BIOVIA Materials Studio

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

DMol3 Scientific References - 2018

  1. Hongliang Li et al.,
    Synergetic interaction between neighbouring platinum monomers in CO2 hydrogenation,
    Nature Nanotechnology 13 (2018) 411-417 ( abstract )
  2. Yumin Chen et al.,
    Single-molecule insights into surface-mediated homochirality in hierarchical peptide assembly,
    Nature Communications 9 (2018) 2711 ( abstract )
  3. Weibin Qiu et al.,
    High-performance artificial nitrogen fixation at ambient conditions using a metal-free electrocatalyst,
    Nature Communications 9 (2018) 3485 ( abstract )
  4. Zhenxin Zhang et al.,
    A zeolitic vanadotungstate family with structural diversity and ultrahigh porosity for catalysis,
    Nature Communications 9 (2018) 3789 ( abstract )
  5. Xiaobo Shang et al.,
    Chiral self-sorted multifunctional supramolecular biocoordination polymers and their applications in sensors,
    Nature Communications 9 (2018) 3933 ( abstract )
  6. 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 )
  7. Xuanjun Dai and Daohan Ge,
    Numerical investigation on the field emission properties of N-doped graphdiyne-C60 nanostructures,
    AIP Advances 8 (2018) 015320 ( abstract )
  8. Ying Zhang, Yalong Li, Zhaolun Cui, Dachang Chen, and Xiaoxing Zhang,
    Simulation and experiment on the catalytic degradation of high-concentration SF6 on TiO2 surface under UV light,
    AIP Advances 8 (2018) 055215 ( abstract )
  9. Lijun Yi,
    Temperature dependence bending rigidity of 2D membranes: Graphene as an example,
    AIP Advances 8 (2018) 075104 ( abstract )
  10. 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 )
  11. 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 )
  12. 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 )
  13. 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 )
  14. 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 )
  15. Peng Zhang et al.,
    Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots,
    RSC Advances 8 (2018) 531-536 ( abstract )
  16. 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 )
  17. 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 )
  18. Shou-Kui Miao et al.,
    Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications,
    RSC Advances 8 (2018) 3250-3263 ( abstract )
  19. 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 )
  20. Yu Hong et al.,
    Interaction of oxalic acid with methylamine and its atmospheric implications,
    RSC Advances 8 (2018) 7225-7234 ( abstract )
  21. Hai Wang, Peng Zhang, Panpan Zhou, Renwei Xu and Yu Tang,
    Studies on metal charge density and band gap characteristics produced by the (nBuCp)2ZrCl2 compound and its reaction mechanism,
    RSC Advances 8 (2018) 18406-18417 ( abstract )
  22. Qiaoling Li et al.,
    Removal of Cr(III)/Cr(VI) from wastewater using defective porous boron nitride: a DFT study,
    Inorganic Chemistry Frontiers 5 (2018) 1933-1940 ( abstract )
  23. 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 )
  24. 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 )
  25. 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 )
  26. 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 )
  27. 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 )
  28. 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 )
  29. 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 )
  30. 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 )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. 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 )
  36. 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 )
  37. F. W. Tang et al.,
    Modeling of Li diffusion in nanocrystalline Li–Si anode material,
    Physical Chemistry Chemical Physics 20 (2018) 7132-7139 ( abstract )
  38. 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 )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. 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 )
  44. 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 )
  45. 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 )
  46. 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 )
  47. 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 )
  48. 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 )
  49. 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 )
  50. 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 )
  51. 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 )
  52. 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 )
  53. 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 )
  54. 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) 5430-54397 ( abstract )
  55. 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 )
  56. 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 )
