociation on NH-decorated graphene: A first principles study,
    Surface Science 668 (2018) 100-106 ( abstract )
  93. Maobin Dou, Minhua Zhang, Yifei Chen, Yingzhe Yu,
    Theoretical study of methanol synthesis from CO2 and CO hydrogenation on the surface of ZrO2 supported In2O3 catalyst,
    Surface Science 672-673 (2018) 7-12 ( abstract )
  94. Na Jin, Yanqing Yang, Xian Luo, Shuai Liu, Pengtao Li,
    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
  95. T.T. Li, C. He, W.X. Zhang,
    Electric field improved the sensitivity of CO on substitutionally doped antimonene,
    Applied Surface Science 427 (2018) 388-395 ( abstract )
  96. Liu Zhong et al.,
    DFT study on Al-doped defective graphene towards adsorption of elemental mercury,
    Applied Surface Science 427 (2018) 547-553 ( abstract )
  97. Tong Zhang et al.,
    Electric-field controlled capture or release of phosgene molecule on graphene-based materials: First principles calculations,
    Applied Surface Science 427 (2018) 1019-1026 ( abstract )
  98. Yanping Chen, Hongwei Qin, Jifan Hu,
    CO sensing properties and mechanism of Pd doped SnO2 thick-films,
    Applied Surface Science 428 (2018) 207-217 ( abstract )
  99. Jiang-Tao Liu, Ming-Fei Wang, Zhi-Hua Gao, Zhi-Jun Zuo, Wei Huang,
    The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study,
    Applied Surface Science 428 (2018) 541-548 ( abstract )
  100. Minmin Guo et al.,
    The adsorptions of fixed groups −CN, −NH2, −SH, −OH and −COOH of dye molecules on stoichiometric, oxygen vacancy and Pt-doped SnO2 (110) surfaces,
    Applied Surface Science 428 (2018) 851-860 ( abstract )
  101. Luchana L. Yusup, Jae-Min Park, Tirta R. Mayangsari, Young-Kyun Kwon, Won-Jun Lee,
    Surface reaction of silicon chlorides during atomic layer deposition of silicon nitride,
    Applied Surface Science 432 (2018) 127-131 ( abstract )
  102. Hong-ping Zhang et al.,
    Doped phosphorene for hydrogen capture: A DFT study,
    Applied Surface Science 433 (2018) 249-255 ( abstract )
  103. Tahereh Abdollahi, Davood Farmanzadeh,
    Selective hydrogenation of acetylene in the presence of ethylene on palladium nanocluster surfaces: A DFT study,
    Applied Surface Science 433 (2018) 513-529 ( abstract )
  104. Minhua Zhang, Maobin Dou, Yingzhe Yu,
    Theoretical study of the promotional effect of ZrO2 on In2O3 catalyzed methanol synthesis from CO2 hydrogenation,
    Applied Surface Science 433 (2018) 780-789 ( abstract )
  105. Jian-Wei Luo et al.,
    Catalytic dehydrofluorination of 1,1,1,3,3-pentafluoropropane to 1,3,3,3-tetrafluoropropene over fluorinated NiO/Cr2O3 catalysts,
    Applied Surface Science 433 (2018) 904-913 ( abstract )
  106. Xuanyu Sun, Yingzhe Yu, Minhua Zhang,
    Insight into the effect of promoter Co on C2 oxygenate formation from syngas on CoCu(100) and Cu(100): A comparative DFT study,
    Applied Surface Science 434 (2018) 28-39 ( abstract )
  107. Xiaoxing Zhang et al.,
    Dissociative adsorption of environment-friendly insulating medium C3F7CN on Cu(111) and Al(111) surface: A theoretical evaluation,
    Applied Surface Science 434 (2018) 549-560 ( abstract )
  108. Yafei Luo et al.,
    Theoretical insights into acetylene adsorption on nanoporous gold surfaces: Role of residual silver,
    Applied Surface Science 434 (2018) 735-743 ( abstract )
  109. Minhua Zhang, Wenyi Wang, Yifei Chen,
    Insight of DFT and ab initio atomistic thermodynamics on the surface stability and morphology of In2O3,
    Applied Surface Science 434 (2018) 1344-1352 ( abstract )
  110. Minhua Zhang, Xingyu Wu, Yingzhe Yu,
    A comparative DFT study on the dehydrogenation of methanol on Rh(100) and Rh(110),
    Applied Surface Science 436 (2018) 268-276 ( abstract )
  111. Qiuyue Ding, Ning Ding, Xiangfeng Chen, Chi-Man Lawrence Wu,
    Chlorinated paraffins wrapping of carbon nanotubes: A theoretical investigation,
    Applied Surface Science 436 (2018) 277-282 ( abstract )
  112. Vladimir A. Basiuk et al.,
    Noncovalent functionalization of pristine CVD single-walled carbon nanotubes with 3d metal(II) phthalocyanines by adsorption from the gas phase,
    Applied Surface Science 436 (2018) 1123-1133 ( abstract )
  113. Xuan Zhou, Wei Chu, Yanan Zhou, Wenjing Sun, Ying Xue,
    DFT simulation on H2 adsorption over Ni-decorated defective h-BN nanosheets,
    Applied Surface Science 439 (2018) 246-253 ( abstract )
  114. Meiyan Wang, Wei Wang, Min Ji, Xinlu Cheng,
    Adsorption of phenol and hydrazine upon pristine and X-decorated (X=Sc, Ti, Cr and Mn) MoS2 monolayer,
    Applied Surface Science 439 (2018) 350-363 ( abstract )
  115. Fangfang Wang et al.,
