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. Yumin Chen et al.,
    Single-molecule insights into surface-mediated homochirality in hierarchical peptide assembly,
    Nature Communications 9 (2018) 2711 ( abstract )
  2. Weibin Qiu et al.,
    High-performance artificial nitrogen fixation at ambient conditions using a metal-free electrocatalyst,
    Nature Communications 9 (2018) 3485 ( abstract )
  3. Zhenxin Zhang et al.,
    A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis,
    Nature Communications 9 (2018) 3789 ( abstract )
  4. Xiaobo Shang et al.,
    Chiral self-sorted multifunctional supramolecular biocoordination polymers and their applications in sensors,
    Nature Communications 9 (2018) 3933 ( abstract )
  5. Yu Chong et al.,
    Palladium concave nanocrystals with high-index facets accelerate ascorbate oxidation in cancer treatment,
    Nature Communications 9 (2018) 4861 ( abstract )
  6. Pawan Kumar et al.,
    Polymer morphology and interfacial charge transfer dominate over energy-dependent scattering in organic-inorganic thermoelectrics,
    Nature Communications 9 (2018) 5347 ( abstract )
  7. Hongliang Li et al.,
    Synergetic interaction between neighbouring platinum monomers in CO2 hydrogenation,
    Nature Nanotechnology 13 (2018) 411-417 ( abstract )
  8. Gyujin Song et al.,
    Revealing salt-expedited reduction mechanism for hollow silicon microsphere formation in bi-functional halide melts,
    Communications Chemistry 1 (2018) 42 ( abstract )
  9. Yanna Chen et al.,
    Electronic origin of hydrogen storage in MOF-covered palladium nanocubes investigated by synchrotron X-rays,
    Communications Chemistry 1 (2018) 61 ( abstract )
  10. Xuanjun Dai and Daohan Ge,
    Numerical investigation on the field emission properties of N-doped graphdiyne-C60 nanostructures,
    AIP Advances 8 (2018) 015320 ( abstract )
  11. Lijun Yi,
    Temperature dependence bending rigidity of 2D membranes: Graphene as an example,
    AIP Advances 8 (2018) 075104 ( abstract )
  12. Yongju Kwon, Jeongho Kim, Taeyoon Kim, Hyun Suk Shin, and Soonchul Kwon,
    Effect of bimodal surface modification of graphyne on enhanced H2 storage: Density functional theory study,
    AIP Advances 8 (2018) 115034 ( abstract )
  13. Han Lin Mai, Xiang-Yuan Cui, Catherine Stampfl, and Simon P. Ringer,
    The role of vacancies in electric field mediated graphene oxide reduction,
    Applied Physics Letters 113 (2018) 073103 ( abstract )
  14. 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 )
  15. Naoki Miyazawa, Masataka Hakamada & Mamoru Mabuchi,
    Antimicrobial mechanisms due to hyperpolarisation induced by nanoporous Au,
    Scientific Reports 8 (2018) 3870 ( abstract )
  16. 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 )
  17. 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 )
  18. Cheng Liu, Huilong Dong, Yujin Ji, Tingjun Hou & Youyong Li,
    Origin of the catalytic activity of phosphorus doped MoS2 for oxygen reduction reaction (ORR) in alkaline solution: a theoretical study,
    Scientific Reports 8 (2018) 13292 ( abstract )
  19. Peng Zhang et al.,
    Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots,
    RSC Advances 8 (2018) 531-536 ( abstract )
  20. 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 )
  21. 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 )
  22. Shou-Kui Miao et al.,
    Hydration of the methanesulfonate-ammonia/amine complex and its atmospheric implications,
    RSC Advances 8 (2018) 3250-3263 ( abstract )
  23. 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 )
  24. Yu Hong et al.,
    Interaction of oxalic acid with methylamine and its atmospheric implications,
    RSC Advances 8 (2018) 7225-7234 ( abstract )
  25. 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 )
  26. Yan Wang and Zongxian Yang,
    TiC and TiN supported platinum monolayer as high-performance catalysts for CO oxidation: A DFT study,
    The Journal of Chemical Physics 149 (2018) 054705 ( abstract )
  27. 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 )
  28. 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 )
  29. Maobin Dou, Minhua Zhang, Yifei Chen and Yingzhe Yu,
    DFT study of In2O3-catalyzed methanol synthesis from CO2 and CO hydrogenation on the defective site,
    New Journal of Chemistry 42 (2018) 3293-3300 ( abstract )
  30. 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 )
  31. Xu Zhang, Qiuyu Fan, He Yang and Anmin Liu,
    Graphene oxide template-directed synthesis of porous carbon nanosheets from expired wheat flour for high-performance supercapacitors,
    New Journal of Chemistry 42 (2018) 11689-11696 ( abstract )
  32. Xin Wen, Yongcheng Wang and Jingxiang Zhao,
    Negatively charged boron nitride nanosheets as a potential metal-free electrocatalyst for the oxygen reduction reaction: a computational study,
    New Journal of Chemistry 42 (2018) 12838-12844 ( abstract )
  33. Saikat Banerjee et al.,
    Experimental and computational investigations of the photosensitive Schottky barrier diode property of an azobenzene based small organic molecule,
    New Journal of Chemistry 42 (2018) 13430-13441 ( abstract )
  34. Geancarlo Zanatta et al.,
    First-generation antipsychotic haloperidol: optical absorption measurement and structural, electronic, and optical properties of its anhydrous monoclinic crystal by first-principle approaches,
    New Journal of Chemistry 42 (2018) 13629-13640 ( abstract )
  35. Shuang Ji and Jingxiang Zhao,
    Boron-doped graphene as a promising electrocatalyst for NO electrochemical reduction: a computational study,
    New Journal of Chemistry 42 (2018) 16346-16353 ( abstract )
  36. K. S. Bezerra et al.,
    Computational investigation of the α2β1 integrin-collagen triple helix complex interaction,
    New Journal of Chemistry 42 (2018) 17115-17125 ( abstract )
  37. 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 )
  38. 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 )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. 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 )
  44. 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 )
  45. F. W. Tang et al.,
    Modeling of Li diffusion in nanocrystalline Li-Si anode material,
    Physical Chemistry Chemical Physics 20 (2018) 7132-7139 ( abstract )
  46. 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 )
  47. 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 )
  48. 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 )
  49. 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 )
  50. Dong Tian et al.,
    DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni),
    Physical Chemistry Chemical Physics 20 (2018) 11912-11929 ( abstract )
  51. 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 )
  52. 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 )
  53. H. Y. Ye et al.,
    Germanene on single-layer ZnSe substrate: novel electronic and optical properties,
    Physical Chemistry Chemical Physics 20 (2018) 16067-16076 ( abstract )
  54. Gangqiang Qin, Aijun Du and Qiao Sun,
