BIOVIA Materials Studio

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DMol3 Scientific References - 2018

  1. Xuanjun Dai and Daohan Ge,
    Numerical investigation on the field emission properties of N-doped graphdiyne-C60 nanostructures,
    AIP Advances 8 (2018) 015320 ( abstract )
  2. 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 )
  3. Peng Zhang et al.,
    Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots,
    RSC Advances 8 (2018) 531-536 ( abstract )
  4. 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 )
  5. 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 )
  6. Shou-Kui Miao et al.,
    Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications,
    RSC Advances 8 (2018) 3250-3263 ( abstract )
  7. 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 )
  8. Yu Hong et al.,
    Interaction of oxalic acid with methylamine and its atmospheric implications,
    RSC Advances 8 (2018) 7225-7234 ( abstract )
  9. 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 )
  10. 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 )
  11. 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 )
  12. 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 )
  13. 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 )
  14. 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 )
  15. 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 )
  16. 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 )
  17. 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 )
  18. 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 )
  19. 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 )
  20. 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 )
  21. 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 )
  22. 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 )
  23. 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 )
  24. 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 )
  25. 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 )
  26. Haipeng 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 )
  27. 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 )
  28. 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 )
  29. 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 )
  30. 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 )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. 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 )
  36. 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 )
  37. 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 )
  38. 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 )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. 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 )
  44. 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 )
  45. Liu Zhong et al.,
    DFT study on Al-doped defective graphene towards adsorption of elemental mercury,
    Applied Surface Science 427 (2018) 547-553 ( abstract )
  46. 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 )
  47. 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 )
  48. 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 )
  49. 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 )
  50. 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 )
  51. Hong-ping Zhang et al.,
    Doped phosphorene for hydrogen capture: A DFT study,
    Applied Surface Science 433 (2018) 249-255 ( abstract )
  52. 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 )
  53. 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 )
  54. 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 )
  55. 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 )
  56. 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 )
  57. 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 )
  58. 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 )
  59. 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 )
  60. 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 )
  61. 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 )
  62. 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 )
  63. 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 )
  64. 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 )
  65. Amit Delori et al.,
    Reaction of Acetylenedicarboxylic Acid Made Easy: High-Pressure Route for Polymerization,
    Crystal Growth & Design 18 (2018) 1425-1431 ( abstract )
  66. Mosayeb Naseri, Shiru Lin, Jaafar Jalilian, Jinxing Gu, Zhongfang Chen,
    Penta-P2X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction,
    Frontiers of Physics 13 (2018) 138102 ( abstract )
  67. Gongwei Xiao, Weigen Chen, Shangyi Peng, Chutian Yu, Zikai Jiang,
    Competitive adsorption of gases dissolved in transformer oil on Co-doped ZnO (0 0 0 1) surface,
    Computational Materials Science 142 (2018) 72-81 ( abstract )
  68. Feifei Li et al.,
    The important role of oxygen defect for NO gas-sensing behavior of α-Fe2O3 (001) surface: Predicted by density functional theory,
    Computational Materials Science 146 (2018) 1-8 ( abstract )
  69. Sina Ghasemi, Sima Mohammadnejad, Mohammad Reza Khalesi,
    A DFT study on the speciation of aqueous gold and copper cyanide complexes,
    Computational and Theoretical Chemistry 1124 (2018) 23-31 ( abstract )
  70. 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 )
  71. Eliceo Sosa, Hongbo Liu,
    Oxygen adsorption on Pt-Pd nanoclusters by DFT and ab initio atomistic thermodynamics,
    Journal of Alloys and Compounds 735 (2018) 643-653 ( abstract )
  72. Hailong Qin et al.,
    Influence of stress on γ'' precipitation behavior in Inconel 718 during aging,
    Journal of Alloys and Compounds 740 (2018) 997-1006 ( abstract )
  73. Guojian You et al.,
    PtPd(111) Surface versus PtAu(111) Surface: Which One Is More Active for Methanol Oxidation?