    A combined experimental and theoretical study on ethanol conversion to propylene over Y/ZrO2 catalysty,
    Applied Surface Science 439 (2018) 405-412 ( abstract )
  116. Mehdi D. Esrafili, Parisasadat Mousavian,
    Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study,
    Applied Surface Science 440 (2018) 580-585 ( abstract )
  117. Yuming Zhao, Jingxiang Zhao, Qinghai Cai,
    SiC2 siligraphene as a promising anchoring material for lithium-sulfur batteries: a computational study,
    Applied Surface Science 440 (2018) 889-896 ( abstract )
  118. Shuxian Wei et al.,
    Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification,
    Applied Surface Science 441 (2018) 631-638 ( abstract )
  119. Cong-yang Zou, Wenchao Ji, Zhemin Shen, Qingli Tang, Maohong Fan,
    NH3 molecule adsorption on spinel-type ZnFe2O4 surface: A DFT and experimental comparison study,
    Applied Surface Science 442 (2018) 778-786 ( abstract )
  120. Yi Li, Xiaoxing Zhang, Dachang Chen, Song Xiao, Ju Tang,
    Adsorption behavior of COF2 and CF4 gas on the MoS2 monolayer doped with Ni: A first-principles study,
    Applied Surface Science 443 (2018) 274-279 ( abstract )
  121. Erguang Huo, Chao Liu, Xiaoxiao Xu, Qibin Li, Chaobin Dang,
    Dissociation mechanisms of HFO-1336mzz(Z) on Cu(111), Cu(110) and Cu(100) surfaces: A density functional theory study,
    Applied Surface Science 443 (2018) 389-400 ( abstract )
  122. Byung-Moon Jun, Su Hwan Kim, Sang Kyu Kwak, Young-Nam Kwon,
    Effect of acidic aqueous solution on chemical and physical properties of polyamide NF membranes,
    Applied Surface Science 444 (2018) 387-398 ( abstract )
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    Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study,
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  124. Davood Farmanzadeh, Nastaran Askari Ardehjani,
    Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets,
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    First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride,
    Computational Materials Science 148 (2018) 260-265 ( abstract )
  136. Xiujun Wang, Xiaojiang Li, Shijun Liao, Baitao Li,
    DFT study of high performance Pt3Sn alloy catalyst in oxygen reduction reaction,
    Computational Materials Science 149 (2018) 107-114 ( abstract )
  137. Xiongyi Liang, Siu-Pang Ng, Ning Ding, Chi-Man Lawrence Wu,
    Thermal stability of NO on Ga-doped graphene and effect of external electric field,
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  138. Sina Ghasemi, Sima Mohammadnejad, Mohammad Reza Khalesi,
    A DFT study on the speciation of aqueous gold and copper cyanide complexes,
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  139. Mehdi D. Esrafili, Leila Dinparast,
    Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene,
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  140. Houqian Sun, Wenjie Zhang, Ning Xu,
    Density functional calculation of structural and electronic properties of Tin-xAlx (n =2–8, 13, x=0–n) clusters,
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  141. Maobin Dou, Minhua Zhang, Yifei Chen, Yingzhe Yu,
    Theoretical insights into the surface structure of In2O3(110) surface and its effect on methanol synthesis from CO2 hydrogenation,
    Computational and Theoretical Chemistry 1126 (2018) 7-15 ( abstract )
  142. Hong Xu, Long Li, Guohong Fan, Xiangfeng Chu,
    DFT study of nanotubes as the drug delivery vehicles of Efavirenz,
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    PdAg Nanoparticles Supported on Functionalized Mesoporous Carbon: Promotional Effect of Surface Amine Groups in Reversible Hydrogen Delivery/Storage Mediated by Formic Acid/CO2,
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  153. Lu Wei, Suping Cui, Hongxia Guo, Xiaoyu Ma,
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  154. Xiaobin Hao, Riguang Zhang, Leilei He, Zaixing Huang, Baojun Wang,
    Coverage-dependent adsorption, dissociation and aggregation of H2O on the clean and pre-adsorbed oxygen Cu(111) surface: A DFT study,
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  155. Li Kang, Jin Zhang, Riguang Zhang, Lixia Ling, Baojun Wang,
    Insight into the formation mechanism and kinetics for the oxidative carbonylation of methanol to dimethyl carbonate over CuO catalyst: Effects of Cu valence state and solvent environment,
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    On the role of oxocarbenium ions formed in Brønsted acidic condition on γ-Al2O3 surface in the ring-opening of γ-valerolactone,
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    Experimental and Molecular Simulation Studies on Ethanol Conversion to Propylene Over Different Zeolite Catalyst,