    A theoretical insight into a feasible strategy for the fabrication of borophane,
    Physical Chemistry Chemical Physics 20 (2018) 16216-16221 ( abstract )
  55. Mrinal Kanti Si, Sumit Kumar Pramanik, Vinayak Hingu and Bishwajit Ganguly,
    Computational predictions turning the isomers of alanine to generate distinct morphs of free-flowing salt crystals,
    Physical Chemistry Chemical Physics 20 (2018) 17125-17131 ( abstract )
  56. Riguang Zhang, Bo Zhao, Leilei He, Anjie Wang and Baojun Wang,
    Cost-effective promoter-doped Cu-based bimetallic catalysts for the selective hydrogenation of C2H2 to C2H4: the effect of the promoter on selectivity and activity,
    Physical Chemistry Chemical Physics 20 (2018) 17487-17496 ( abstract )
  57. Tiantian Xue, Chao Wu, Xiangdong Ding and Jun Sun,
    Dissociative adsorption of O2 on strained Pt(111),
    Physical Chemistry Chemical Physics 20 (2018) 17927-17933 ( abstract )
  58. Xiaoming Zhang, Shaodong Shi, Tianwei Gu, Leyi Li and Shansheng Yu,
    The catalytic activity and mechanism of oxygen reduction reaction on P-doped MoS2,
    Physical Chemistry Chemical Physics 20 (2018) 18184-18191 ( abstract )
  59. Christian Solis-Calero, Geancarlo Zanatta, Claudia do O Pessoa, Hernandes F. Carvalho and Valder N. Freire,
    Explaining urokinase type plasminogen activator inhibition by amino-5-hydroxybenzimidazole and two naphthamidine-based compounds through quantum biochemistry,
    Physical Chemistry Chemical Physics 20 (2018) 22818-22830 ( abstract )
  60. Yuan-Jun Gao, Wen-Kai Chen, Zi-Rui Wang, Wei-Hai Fang and Ganglong Cui,
    QM and ONIOM studies on thermally activated delayed fluorescence of copper(I) complexes in gas phase, solution, and crystal,
    Physical Chemistry Chemical Physics 20 (2018) 24955-24967 ( abstract )
  61. Ya-Juan Han et al.,
    Hydration of 3-hydroxy-4,4-dimethylglutaric acid with dimethylamine complex and its atmospheric implications,
    Physical Chemistry Chemical Physics 20 (2018) 25780-25791 ( abstract )
  62. Yun Guang Zhu et al.,
    Synergistic oxygen reduction of dual redox catalysts boosting the power of lithium-air battery,
    Physical Chemistry Chemical Physics 20 (2018) 27930-27936 ( abstract )
  63. Leqian Du et al.,
    Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study,
    Physical Chemistry Chemical Physics 20 (2018) 28777-28785 ( abstract )
  64. Zheng Mei, Qi An, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju,
    Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives,
    Physical Chemistry Chemical Physics 20 (2018) 29341-29350 ( abstract )
  65. You Zhou, Ming Zhao, Zhi Wen Chen, Xiang Mei Shi and Qing Jiang,
    Potential application of 2D monolayer β-GeSe as an anode material in Na/K ion batteries,
    Physical Chemistry Chemical Physics 20 (2018) 30290-30296 ( abstract )
  66. Long Chen et al.,
    Reversible hydrogen storage in pristine and Li decorated 2D boron hydride,
    Physical Chemistry Chemical Physics 20 (2018) 30304-30311 ( abstract )
  67. Youngjae Kim, Maria C. Marcano, Brian R. Ellis and Udo Becker,
    Photocatalytic reduction of uranyl: Effects of organic ligands and UV light wavelengths,
    American Journal of Science 318 (2018) 949-968 ( abstract )
  68. 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 )
  69. Kohsuke Mori, Taiki Sano, Hisayoshi Kobayashi, and Hiromi Yamashita,
    Surface Engineering of a Supported PdAg Catalyst for Hydrogenation of CO2 to Formic Acid: Elucidating the Active Pd Atoms in Alloy Nanoparticles,
    Journal of the American Chemical Society 140 (2018) 8902-8909 ( abstract )
  70. Sha Yang et al.,
    Total Structure Determination of Au16(S-Adm)12 and Cd1Au14(StBu)12 and Implications for the Structure of Au15(SR)13,
    Journal of the American Chemical Society 140 (2018) 10988-10994 ( abstract )
  71. H. A. Tahini, X. Tan, and S. C. Smith,
    Fermi Level Determination for Charged Systems via Recursive Density of States Integration,
    Journal of Physical Chemistry Letters 9 (2018) 4014-4019 ( abstract )
  72. Vladimir A. Basiuk, Lina M. Bolivar-Pineda, Victor Meza-Laguna, Elena V. Rybak-Akimova, and Elena V. Basiuk,
    Carbon Nanotubes and Graphene Promote Pyrolysis of Free-Base Phthalocyanine,
    Journal of Physical Chemistry Letters 9 (2018) 4420-4427 ( abstract )
  73. Navneet Singh Khetrapal, Lai-Sheng Wang, and Xiao Cheng Zeng,
    Determination of CO Adsorption Sites on Gold Clusters Aun- (n = 21-25): A Size Region That Bridges the Pyramidal and Core-Shell Structures,
    Journal of Physical Chemistry Letters 9 (2018) 5430-5439 ( abstract )
  74. 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 )
  75. Li Yang, Lei Sun, and Wei-Qiao Deng,
    Combination Rules for Morse-Based van der Waals Force Fields,
    Journal of Physical Chemistry A 122 (2018) 1672-1677 ( abstract )
  76. 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 )
  77. 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 )
  78. 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 )
  79. Sadia Ahmed, Wenhong Yang, Zhifeng Ma, and Wen-Hua Sun,
    Catalytic Activities of Bis(pentamethylene)pyridyl(Fe/Co) Complex Analogues in Ethylene Polymerization by Modeling Method,
    Journal of Physical Chemistry A 122 (2018) 9637-9644 ( abstract )
  80. 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 )
  81. Chongchong Wu, Alex De Visscher, and Ian D. Gates,
    Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids,
    Journal of Physical Chemistry B 122 (2018) 6771-6780 ( abstract )
  82. 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 )
  83. 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 )
  84. 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 )
  85. 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 )
  86. 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 )
  87. 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 )
  88. 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 )
  89. 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 )
  90. 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 )
  91. 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 )
  92. Xiaoyun Fan, Xiu Yue, and Hanzhong Jia,
    In Situ Raman Probing of Chlorphenol Degradation on Different Facets of K3B6O10Br Single Crystal,
    Journal of Physical Chemistry C 122 (2018) 14574-14581 ( abstract )
  93. Lin Xiong et al.,
    Structure and Electronic Structure Evolution of Thiolate-Protected Gold Nanoclusters Containing Quasi Face-Centered-Cubic Kernels,
    Journal of Physical Chemistry C 122 (2018) 14898-14907 ( abstract )
  94. Ling-Nan Wu, Zhen-Yu Tian, and Wu Qin,
    DFT Study on CO Catalytic Oxidation Mechanism on the Defective Cu2O(111) Surface,
    Journal of Physical Chemistry C 122 (2018) 16733-16740 ( abstract )
  95. Abhijit Dutta and Paritosh Mondal,
    Density Functional Approach Toward the Adsorption of Molecular Hydrogen as Well as the Formation of Metal Hydride on Bare and Activated Carbon-Supported Rhodium Clusters,
    Journal of Physical Chemistry C 122 (2018) 16925-16939 ( abstract )