    ACS Catalysis 8 (2018) 132-143 ( abstract )
  74. Shinya Masuda, Kohsuke Mori, Yuya Futamura, and Hiromi Yamashita,
    PdAg Nanoparticles Supported on Functionalized Mesoporous Carbon: Promotional Effect of Surface Amine Groups in Reversible Hydrogen Delivery/Storage Mediated by Formic Acid/CO2,
    >ACS Catalysis 8 (2018) 2277-2285 ( abstract )
  75. Takashi Kamachi et al.,
    Combined theoretical and experimental study on alcoholysis of amides on CeO2 surface: A catalytic interplay between Lewis acid and base sites,
    Catalysis Today 303 (2018) 256-262 ( abstract )
  76. Jiangbo Xi et al.,
    N,P-dual-doped multilayer graphene as an efficient carbocatalyst for nitroarene reduction: A mechanistic study of metal-free catalysis,
    Journal of Catalysis 359 (2018) 233-241 ( abstract )
  77. Lina Zhang, Yingjie Hua, Mengwei Xue, Renming Pan, Bing Gao,
    First-principles and experimental study of CF2 transformation to CF3 reaction pathways on KF(111) surface,
    Molecular Catalysis 445 (2018) 29-35 ( abstract )
  78. Lu Wei, Suping Cui, Hongxia Guo, Xiaoyu Ma,
    Study on the role of Mn species in low temperature SCR on MnOx/TiO2 through experiment and DFT calculation,
    Molecular Catalysis 445 (2018) 102-110 ( abstract )
  79. 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,
    Molecular Catalysis 445 (2018) 152-162 ( abstract )
  80. Akanksha Matta et al.,
    Truxillic and truxinic acid-based, bio-derived diesters as potent internal donor in Ziegler-Natta catalyst for propylene polymerization,
    Applied Catalysis A: General 554 (2018) 80-87 ( abstract )
  81. Xi Kang et al.,
    Combining the Single-Atom Engineering and Ligand-Exchange Strategies: Obtaining the Single-Heteroatom-Doped Au16Ag1(S-Adm)13 Nanocluster with Atomically Precise Structure,
    Inorganic Chemistry 57 (2018) 335-342 ( abstract )
  82. Yaxing Wang et al.,
    Facile and Efficient Decontamination of Thorium from Rare Earths Based on Selective Selenite Crystallization,
    Inorganic Chemistry 57 (2018) 1880–1887 ( abstract )
  83. Xiao-Dong Yang, Rui Zhu, Li Sun, Rui-Yun Guo, and Jie Zhang,
    Phototriggered Mechanical Movement in A Bipyridinium-based Coordination Polymer Powered by Electron Transfer,
    Inorganic Chemistry 57 (2018) 2724-2729 ( abstract )
  84. Weifeng Tian et al.,
    Few-Layer Antimonene: Anisotropic Expansion and Reversible Crystalline-Phase Evolution Enable Large-Capacity and Long-Life Na-Ion Batteries,
    ACS Nano 12 (2018) 1887-1893 ( abstract )
  85. Meijun Li et al.,
    Fractionation of dibenzofurans during subsurface petroleum migration: Based on molecular dynamics simulation and reservoir geochemistry,
    Organic Geochemistry 115 (2018) 220-232 ( abstract )
  86. Saisai Xia et al.,
    Ultrathin MoS2 nanosheets tightly anchoring onto nitrogen-doped graphene for enhanced lithium storage properties,
    Chemical Engineering Journal 332 (2018) 431-439 ( abstract )
  87. Xiaofang Li et al.,
    Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations,
    Chemical Engineering Journal 338 (2018) 92-98 ( abstract )
  88. Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun,
    A DFT study on the failure mechanism of Al2O3 film by various point defects in solution,
    Chemical Physics 504 (2018) 48-56 ( abstract )
  89. Mehdi D. Esrafili,
    NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study,
    Chemical Physics Letters 695 (2018) 131-137 ( abstract )
  90. Bin Dong et al.,
    Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds,
    Journal of Electron Spectroscopy and Related Phenomena 223 (2018) 21-28 ( abstract )
  91. Bjarke Hogsaa et al.,
    A Novel Bioresidue to Compatibilize Sodium Montmorillonite and Linear Low Density Polyethylene,