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    Facile and Efficient Decontamination of Thorium from Rare Earths Based on Selective Selenite Crystallization,
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  165. Xiao-Dong Yang, Rui Zhu, Li Sun, Rui-Yun Guo, and Jie Zhang,
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    Chemical Engineering Journal 338 (2018) 92-98 ( abstract )
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    Deciphering acetaminophen electrical catalytic degradation using single-form S doped graphene/Pt/TiO2,
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  174. Yafei Zhang, Xinlu Cheng,
    Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study,
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  175. Yu-ying Zhang,
    A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide,
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  176. Rui Zhang et al.,
    An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters,
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    NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study,
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  180. Xiangxiang Sun, Pu Wang, Lin Xiong, Yong Pei,
    Theoretical prediction of a new stable structure of Au28(SR)20 cluster,
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    Density Functional Theory Investigation on the Synthesis Mechanism of Vinyl Acetate from Acetylene and Acetic Acid Catalyzed by Ordered Mesoporous Carbon-Supported Zinc Acetate,
    Industrial & Engineering Chemistry Research 57 (2018) 7363-7373 ( abstract )
  185. Wen-Jing Chen, Xiao-Qing Liu, Shun Zhang, and Hong Jiang,
    Preparation of Gap-Controlled Monodispersed Ag Nanoparticles by Amino Groups Grafted on Silica Microspheres as a SERS Substrate for the Detection of Low Concentrations of Organic Compounds,
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    Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study,
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    Molecular design of high performance zwitterionic liquids for enhanced heavy-oil recovery processes,
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    Synthesis of Bis(indolyl)methanes Using Hyper-Cross-Linked Polyaromatic Spheres Decorated with Bromomethyl Groups as Efficient and Recyclable Catalysts,
    ACS Omega 3 (2018) 2242-2253 ( abstract )
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    Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach,
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    Alteration of π-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder,
    ACS Sustainable Chemistry & Engineering 6 (2018) 6554-6569 ( abstract )
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    Experimental Assessment and Modeling of the Solubility of Malonic Acid in Different Solvents,
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    Enhanced Lithium Storage Capacity of a Tetralithium 1,2,4,5-Benzenetetracarboxylate (Li4C10H2O8) Salt Through Crystal Structure Transformation,
    ACS Applied Materials & Interfaces 10 (2018) 17183-17194 ( abstract )
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    Theoretical evaluation of the interaction between C5-PFK molecule and Cu (1 1 1),
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    DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation,
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    Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies,
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    Highly Efficient PVDF‐HFP/Colloidal Alumina Composite Separator for High‐Temperature Lithium‐Ion Batteries,
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    Controlling the Growth of Ni3S2 Anode with Tunable Sodium Storage,
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    Potential-induced reversible uptake/release of perchlorate from wastewater by polypyrrole@CoNi-layered double hydroxide modified electrode with proton-ligand effect,
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    Materials genomics‐guided ab initio screening of MOFs with open copper sites for acetylene storage,
    AIChE Journal 64 (2018) 1389-1398 ( abstract )
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    DFT Study for Supported Pt Catalysts Focusing on the Chemical Potential,
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    Comparison of Structures and Energies of Metal Complexes Coordinated with Hydroxyoxime and Carboxylic Acid Extractants by Using Molecular Simulations,
    Solvent Extraction Research and Development, Japan 25 (2018) 59-69 ( abstract )