  96. Sol Kim, R. M. Dulanga S. Somaratne, and James E. Whitten,
    Effect of Adsorption on the Photoluminescence of Zinc Oxide Nanoparticles,
    Journal of Physical Chemistry C 122 (2018) 18982-18994 ( abstract )
  97. Jose M. Gisbert-Gonzalez, Juan M. Feliu, Adolfo Ferre-Vilaplana, and Enrique Herrero,
    Why Citrate Shapes Tetrahedral and Octahedral Colloidal Platinum Nanoparticles in Water,
    Journal of Physical Chemistry C 122 (2018) 19004-19014 ( abstract )
  98. Pongthep Prajongtat and Supa Hannongbua,
    A Combined Theoretical and Experimental Study of CH3NH3PbI3 Containing AVAI Films Prepared via an Intramolecular Exchange Process,
    Journal of Physical Chemistry C 122 (2018) 19705-19711 ( abstract )
  99. Jia Zhao, Jingxiang Zhao, Fengyu Li, and Zhongfang Chen,
    Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study,
    Journal of Physical Chemistry C 122 (2018) 19712-19721 ( abstract )
  100. Bei Miao, Zhi-Peng Wu, Minhua Zhang, Yifei Chen, and Lichang Wang,
    Role of Ni in Bimetallic PdNi Catalysts for Ethanol Oxidation Reaction,
    Journal of Physical Chemistry C 122 (2018) 22448-22459 ( abstract )
  101. Qiuyue Zhang, Chunmei Tang, Weihua Zhu, and Chun Cheng,
    Strain-Enhanced Li Storage and Diffusion on the Graphyne as the Anode Material in the Li-Ion Battery,
    Journal of Physical Chemistry C 122 (2018) 22838-22848 ( abstract )
  102. Jinna Bao et al.,
    Hexagonal Boron Nitride/Blue Phosphorene Heterostructure as a Promising Anode Material for Li/Na-Ion Batteries,
    Journal of Physical Chemistry C 122 (2018) 23329-23335 ( abstract )
  103. Guoliang Xu et al.,
    First-Principles Study on the Single Ir Atom Embedded Graphdiyne: An Efficient Catalyst for CO Oxidation,
    Journal of Physical Chemistry C 122 (2018) 23481-23492 ( abstract )
  104. Yuan-Jun Gao, Wen-Kai Chen, Ting-Ting Zhang, Wei-Hai Fang, and Ganglong Cui,
    Theoretical Studies on Excited-State Properties of Au(III) Emitters with Thermally Activated Delayed Fluorescence,
    Journal of Physical Chemistry C 122 (2018) 27608-27619 ( abstract )
  105. Omar Faye and Jerzy A. Szpunar,
    An Efficient Way To Suppress the Competition between Adsorption of H2 and Desorption of nH2-Nb Complex from Graphene Sheet: A Promising Approach to H2 Storage,
    Journal of Physical Chemistry C 122 (2018) 28506-28516 ( abstract )
  106. Emanuel V. Scoullos et al.,
    Guaiacol Adsorption and Decomposition on Platinum,
    Journal of Physical Chemistry C 122 (2018) 29180-29189 ( abstract )
  107. Shiying Guo et al.,
    Mechanistic Understanding of Two-Dimensional Phosphorus, Arsenic, and Antimony High-Capacity Anodes for Fast-Charging Lithium/Sodium Ion Batteries,
    Journal of Physical Chemistry C 122 (2018) 29559-29566 ( abstract )
  108. 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 )
  109. 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 )
  110. 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 )
  111. 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 )
  112. 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 )
  113. Jiangnan Huang et al.,
    Hexavalent chromium removal over magnetic carbon nanoadsorbents: synergistic effect of fluorine and nitrogen co-doping,
    Journal of Materials Chemistry A 6 (2018) 13062-13074 ( abstract )
  114. Sibo Shen et al.,
    Stepped surface-rich copper fiber felt as an efficient electrocatalyst for the CO2RR to formate,
    Journal of Materials Chemistry A 6 (2018) 18960-18966 ( abstract )
  115. Yue-Lin Wang, Yu Tian, Zhong-Ling Lang, Wei Guan and Li-Kai Yan,
    A highly efficient Z-scheme B-doped g-C3N3/SnS2 photocatalyst for CO2 reduction reaction: a computational study,
    Journal of Materials Chemistry A 6 (2018) 21056-21063 ( abstract )
  116. 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 )
  117. Xiao Kong et al.,
    Hydrogen bond induced high performance ternary fullerene-free organic solar cells with increased current density and enhanced stability,
    Journal of Materials Chemistry C 6 (2018) 9691-9702 ( abstract )
  118. Emad A. Badr, M.A. Bedair, Samy M. Shaban,
    Adsorption and performance assessment of some imine derivatives as mild steel corrosion inhibitors in 1.0 M HCl solution by chemical, electrochemical and computational methods,
    Materials Chemistry and Physics 219 (2018) 444-460 ( abstract )
  119. Huiyu Xiao et al.,
    A novel fructose-based adsorbent with high capacity and its ethane-selective adsorption property,
    Journal of Solid State Chemistry 268 (2018) 190-197 ( abstract )
  120. Tao Yang et al.,
    A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles,
    Journal of Materials Research 33 (2018) 3589-3603 ( abstract )
  121. Zhen Wu et al.,
    Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material,
    Journal of Materials Research 33 (2018) 4080-4091 ( abstract )
  122. Liuyong Hu et al.,
    Side-chain engineering in naphthalenediimide-based n-type polymers for high-performance all-polymer photodetectors,
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    Dynamic behaviour in nonporous hybrid metal-organic materials via mechanochemical and gas-solid reactions,
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    The FEBS Journal 285 (2018) 2972-2986 ( abstract )
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    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 )
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    Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries,
    Nanoscale 10 (2018) 10450-10458 ( abstract )
  147. Pragati Malik, Rita Kakkar,
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    Journal of Nanoparticle Research 20 (2018) 114 ( abstract )
  148. Li Wei-yin, Zhang Sha, Hai Lian,
    Structural, optical, electronic, and magnetic properties of Ag-Cu bimetallic clusters: a density functional theory study,
    Journal of Nanoparticle Research 20 (2018) 188 ( abstract )
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    First-principles investigation of adsorption behaviors of small molecules on penta-graphene,
    Nanoscale Research Letters 13 (2018) 264 ( abstract )
  150. 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 )
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    Journal of Materials Science 53 (2018) 1833-1850 ( abstract )
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  153. 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 )
  154. Qiuyue Ding, Ning Ding, Long Liu, Nan Li, Chi-Man Lawrence Wu,
    Investigation on mechanical performances of grain boundaries in hexagonal boron nitride sheets,
    International Journal of Mechanical Sciences 149 (2018) 262-272 ( abstract )
  155. 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,
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  157. Yaling Huang, Zhoulan Yin, Zhiying Ding, Jiling Feng, Chunxia Liu,
    First-principle study on the oxidative leaching mechanism of sphalerite in Ammoniacal solution,
    Hydrometallurgy 179 (2018) 198-206 ( abstract )
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    Journal of Molecular Modeling 24 (2018) 65 ( abstract )