    Industrial & Engineering Chemistry Research 57 (2018) 1213-1224 ( abstract )
  92. Xiuqin Dong, Xiuyu Liu, Yifei Chen, Minhua Zhang,
    Screening of bimetallic M-Cu-BTC MOFs for CO2 activation and mechanistic study of CO2 hydrogenation to formic acid: A DFT study,
    Journal of CO2 Utilization 24 (2018) 64-72 ( abstract )
  93. Hong-ping Zhang et al.,
    Adsorption behavior of CO2 on pristine and doped phosphorenes: A dispersion corrected DFT study,
    Journal of CO2 Utilization 24 (2018) 463-470 ( abstract )
  94. J.M. Martinez-Magadan et al.,
    Molecular design of high performance zwitterionic liquids for enhanced heavy-oil recovery processes,
    Journal of Molecular Graphics and Modelling 80 (2018) 264-271 ( abstract )
  95. Reddi Mohan Naidu Kalla, Sung Chul Hong, and Il Kim,
    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 )
  96. Yi Li et al.,
    Theoretical evaluation of the interaction between C5-PFK molecule and Cu (1 1 1),
    Journal of Fluorine Chemistry 208 (2018) 48-54 ( abstract )
  97. Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender,
    DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation,
    Journal of Molecular Liquids 249 (2018) 346-360 ( abstract )
  98. F. El-Hajjaji et al.,
    Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies,
    Journal of Molecular Liquids 249 (2018) 997-1008 ( abstract )
  99. Huan Yang et al.,
    Boosted electrochemical performance of Li2ZnTi3O8 enabled by ion-conductive Li2ZrO3 concomitant with superficial Zr-doping,
    Journal of Power Sources 379 (2018) 270-277 ( abstract )
  100. Shamshad Ali et al.,
    Highly Efficient PVDF‐HFP/Colloidal Alumina Composite Separator for High‐Temperature Lithium‐Ion Batteries,
    Advanced Materials Interfaces 5 (2018) 1701147 ( abstract )
  101. Ce Zhang, Youshi Lan, Xiangyu Guo, Qingyuan Yang, Chongli Zhong,
    Materials genomics‐guided ab initio screening of MOFs with open copper sites for acetylene storage,
    AIChE Journal 64 (2018) 1389-1398 ( abstract )
  102. Jing Xu, Sheng Guo, Fei Hou, Jing Li andLianming Zhao,
    Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study,
    International Journal of Quantum Chemistry 118 (2018) e25491 ( abstract )
  103. Jialin Tang et al.,
    Carbothermal Reduction Induced Ti3+ Self‐Doped TiO2/GQD Nanohybrids for High‐Performance Visible Light Photocatalysis,
    Chemistry - A European Journal 24 (2018) 4390-4398 ( abstract )
  104. Wenqian Li et al.,
    Revealing the Unique Properties of Platinum(II) Complexes with Bidentate Bis(o-carborane) Ligands,
    European Journal of Inorganic Chemistry (2018) 99-108 ( abstract )
  105. Guo‐Yu Ren et al.,
    Enhanced antifungal activities of four Zn(II) complexes based on uniconazole,
    Applied Organometallic Chemistry 32 (2018) 4169 ( abstract )
  106. Lei Han et al.,
    Low-temperature preparation of Si3N4 whiskers bonded/reinforced SiC porous ceramics via foam-gelcasting combined with catalytic nitridation,
    Journal of the European Ceramic Society 38 (2018) 1210-1218 ( abstract )
  107. Chenliang Peng, Yihang Zhong, Fanfei Min,
    Adsorption of alkylamine cations on montmorillonite (001) surface: A density functional theory study,
    Applied Clay Science 152 (2018) 249-258 ( abstract )
  108. Farideh Pahlavan, Masoumeh Mousavi, Albert M. Hung, Elham H. Fini,
    Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier,
    Fuel 212 (2018) 593-604 ( abstract )
  109. P. Vajeeston, H. Fjellvag, O. Nilsen,
    Search for potential precursors for Si-atomic layer deposition – A quantum chemical study,
    Materials Letters 216 (2018) 189-192 ( abstract )
  110. Mosayeb Naseri,
    Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap,
    Physics Letters A 382 (2018) 710-715 ( abstract )