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    Cobalt Phosphide Composite Encapsulated within N,P‐Doped Carbon Nanotubes for Synergistic Oxygen Evolution,
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    International Journal of Quantum Chemistry 118 (2018) e25491 ( abstract )
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    X‐Ray Crystal Structure of Embelin and Its DFT Scavenging of Superoxide Radical,
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    Molecular Viscosity Sensors with Two Rotators for Optimizing the Fluorescence Intensity–Contrast Trade‐Off,
    Chemistry - A European Journal 24 (2018) 2888-2897 ( abstract )
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    Carbothermal Reduction Induced Ti3+ Self‐Doped TiO2/GQD Nanohybrids for High‐Performance Visible Light Photocatalysis,
    Chemistry - A European Journal 24 (2018) 4390-4398 ( abstract )
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    MoS2/Graphene Nanosheets from Commercial Bulky MoS2 and Graphite as Anode Materials for High Rate Sodium‐Ion Batteries,
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    Carbon Monoxide Hydrogenation on Ice Surfaces,
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    Revealing the Unique Properties of Platinum(II) Complexes with Bidentate Bis(o-carborane) Ligands,
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    Computational Investigation of the Influence of π‐Bridge Conjugation Order of Thiophene and Thiazole Units in Triphenylamine Based Dyes in Dye‐Sensitized Solar Cells,
    ChemistrySelect 3 (2018) 3582-3590 ( abstract )
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    CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study,
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  220. Ling‐Nan Wu, Zhen‐Yu Tian, Wu Qin,
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    Adsorption of alkylamine cations on montmorillonite (001) surface: A density functional theory study,
    Applied Clay Science 152 (2018) 249-258 ( abstract )
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    Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier,
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    Evolution of molecular packing and rheology in asphalt binder during rejuvenation,
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    Temperature-controlled hydrogenation of anthracene over nickel nanoparticles supported on attapulgite powder,
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  226. Yingju Yang, Jing Liu⁎, Zhen Wang, Feng Liu,
    A skeletal reaction scheme for selective catalytic reduction of NOx with NH3 over CeO2/TiO2 catalyst,
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    Search for potential precursors for Si-atomic layer deposition – A quantum chemical study,
    Materials Letters 216 (2018) 189-192 ( abstract )
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    Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap,
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    Research on differences between 2-(2'-pyridyl)benzimidazole and 2-(4'-pyridyl)benzimidazole based on terahertz time-domain spectroscopy,
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  234. Jong H. Kim,
    Reconsideration of the Zincke salt: An efficient colorimetric chemosensor for detection of ethylamines,
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  235. Juan Li, Shijie Zhang, Di Shao, Zhenqing Yang, Wansong Zhang,
    Effect of auxiliary group for p-type organic dyes in NiO-based dye-sensitized solar cells: The first principal study,
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  237. Zhenqing Yang, Di Shao, Juan Li, Lian Tang, Changjin Shao,
    Design of butterfly type organic dye sensitizers with double electron donors: The first principle study,
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  238. Wenqiang Ma, Cuiyu Jing & Weiyin Li,
    Impact of silicon dopant on the absorption and Raman spectroscopy of metal clusters with seven atoms,
    Spectroscopy Letters 51 (2018) 179-183 ( abstract )
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    Effect of electric field on adsorption of formaldehyde by β-cellobiose in micro-scale,
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    DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe,
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    Electronic structures of Al–Si clusters and the magic number structure Al8Si4,
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    Evaluations of the accuracies of DMol3 density functionals for calculations of experimental binding enthalpies of N2, CO, H2, C2H2 at catalytic metal sites,
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