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    Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory,
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    Study of Pb ion adsorption on (n, 0) CNTs (n=4, 5, 6),
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    Preparation of Rh/Ag bimetallic nanoparticles as effective catalyst for hydrogen generation from hydrolysis of KBH4,
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    Strong metal-support interactions impart activity in the oxygen reduction reaction: Au monolayer on Mo2C (MXene),
    Journal of Physics: Condensed Matter 30 (2018) 475201 ( abstract )
  165. 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 )
  166. 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 )
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    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 )
  169. Yuan-qi Jiang and Ping Peng,
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    Materials Research Express 5 (2018) 046302 ( abstract )
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    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 )
  172. 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 )
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    The adsorption geometry and molecular self-assembly of graphene for 1,3,5-triphenylbenzene on Cu(111),
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    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
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    Electric field improved the sensitivity of CO on substitutionally doped antimonene,
    Applied Surface Science 427 (2018) 388-395 ( abstract )
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    DFT study on Al-doped defective graphene towards adsorption of elemental mercury,
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    CO sensing properties and mechanism of Pd doped SnO2 thick-films,
    Applied Surface Science 428 (2018) 207-217 ( abstract )
  180. 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,
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  182. 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,
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    Applied Surface Science 433 (2018) 249-255 ( abstract )
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    Selective hydrogenation of acetylene in the presence of ethylene on palladium nanocluster surfaces: A DFT study,
    Applied Surface Science 433 (2018) 513-529 ( abstract )
  185. Minhua Zhang, Maobin Dou, Yingzhe Yu,
    Theoretical study of the promotional effect of ZrO2 on In2O3 catalyzed methanol synthesis from CO2 hydrogenation,
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  187. 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 )
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    Applied Surface Science 434 (2018) 549-560 ( abstract )
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    Insight of DFT and ab initio atomistic thermodynamics on the surface stability and morphology of In2O3,
    Applied Surface Science 434 (2018) 1344-1352 ( abstract )
  191. 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 )
  192. Qiuyue Ding, Ning Ding, Xiangfeng Chen, Chi-Man Lawrence Wu,
    Chlorinated paraffins wrapping of carbon nanotubes: A theoretical investigation,
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    Noncovalent functionalization of pristine CVD single-walled carbon nanotubes with 3d metal(II) phthalocyanines by adsorption from the gas phase,
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    DFT simulation on H2 adsorption over Ni-decorated defective h-BN nanosheets,
    Applied Surface Science 439 (2018) 246-253 ( abstract )
  195. 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 )
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    A combined experimental and theoretical study on ethanol conversion to propylene over Y/ZrO2 catalysty,
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  197. 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 )
  198. 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 )
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    Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification,
    Applied Surface Science 441 (2018) 631-638 ( abstract )
  200. 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 )
  201. 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 )
  202. 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 )
  203. 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 )
  204. Mehdi D. Esrafili, Nasibeh Saeidi,
    Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study,
    Applied Surface Science 444 (2018) 584-589 ( abstract )
  205. Davood Farmanzadeh, Nastaran Askari Ardehjani,
    Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets,
    Applied Surface Science 444 (2018) 642-649 ( abstract )
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    S-graphite slit pore: A superior selective adsorbent for light hydrocarbons,
    Applied Surface Science 444 (2018) 772-779 ( abstract )
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    The role of electric field in enhancing separation of gas molecules (H2S, CO2, H2O) on VIB modified g-C3N4 (001),
    Applied Surface Science 445 (2018) 568-574 ( abstract )
  208. Lingna Liu, Hedan Yao, Zhao Jiang, Tao Fang,
    Theoretical study of methanol synthesis from CO2 hydrogenation on PdCu3(111) surface,
    Applied Surface Science 451 (2018) 333-345 ( abstract )
  209. Yanhua Guo, Yumin Zhang, Wangxi Wu, Yanxiang Liu, Zhongpo Zhou,
    Transition metal (Pd, Pt, Ag, Au) decorated InN monolayer and their adsorption properties towards NO2: Density functional theory study,
    Applied Surface Science 455 (2018) 106-114 ( abstract )
  210. Yanhua Guo, Zhanfen Chen, Wangxi Wu, Yanxiang Liu, Zhongpo Zhou,
    Adsorption of NOx (x=1, 2) gas molecule on pristine and B atom embedded γ-graphyne based on first-principles study,
    Applied Surface Science 455 (2018) 484-491 ( abstract )
  211. Mehdi D. Esrafili, Parisasadat Mousavian,
    Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule,
    Applied Surface Science 455 (2018) 808-814 ( abstract )
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    Metal-doped graphitic carbon nitride (g-C3N4) as selective NO2 sensors: A first-principles study,
    Applied Surface Science 455 (2018) 1116-1122 ( abstract )
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    Theoretical investigation of selective hydrogenation of 1,3-butadiene on Pt doping Cu nanoparticles,
    Applied Surface Science 456 (2018) 59-68 ( abstract )
  214. H. Farrokhpour, M. Ghandehari, K. Eskandari,
    ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer,
    Applied Surface Science 457 (2018) 712-725 ( abstract )
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    Theoretical study of the interaction of SF6 molecule on Ag(111) surfaces: A DFT study,
    Applied Surface Science 457 (2018) 745-751 ( abstract )