  111. Vanessa R. Landaeta et al.,
    Ternary complex formation in the system Ni(II) with picolinic acid and selected amino acids: Solution studies, isolation and computational calculations,
    Inorganica Chimica Acta 471 (2018) 297-304 ( abstract )
  112. Keily Gutierrez et al.,
    A non-innocent salen naphthalene ligand and its Co2+, Ni2+ and Cu2+ metal complexes: Structural, electrochemical, and spectroscopic characterization and computational studies,
    Inorganica Chimica Acta 474 (2018) 118-127 ( abstract )
  113. Biswajit Roy et al.,
    Ground state charge transfer complex formation of some metalloporphyrins with aromatic solvents: Further theoretical and experimental investigations,
    Spectrochimica Acta Part A 188 (2018) 311-317 ( abstract )
  114. Maojiang Song, Fei Yang, Liping Liu, Caixia Su,
    Research on differences between 2-(2'-pyridyl)benzimidazole and 2-(4'-pyridyl)benzimidazole based on terahertz time-domain spectroscopy,
    Spectrochimica Acta Part A 191 (2018) 125-133 ( abstract )
  115. Jong H. Kim,
    Reconsideration of the Zincke salt: An efficient colorimetric chemosensor for detection of ethylamines,
    Spectrochimica Acta Part A 192 (2018) 378-383 ( abstract )
  116. 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,
    Spectrochimica Acta Part A 193 (2018) 192-196 ( abstract )
  117. Qingxiao Zhou et al.,
    DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H2CO molecule,
    Physica E: Low-dimensional Systems and Nanostructures 95 (2018) 16-21 ( abstract )
  118. Bo Xu, Zhenqian Chen,
    Effect of electric field on adsorption of formaldehyde by β-cellobiose in micro-scale,
    Physica E: Low-dimensional Systems and Nanostructures 99 (2018) 112-117 ( abstract )
  119. Qingxiao Zhou et al.,
    DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe,
    Current Applied Physics 18 (2018) 61-67 ( abstract )
  120. Dachang Chen, Xiaoxing Zhang, Ju Tang, Hao Cui, Yi Li,
    Noble metal (Pt or Au)-doped monolayer MoS2 as a promising adsorbent and gas-sensing material to SO2, SOF2 and SO2F2: a DFT study,
    Applied Physics A 124 (2018) 194 ( abstract )
  121. Jorge Gutierrez-Flores, Estrella Ramos, Carlos I. Mendoza, Enrique Hernandez-Lemus,
    Electronic properties of DNA: Description of weak interactions in TATA-box-like chains,
    Biophysical Chemistry 233 (2018) 26-35 ( abstract )
  122. L. Sun and X. Zhu,
    Practical and theoretical study of the adsorption performances of straw-based tertiary amine-supported material toward sulfur dioxide in flue gas,
    Bioresources 13 (2018) 1132-1142 ( article )
  123. Ruofei Hu, Jing Zhao, Guangda Zhu, Junping Zheng,
    Fabrication of flexible free-standing reduced graphene oxide/polyaniline nanocomposite film for all-solid-state flexible supercapacitor,
    Electrochimica Acta 261 (2018) 151-159 ( abstract )
  124. Xin Chen, Junbo Chang, Qiang Ke,
    Probing the activity of pure and N-doped fullerenes towards oxygen reduction reaction by density functional theory,
    Carbon 126 (2018) 53-57 ( abstract )
  125. Huilong Dong, Yujin Ji, Tingjun Hou, Youyong Li,
    Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries,
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    The particular phase transformation during graphene fluorination process,
    Carbon 132 (2018) 271-279 ( abstract )
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    Noncovalent complexes of Ih−C80 fullerene with phthalocyanines,
    Fullerenes, Nanotubes and Carbon Nanostructures 26 (2018) 69-75 ( abstract )
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    Identification of binuclear Co2N5 active sites for oxygen reduction reaction with more than one magnitude higher activity than single atom CoN4 site,