  57. 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 )
  58. 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 )
  59. 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 )
  60. 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 )
  61. 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 )
  62. 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 )
  63. 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 )
  64. 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 )
  65. 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 )
  66. 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 )
  67. 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 )
  68. 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 )
  69. 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 )
  70. Yunsong Li and Yue Qi,
    Transferable Self-Consistent Charge Density Functional Tight-Binding Parameters for Li–Metal and Li-Ions in Inorganic Compounds and Organic Solvents,
    Journal of Physical Chemistry C 122 (2018) 10755-10764 ( abstract )
  71. 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 )
  72. Di Wu et al.,
    Low-Energy Structures and Electronic Properties of Large-Sized SiN Clusters (N = 60, 80, 100, 120, 150, 170),
    Journal of Physical Chemistry C 122 (2018) 11086-11095 ( abstract )
  73. Tuhin Suvra Khan, Sonit Balyan, Sourabh Mishra, Kamal K. Pant, and M. Ali Haider,
    Mechanistic Insights into the Activity of Mo-Carbide Clusters for Methane Dehydrogenation and Carbon–Carbon Coupling Reactions To Form Ethylene in Methane Dehydroaromatization,
    Journal of Physical Chemistry C 122 (2018) 11754-11764 ( abstract )
  74. Jia Fu, Xiang Feng, Yibin Liu, Honghong Shan, and Chaohe Yang,
    Mechanistic Insights into the Pore Confinement Effect on Bimolecular and Monomolecular Cracking Mechanisms of N-Octane over HY and HZSM-5 Zeolites: A DFT Study,
    Journal of Physical Chemistry C 122 (2018) 12222-12230 ( abstract )
  75. 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 )
  76. 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 )
  77. 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 )
  78. 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 )
  79. 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 )
  80. 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 )
  81. 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 )
  82. 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 )
  83. Shengsheng Cui et al.,
    A Three‐Dimensional Capsule‐like Carbon Nanocage as a Segment Model of Capped Zigzag [12,0] Carbon Nanotubes: Synthesis, Characterization, and Complexation with C70,
    Angewandte Chemie-International Edition 57 (2018) 9330-9335 ( abstract )
  84. 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 )
  85. Xian Tang et al.,
    Fluorination‐Enhanced Ambient Stability and Electronic Tolerance of Black Phosphorus Quantum Dots,
    Advanced Science 5 (2018) 1800420 ( abstract )
  86. 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 )
  87. 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 )
  88. Heipeng Chen et al.,
    Solid-phase hydrogen in a magnesium–carbon composite for efficient hydrogenation of carbon disulfide,
    Journal of Materials Chemistry A 6 (2018) 3055-3062 ( abstract )
  89. 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 )
  90. Benxia Li et al.,
    Interfacial synergism of Pd-decorated BiOCl ultrathin nanosheets for the selective oxidation of aromatic alcohols,
    Journal of Materials Chemistry A 6 (2018) 6344-6355 ( abstract )
  91. 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 )
  92. Chao Wu et al.,
    Construction of a stable lithium sulfide membrane to greatly confine polysulfides for high performance lithium–sulfur batteriess,
    Journal of Materials Chemistry A 6 (2018) 8655-8661 ( abstract )
  93. Teng Gong et al.,
    A stable electron-deficient metal–organic framework for colorimetric and luminescence sensing of phenols and anilines,
    Journal of Materials Chemistry A 6 (2018) 9236-9244 ( abstract )
  94. Xiaofang Li et al.,
    Me–N–C (Me = Fe, Cu, and Co) nanosheet as a promising charge-controlled CO2 capture material,
    Journal of Materials Chemistry A 6 (2018) 12404-12410 ( abstract )
  95. 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 )
  96. 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 )
  97. 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 )
  98. Thakur Prasad Yadav et al.,
    Liquid Exfoliation of Icosahedral Quasicrystals,
    Advanced Functional Materials 28 (2018) 1801181 ( abstract )
  99. 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 )
  100. Prasanta Baishya, Deepankar Nath, Pakiza Begum, Ramesh C. Deka, Tarun K. Maji,