  216. Tingqiang Yang et al.,
    Surface reactions of CH3OH, NH3 and CO on ZnO nanorod arrays film: DFT investigation for gas sensing selectivity mechanism,
    Applied Surface Science 457 (2018) 975-980 ( abstract )
  217. Minhua Zhang, Jianyu Zhuang, Yingzhe Yu,
    A DFT study on ZrO2 surface in the process of ethanol to 1,3-butadiene: A comprehensive mechanism elucidation,
    Applied Surface Science 457 (2018) 1026-1034 ( abstract )
  218. Jianyong He et al.,
    Novel insights into the surface microstructures of lead(II) benzohydroxamic on oxide mineral,
    Applied Surface Science 458 (2018) 405-412 ( abstract )
  219. Yonglei Xing, Gang Ni, Jie Liu, Yapeng Tian, Wenxiu Que,
    New insights into photocatalytic mechanism and photoelectrochemical property of bismuth oxybromide heterostructure with DFT investigation,
    Applied Surface Science 458 (2018) 464-477 ( abstract )
  220. Dachang Chen, Ju Tang, Xiaoxing Zhang, Hao Cui, Yi Li,
    Sulfur dioxide adsorbed on pristine and Au dimer decorated γ-graphyne: A density functional theory study,
    Applied Surface Science 458 (2018) 781-789 ( abstract )
  221. Long Chen et al.,
    Li decorated Be3C2 as light-weight host material for reversible hydrogen storage,
    Applied Surface Science 459 (2018) 217-223 ( abstract )
  222. Kun Li, Hejun Li, Ningning Yan, Tiyuan Wang, Zhigang Zhao,
    Adsorption and dissociation of CH4 on graphene: A density functional theory study,
    Applied Surface Science 459 (2018) 693-699 ( abstract )
  223. Daniel Knorr Jr. et al.,
    Bonding of cysteamine on InAs surfaces,
    Applied Surface Science 462 (2018) 489-501 ( abstract )
  224. Davood Farmanzadeh, Nastaran Askari Ardehjani,
    Adsorption of O3, SO2 and NO2 molecules on the surface of pure and Fe-doped silicon carbide nanosheets: A computational study,
    Applied Surface Science 462 (2018) 685-692 ( abstract )
  225. Xiaohui Yu, Huilong Dong, Youyong Li,
    The deposition characteristics of PAN/PPY on SiO2 substrate by density functional theory (DFT) calculations,
    Applied Surface Science 462 (2018) 890-895 ( abstract )
  226. Amit Delori et al.,
    Reaction of Acetylenedicarboxylic Acid Made Easy: High-Pressure Route for Polymerization,
    Crystal Growth & Design 18 (2018) 1425-1431 ( abstract )
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    Bipyridinium-Bearing Multi-stimuli Responsive Chromic Material with High Stability,
    Crystal Growth & Design 18 (2018) 3236-3243 ( abstract )
  228. Lichao He et al.,
    Green and Efficient Resolution of Racemic Ofloxacin Using Tartaric Acid Derivatives via Forming Cocrystal in Aqueous Solution,
    Crystal Growth & Design 18 (2018) 5008-5020 ( abstract )
  229. Xiao-Ning Wang, Nan-Nan Mao, Yue-Ling Bai, Gui-Lin Zhuang, and Bao Li,
    Two Self-Interpenetrating Copper(II)-Paddlewheel Metal-Organic Frameworks Constructed from Bifunctional Triazolate-Carboxylate Linkers,
    Crystal Growth & Design 18 (2018) 6204-6210 ( abstract )
  230. Xiaoyu Fang, Xiaogang Yang, Dan Li, Bo Lu, and Dongpeng Yan,
    Modification of π-π Interaction and Charge Transfer in Ratiometric Cocrystals: Amplified Spontaneous Emission and Near-Infrared Luminescence,
    Crystal Growth & Design 18 (2018) 6470-6476 ( abstract )
  231. Xiaoping Gao et al.,
    Unveiling Adsorption Mechanisms of Elemental Mercury on Defective Boron Nitride Monolayer: A Computational Study,
    Energy Fuels 32 (2018) 5331-5337 ( abstract )
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    Adsorption and Oxidation of Elemental Mercury on Chlorinated ZnS Surface,
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  233. Jomana Al-Nu’airat, Mohammednoor Altarawneh, Ibukun Oluwoye, Xiangpeng Gao, and Bogdan Z. Dlugogorski,
    Role of Singlet Oxygen in Combustion Initiation of Aromatic Fuels,
    Energy Fuels 32 (2018) 12851-12860 ( abstract )
  234. 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 )
  235. Beibei Xiao, Hui Zhu, HouYi Liu, XiaoBao Jiang and Qing Jiang,
    The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study,
    Frontiers in Chemistry 6 (2018) 351 ( abstract )
  236. 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 )
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    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 )
  238. Qi Wang, Cai Xia Wu, Li Kai Yan, Zhong Min Su,
    First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride,
    Computational Materials Science 148 (2018) 260-265 ( abstract )
  239. 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 )
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    Theoretical study of the adsorption of SF6 decomposition components on Ni(111) surface,
    Computational Materials Science 152 (2018) 248-255 ( abstract )
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    Interfacial stability, electronic property, and surface reactivity of α-MoO3/γ-Al2O3 composites: DFT and DFT+U calculations,
    Computational Materials Science 153 (2018) 217-227 ( abstract )
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    A density functional theory study of CO methanation mechanism on Ni4/SiC catalyst,
    Computational Materials Science 153 (2018) 399-408 ( abstract )
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    Trivacancy and Stone-Wales defected silicene for adsorption of small gas molecules,
    Computational Materials Science 154 (2018) 276-283 ( abstract )
  244. 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 )
  245. Mehdi D. Esrafili, Leila Dinparast,
    Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene,
    Journal of Physics and Chemistry of Solids 117 (2018) 42-48 ( abstract )
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    Anhydrous proline crystals: Structural optimization, optoelectronic properties, effective masses and Frenkel exciton energy,
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  375. Yasutaka Nishihara, Satoshi Yoshio, Koichiro Maki,
    Comparison of Structures and Energies of Metal Complexes Coordinated with Hydroxyoxime and Carboxylic Acid Extractants by Using Molecular Simulations,
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    Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study,
    International Journal of Quantum Chemistry 118 (2018) e25491 ( abstract )
  380. Mehdi D. Esrafili,
    Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N2O reduction by CO or SO2 molecule: A computational study,
    International Journal of Quantum Chemistry 118 (2018) e25646 ( abstract )
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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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    Chemistry - A European Journal 24 (2018) 4390-4398 ( abstract )
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    Rational Design of a 3D MnII‐Metal-Organic Framework Based on a Nonmetallated Porphyrin Linker for Selective Capture of CO2 and One‐Pot Synthesis of Styrene Carbonates,
    Chemistry - A European Journal 24 (2018) 16662-16669 ( abstract )