    Nano Energy 46 (2018) 396-403 ( abstract )
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    Fast formation of single-unit-cell-thick and defect-rich layered double hydroxide nanosheets with highly enhanced oxygen evolution reaction for water splitting,
    Nano Research 11 (2018) 1883-1894 ( abstract )
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    Rational tailoring of C275 towards promising organic dyes: Enhancing light absorption and charge separation,
    Synthetic Metals 237 (2018) 1-9 ( abstract )
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    Adsorption of 2, 3, 7, 8-tetrachlorodibenzao-p-dioxin (TCDD) on graphane decorated with Ni and Cu: A DFT study,
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    High CO2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand,
    Microporous and Mesoporous Materials 256 (2018) 25-31 ( abstract )
  133. Mingzhi Su, Ning Du, Hongshan Chen,
    Study on the Geometric and Electronic Structures of AlnSim(n = 3, 4, 5; m = 1, 2, 3, 4) Clusters,
    Journal of Cluster Science 29 (2018) 141-150 ( abstract )
  134. Chuan-Hui Zhang, Bao Chen, Ying Jin,
    Density functional theory study of the OH, Cl and H2O coadsorption on the step-defect Al2O3 film surface,
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  135. Kefeng Xie, Qiangqiang Jia, Yizhe Wang, Wenxue Zhang and Jingcheng Xu,
    The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations,
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    Gold nanoclusters immobilized paper for visual detection of zinc in whole blood and cells by coupling hydride generation with headspace solid phase extraction,
    Sensors and Actuators B 255 (2018) 1631-1639 ( abstract )
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    Isocyano-functionalized, 1,8-naphthalimide-based chromophore as efficient ratiometric fluorescence probe for Hg2+ in aqueous medium,
    Sensors and Actuators B 255 (2018) 3074-3084 ( abstract )
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    A Novel Interconnected Structure of Graphene-Carbon Nanotubes for the Application of Methane Adsorption,
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    Optimisation of stability and charge transferability of ferrocene-encapsulated carbon nanotubes,
    Molecular Physics 116 (2018) 9-18 ( abstract )
  143. Ning Du, Mingzhi Su & Hongshan Chen,
    Electronic structures of Al–Si clusters and the magic number structure Al8Si4,
    Molecular Physics 116 (2018) 449-459 ( abstract )
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    Ultra-sensitive NH3 sensor based on flower-shaped SnS2 nanostructures with sub-ppm detection ability,
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    N2 adsorption on the inside and outside the single-walled carbon nanotubes by density functional theory study,
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  151. Abhijit Dutta, Paritosh Mondal,
    Density functional theory study of structure, electronic and magnetic properties of non-metal (Group 13) doped stable Rhn (n=2−8) clusters and their catalytic activities towards methanol activation,
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    Structural, Electronic and Magnetic Properties of ConO (n = 2-10) Clusters: A Density Functional Study,
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    The structural, electro-optical, charge transport and nonlinear optical properties of oxazole (4Z)-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4H)-one derivative,
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    Solid phase fabrication of Bismuth-rich Bi3O4ClxBr1−x solid solution for enhanced photocatalytic NO removal under visible light,
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