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    A Three‐Dimensional Capsule‐like Carbon Nanocage as a Segment Model of Capped Zigzag [12,0] Carbon Nanotubes: Synthesis, Characterization, and Complexation with C70,
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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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    Programmable Negative Differential Resistance Effects Based on Self‐Assembled Au@PPy Core-Shell Nanoparticle Arrays,
    Advanced Materials 30 (2018) 1802731 ( abstract )
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    DFT studies on geometrical structures, stabilities, and electronic properties of AlnCr(n = 1-24) clusters,
    The European Physical Journal Plus 133 (2018) 524 ( abstract )
  388. 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 )
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    A Nonlinear Optically Active Bismuth-Camphorate Coordination Polymer,
    European Journal of Inorganic Chemistry (2018) 2437-2443 ( abstract )
  390. Qingyu Liu, Xuehua Dong, Guohong Zou, Dingguo Xu, Zhien Lin,
    An inorganic-organic hybrid solid with B5O7(OH)3 clusters bridged and decorated by zinc-amine complexes,
    Inorganic Chemistry Communications 96 (2018) 97-100 ( abstract )
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    Revisit of large‐gap Si16 clusters encapsulating group‐IV metal atoms (Ti, Zr, Hf),
    Journal of Computational Chemistry 39 (2018) 2268-2272 ( abstract )
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    Enhanced antifungal activities of four Zn(II) complexes based on uniconazole,
    Applied Organometallic Chemistry 32 (2018) 4169 ( abstract )
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    The enhanced biological activities of three Zn (II) complexes based on different 1,2,4‐triazole fungicides,
    Applied Organometallic Chemistry 32 (2018) 4474 ( abstract )
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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 )
  395. Mehdi D. Esrafili, Safa Heydari,
    CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study,
    ChemistrySelect 3 (2018) 4471-4479 ( abstract )
  396. Mehdi D. Esrafili, Farzad Arjomandi Rad,
    A DFT Study of Single‐Atom Catalysis of CO Oxidation Using Carbon‐Embedded Hexagonal Boron Nitride Monolayer,
    ChemistrySelect 3 (2018) 7402-7409 ( abstract )
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    Multifunctional Lanthanide Complexes: Mesomorphism, Photoluminescence and Second Order NLO Property,
    ChemistrySelect 3 (2018) 8245-8251 ( abstract )
  398. Mehdi D. Esrafili, Soheila Asadollahi,
    A Single Pd Atom Stabilized on Boron‐Vacancy of h‐BN Nanosheet: A Promising Catalyst for CO Oxidation,
    ChemistrySelect 3 (2018) 9181-9188 ( abstract )
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    One‐Pot Synthesis and Photophysical Studies of Dihydropyrimidinone‐Based Dyes: Novel Violet‐Blue Light Emitting Fluorophores,
    ChemistrySelect 3 (2018) 10815-10820 ( abstract )
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    Exploring Reaction Mechanisms for the Reduction of NO Molecules over Al‐ or Si‐Anchored Graphene Oxide: A Metal‐Free Approach,
    ChemistrySelect 3 (2018) 12072-12079 ( abstract )
  401. Ling‐Nan Wu, Zhen‐Yu Tian, Wu Qin,
    Mechanism of CO Oxidation on Cu2O (111) Surface: A DFT and Microkinetic Study,
    International Journal of Chemical Kinetics 50 (2018) 507-514 ( abstract )
  402. Zhe Sun, Ji Pan, Jiangna Guo, Feng Yan,
    The Alkaline Stability of Anion Exchange Membrane for Fuel Cell Applications: The Effects of Alkaline Media,
    Advanced Science 5 (2018) 1800065 ( abstract )
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    Fluorination‐Enhanced Ambient Stability and Electronic Tolerance of Black Phosphorus Quantum Dots,
    Advanced Science 5 (2018) 1800420 ( abstract )
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    Reversible Mechanochromic Delayed Fluorescence in 2D Metal-Organic Micro/Nanosheets: Switching Singlet-Triplet States through Transformation between Exciplex and Excimer,
    Advanced Science 5 (2018) 1801187 ( abstract )
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    Thin water films and particle morphology evolution in nanocrystalline MgO,
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    Surface structural and solar absorptance features of nitrate-based copper-cobalt oxides composite coatings: Experimental studies and molecular dynamic simulation,
    Ceramics International 44 (2018) 15274-15280 ( abstract )
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    Low-temperature preparation of Si3N4 whiskers bonded/reinforced SiC porous ceramics via foam-gelcasting combined with catalytic nitridation,
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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 )
  409. 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 )
  410. Farideh Pahlavan, Albert M. Hung, Elham H. Fini,
    Evolution of molecular packing and rheology in asphalt binder during rejuvenation,
    Fuel 222 (2018) 457-464 ( abstract )
  411. Zhong-Qiu Liu, Xian-Yong Wei, Fang-Jing Liu, Bao-Jun Wang, Zhi-Min Zong,
    Temperature-controlled hydrogenation of anthracene over nickel nanoparticles supported on attapulgite powder,
    Fuel 223 (2018) 222-229 ( abstract )
  412. Yingju Yang, Jing Liu⁎, Zhen Wang, Feng Liu,
    A skeletal reaction scheme for selective catalytic reduction of NOx with NH3 over CeO2/TiO2 catalyst,
    Fuel Processing Technology 174 (2018) 17-25 ( abstract )
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    Surface functionalization of coal and quartz with aniline: A study on work function and frictional charge,
    Powder Technology 338 (2018) 233-242 ( abstract )
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    Search for potential precursors for Si-atomic layer deposition - A quantum chemical study,
    Materials Letters 216 (2018) 189-192 ( abstract )
  415. 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 )
  416. Mehdi D. Esrafili,
    Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study,
    Solid State Communications 284-286 (2018) 35-39 ( abstract )
  417. Jian-Houng Chen, Hsin-Tsung Chen,
    Computational explanation for interaction between amino acid and nitrogen-containing graphene,
    Theoretical Chemistry Accounts 137 (2018) 176 ( abstract )
  418. A. A. Soqaka, C. Esterhuysen and A. Lemmerer,
    Prevalent polymorphism in benzo­phenones,
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    Ternary complex formation in the system Ni(II) with picolinic acid and selected amino acids: Solution studies, isolation and computational calculations,
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    A non-innocent salen naphthalene ligand and its Co2+, Ni2+ and Cu2+ metal complexes: Structural, electrochemical, and spectroscopic characterization and computational studies,
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    Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel 6-aminouracil building block: Structures, topologies, non-covalent interactions, magnetism, and antibacterial activity,
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    Ground state charge transfer complex formation of some metalloporphyrins with aromatic solvents: Further theoretical and experimental investigations,
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    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 )
  424. 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 )
  425. 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 )
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    Research on the differences between 2-(2-Chlorophenyl)benzimidazole and 2-(4-Chlorophenyl)benzimidazole based on terahertz time domain spectroscopy,
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    Design of butterfly type organic dye sensitizers with double electron donors: The first principle study,
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    The Influence of Aromaticity in Gas Chromatography Retention: The Case of Polycyclic Aromatic Sulfur Heterocycles,
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    MWCNT for ambient urea synthesis,
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    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 )
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    Current Applied Physics 18 (2018) 61-67 ( abstract )
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    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 )
  437. Gang Zhao, Meng Li,
    Ni-doped MoS2 biosensor: a promising candidate for early diagnosis of lung cancer by exhaled breathe analysis,
    Applied Physics A 124 (2018) 751 ( abstract )
  438. Ruishen Meng, Xiang Sun, Daoguo Yang, Jiading Bao, Xianping Chen,
    Two dimensional XAs (X = Si, Ge, Sn) monolayers as promising photocatalysts for water splitting hydrogen production with high carrier mobility,
    Applied Materials Today 13 (2018) 276-284 ( abstract )
  439. 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 )
  440. 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 )
  441. 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 )
  442. Yang Zhao, Weiqing Zhang, Huiming Yin, Jia He, Yi Ding,
    Surface alloying of Pt monolayer on nanoporous gold for enhanced oxygen reduction,
    Electrochimica Acta 274 (2018) 9-15 ( abstract )
  443. Xin Chen and Tingting Chen,
    DFT Prediction of the Catalytic Oxygen Reduction Activity and Poisoning-Tolerance Ability on a Class of Fe/S/C Catalysts,
    Journal of the Electrochemical Society 165 (2018) F334-F337 ( article )
  444. H. Lgaz, R. Salghi, Ismat H. Ali,
    Corrosion Inhibition Behavior of 9-Hydroxyrisperidone as a Green Corrosion Inhibitor for Mild Steel in Hydrochloric Acid: Electrochemical, DFT and MD Simulations Studies,
    International Journal of Electrochemical Science 13 (2018) 250-264 ( article )
  445. Ismat H. Ali, Riadh Marzouki, Youssef Ben Smida, Ameni Brahmia, Mohamed Faouzi Zid,
    Inhibition Effect of Coleus forskohlii leaf extract on Steel Corrosion in 1.0 M HCl Solution: Experimental and Theoretical Approaches,
    International Journal of Electrochemical Science 13 (2018) 11580-11595 ( article )
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    Probing the activity of pure and N-doped fullerenes towards oxygen reduction reaction by density functional theory,
    Carbon 126 (2018) 53-57 ( abstract )
  447. Huilong Dong, Yujin Ji, Tingjun Hou, Youyong Li,
    Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries,
    Carbon 126 (2018) 580-587 ( abstract )
  448. Xilin Zhang, Zongxian Yang, Zhansheng Lu, Weichao Wang,
    Bifunctional CoNx embedded graphene electrocatalysts for OER and ORR: A theoretical evaluation,
    Carbon 130 (2018) 112-119 ( abstract )
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    Nitrogen-doped graphene supported copper catalysts for methanol oxidative carbonylation: Enhancement of catalytic activity and stability by nitrogen species,
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    The particular phase transformation during graphene fluorination process,
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    Design strategy of a graphene based bio-sensor for glucose,
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    Powder metallurgy template growth of 3D N-doped graphene foam as binder-free cathode for high-performance lithium/sulfur battery,
    Carbon 137 (2018) 368-378 ( abstract )
  453. Quan Zhang, Minhua Zhang, Tomasz Wiltowski,
    Oxidation of carbon by gaseous metal oxide: A multi-path mechanism study,
    Carbon 139 (2018) 258-270 ( abstract )
  454. Kimal Chandula Wasalathilake, Godwin A. Ayoko, Cheng Yan,
    Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation,
    Carbon 140 (2018) 276-285 ( abstract )
  455. Vladimir A. Basiuk & Elena V. Basiuk,
    Noncovalent complexes of Ih-C80 fullerene with phthalocyanines,
    Fullerenes, Nanotubes and Carbon Nanostructures 26 (2018) 69-75 ( abstract )
  456. Vladimir A. Basiuk, Diana E. Tahuilan-Anguiano, Victor Meza-Laguna, Taras Yu. Gromovoy & Elena V. Basiuk,
    Reactions of microcrystalline fullerene C60 with amino and aza macrocyclic ligands under solvent-free conditions,
    Fullerenes, Nanotubes and Carbon Nanostructures 26 (2018) 491-501 ( abstract )
  457. Juan Ren, Ning C. Zhang, Qi J. Liu & Bin Tang,
    First principle study on cobalt-decorated graphyne for hydrogen storage,
    Fullerenes, Nanotubes and Carbon Nanostructures 26 (2018) 643-648 ( abstract )
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    Exploring the role of the spacers and acceptors on the triphenylamine-based dyes for dye-sensitized solar cells,
    International Journal of Hydrogen Energy 43 (2018) 4691-4705 ( abstract )
  459. Byeong Soo Shin, Chang Won Yoon, Sang Kyu Kwak, Jeong Won Kang,
    Thermodynamic assessment of carbazole-based organic polycyclic compounds for hydrogen storage applications via a computational approach,
    International Journal of Hydrogen Energy 43 (2018) 12158-12167 ( abstract )
  460. Irem O. Alp, Sezgin Aydin, Yasemin O. Ciftci,
    First-principles hydrogen adsorption properties of Li-decorated ThMoB4-type graphene,
    International Journal of Hydrogen Energy 43 (2018) 16117-16127 ( abstract )
  461. Pingping Liu, Fangming Liu, Qiming Wang, Qian Ma,
    DFT simulation on hydrogen storage property over Sc decorated B38 fullerene,
    International Journal of Hydrogen Energy 43 (2018) 19540-19546 ( abstract )
  462. Xilin Zhang, Zongxian Yang, Xue Yang, Yile Wang, Zhansheng Lu,
    Engineering the activity of CoNx-graphene for hydrogen evolution,
    International Journal of Hydrogen Energy 43 (2018) 20573-20579 ( abstract )
  463. Zeynel Ozturk,
    Hydrogen storage on lithium modified silica based CHAbazite type zeolite, A computational study,
    International Journal of Hydrogen Energy 43 (2018) 22365-22376 ( abstract )
  464. Lei Zhang, Lei Xu, Qingfang Li, Jing Su, Jingfa Li,
    Double-edged sword effects of cation rotation and additive passivation on perovskite solar cell performance: an ab initio investigation,
    Solar Energy Materials and Solar Cells 186 (2018) 349-355 ( abstract )
  465. Meiling Xiao et al.,
    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 )
  466. Jing Xu et al.,
    Promoting lithium polysulfide/sulfide redox kinetics by the catalyzing of zinc sulfide for high performance lithium-sulfur battery,
    Nano Energy 51 (2018) 73-82 ( abstract )
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    Ambient N2 fixation to NH3 at ambient conditions: Using Nb2O5 nanofiber as a high-performance electrocatalyst,
    Nano Energy 52 (2018) 264-270 ( abstract )
  468. Rui Gao, Dongpeng Yan,
    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 )
  469. Xuan Peng et al.,
    Pyridine-induced interfacial structural transformation of tetraphenylethylene derivatives investigated by scanning tunneling microscopy,
    Nano Research 11 (2018) 5823-5834 ( 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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    Some properties of a new D-π-A dye based on hydroxyl-methoxybenzene donor and isophorone acceptor moiety: Effects of anion, ethylamine and temperature,
    Dyes and Pigments 159 (2018) 158-165 ( abstract )
  472. Qingxiao Zhou et al.,
    Adsorption of 2, 3, 7, 8-tetrachlorodibenzao-p-dioxin (TCDD) on graphane decorated with Ni and Cu: A DFT study,
    Vacuum 149 (2018) 53-59 ( abstract )
  473. Jianbo Hu, Yang Liu, Jing Liu, Chenkai Gu, Dawei Wu,
    High CO2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand,
    Microporous and Mesoporous Materials 256 (2018) 25-31 ( abstract )
  474. Jamelah S. Al-Otaibi, Yahya Wasli, Tarek M. ELGogary,
    Theoretical and experimental studies on anticancer drug mitoxantrone,
    Journal of Molecular Structure 1173 (2018) 837-847 ( abstract )
  475. 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 )
  476. Yuqing Wang, Xue Wu, Jijun Zhao,
    Structural Evolution and Superatoms in Molybdenum Atom Stabilized Boron Clusters: MoBn (n=10-24),
    Journal of Cluster Science 29 (2018) 847-852 ( abstract )
  477. Juan Cheng, Jin Lv, Hai Shun Wu,
    Structural, Electronic and Tunable Magnetic Properties of Transition Metal Doped Rh8 Cluster from First Principles Calculation,
    Journal of Cluster Science 29 (2018) 921-932 ( abstract )
  478. 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,
    Journal of Theoretical and Computational Chemistry 17 (2018) 1850002 ( abstract )
  479. Lihui Sun, Jifan Hu,
    Adsorption of O2 on the M doped (M=Fe, Co, Al, Cu, and Zn) SiC sheets: DFT study,
    Computational Condensed Matter 16 (2018) e00323 ( abstract )
  480. Pei-Ying Huo, Xiu-Rong Zhang, Zhi-Cheng Yu, Kun Gao and Jun Zhu,
    DFT Study of CO2 Adsorption of CumCon(m+n=2-7) Clusters,
    Surface Review and Letters 25 (2018) 1950008 ( abstract )
  481. Xiaoming Yuan, Yanqi Yang, Juan Guo, Daohan Ge and Ping Yang,
    Investigation on field-emission properties of graphdiyne-ZnO composite,
    Modern Physics Letters B 32 (2018) 1850285 ( abstract )
  482. Zhi Li and Zhen Zhao,
    Configurations, electronic and spin properties of FeN adsorbed HNCO,
    Modern Physics Letters B 32 (2018) 1850414 ( abstract )
  483. Zhicheng Yu, Xiurong Zhang, Kun Gao and Peiying Huo,
    Structures and electronic properties of WmCunH2 (m+n ≤ 7) clusters,
    International Journal of Modern Physics B 32 (2018) 1850209 ( abstract )
  484. Zhen Zhao, Zhi Li, Qi Wang and Ji-Long Qi,
    First-principles study on the structures and electronic properties of the PbnI and PbnI2 (n = 1-6) clusters,
    International Journal of Modern Physics B 32 (2018) 1850259 ( abstract )
  485. R. Shan, Jin Lv and H. S. Wu,
    Structural, electronic and magnetic properties of small FemVn (m + n ≤ 6) clusters: First-principles calculation,
    International Journal of Modern Physics B 32 (2018) 1850295 ( abstract )
  486. Qingxiao Zhou et al.,
    Adsorption behavior of O2 on vacancy-defected graphene with transition-metal dopants: A theoretical study,
    International Journal of Modern Physics B 32 (2018) 1850304 ( abstract )
  487. Xiao-Qin Feng, Hong-Xia Lu, Jian-Ming Jia and Chang-Shun Wang,
    Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations,
    International Journal of Modern Physics B 32 (2018) 1850348 ( abstract )
  488. S. J. Qu et al.,
    Microstructural evolution and high-temperature oxidation mechanisms of a titanium aluminide based alloy,
    Acta Materialia 148 (2018) 300-310 ( abstract )
  489. Kefeng Xie, Qiangqiang Jia, Yizhe Wang, Wenxue Zhang and Jingcheng Xu,
    The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations,
    Materials 11 (2018) 179 ( abstract )
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    Unravelling the interface of Co-Pi/Ag/Fe2O3 and Ni-Pi/Ag/Fe2O3 heterostructures for enhanced solar water splitting,
    Molecular Simulation 44 (2018) 1387-1392 ( abstract )
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    Effects of the preassembly of benzohydroxamic acid with Fe (III) ions on its adsorption on cassiterite surface,
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    Pyrazoline derivatives as possible corrosion inhibitors for mild steel in acidic media: A combined experimental and theoretical approach,
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    Comparative study of the application of traditional and novel extractants for the separation of metals from MSWI fly ash leachates,
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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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    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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    Light induced DNA-functionalized TiO2 nanocrystalline interface: Theoretical and experimental insights towards DNA damage detection,
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    Cloning of cDNA sequences encoding cowpea (Vigna unguiculata) vicilins: Computational simulations suggest a binding mode of cowpea vicilins to chitin oligomers,
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    Porous hexagonal boron oxide monolayer with robust wide band gap: A computational study,
    FlatChem 9 (2018) 27-32 ( abstract )
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    Activity and selectivity of Ni nanoclusters in the selective hydrogenation of acetylene: A computational investigation,
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    Ethanol conversion reaction over M/ZrO2 (M = Mg, Ca, Sr, and Ba) catalysts: effect of alkaline earth metal introduction,
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    Inhibitive Action of New Synthesized Cationic Surfactant with Free Hydroxyl Group on the C1018 Steel Corrosion: Experimental and Theoretical Investigations,
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    How methoxy groups change nature of the thiophene based heterocyclic chalcones from p-channel to ambipolar transport semiconducting materials,
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