    Effects of wheat gluten protein on the properties of starch based sustainable wood polymer nanocomposites,
    European Polymer Journal 100 (2018) 137-145 ( abstract )
  101. Kai Ma, Lin Zhao, Zheng Jiang, Yuying Huang, Xueping Sun,
    Adsorption characteristics of Cr (III) onto starch‐graft‐poly(acrylic acid)/organo‐modifed zeolite 4A composite: A novel path to the adsorption mechanisms,
    Polymer Composites 39 (2018) 1223-1233 ( abstract )
  102. Shuai Liu et al.,
    Transformation of H-Aggregates and J-Dimers of Water-Soluble Tetrakis (4-carboxyphenyl) Porphyrin in Polyion Complex Micelles,
    Polymers 10 (2018) 494 ( abstract )
  103. Matthew Neurock, Wilfred T. Tysoe,
    Effect of Coverage on Catalytic Selectivity and Activity on Metallic and Alloy Catalysts; Vinyl Acetate Monomer Synthesis,
    Topics in Catalysis 61 (2018) 722-735 ( abstract )
  104. 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 )
  105. Peng Zhang et al.,
    First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks,
    Catalysis Science & Technology 8 (2018) 3666-3674 ( abstract )
  106. 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 )
  107. 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 )
  108. 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 )
  109. Wen Wu Xu, Xiao Cheng Zeng and Yi Gao,
    The structural isomerism in gold nanoclusters,
    Nanoscale 10 (2018) 9476-9483 ( abstract )
  110. Pu Wang et al.,
    A revisit to the structure of Au20(SCH2CH2Ph)16: a cubic nanocrystal-like gold kernel,
    Nanoscale 10 (2018) 10357-10364 ( abstract )
  111. Ming-Jun Sun, Xinrui Cao and Zexing Cao,
    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 )
  112. Hongbo Qin, Chuang Feng, Xinghe Luan, Daoguo Yang,
    First-principles investigation of adsorption behaviors of small molecules on penta-graphene,
    Nanoscale Research Letters 13 (2018) 264 ( abstract )
  113. Felix Hanke et al.,
    The simplest supramolecular helix,
    Chemical Communications 54 (2018) 6012-6015 ( abstract )
  114. Xi Chen et al.,
    Three Cd(II) coordination polymers constructed from a series of multidentate ligands derived from cyclotriphosphazene: synthesis, structures and luminescence properties,
    CrystEngComm 20 (2018) 3535-3542 ( abstract )
  115. Pragati Malik, Rita Kakkar,
    Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study,
    Journal of Nanoparticle Research 20 (2018) 114 ( abstract )
  116. Xin Chen, Junwei Zhou, Shuangjing Chen, Hui Zhang,
    Catalytic performance of M@Ni (M = Fe, Ru, Ir) core−shell nanoparticles towards ammonia decomposition for COx -free hydrogen production,
    Journal of Nanoparticle Research 20 (2018) 148 ( abstract )
  117. 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 )
  118. 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 )
  119. 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 )
  120. Xiuping Liu et al.,
    Anionic NbO-type copper organic framework decorated with carboxylate groups for light hydrocarbons separation under ambient conditions,
    Journal of Materials Science 53 (2018) 8866-8877 ( abstract )
  121. Xin Xiang, Guikai Zhang, Tao Tang,
    Fe effect on the process of intrinsic point defects in α-Al2O3,
    Journal of Materials Science 53 (2018) 11194-11203 ( abstract )
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    A comparative DFT study on the dehydrogenation of methanol on Rh(100) and Rh(110),
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    Theoretical investigation of organotin(IV) complexes of substituted benzohydroxamic acids,
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    Key heptagon-containing metallofullerene intermediates in the LaSc2N@D5h(6)-C80 formation pathway: A theoretical study,
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    Theoretical study on electronic properties of curved graphene quantum dots,
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    On the role of oxocarbenium ions formed in Brønsted acidic condition on γ-Al2O3 surface in the ring-opening of γ-valerolactone,
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    DFT study of imidazoles adsorption on the grain boundary of Cu (100) surface,
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    Experimental and Molecular Simulation Studies on Ethanol Conversion to Propylene Over Different Zeolite Catalyst,
    Catalysis Letters 148 (2018) 1768-1774 ( abstract )
  249. Hai Wang, Peng Zhang, Panpan Zhou, Renwei Xu, Yu Tang,
    Factors Affecting Dehydrogenation and Catalytic Activity: Methyl Substituent,
    Catalysis Letters 148 (2018) 2683-2695 ( abstract )
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    A DFT Study of Methanol Synthesis from CO2 Hydrogenation on the Pd(111) Surface,
    Catalysis Letters 148 (2018) 2935-2944 ( abstract )
  251. Minhua Zhang, Heyuan Huang, Yingzhe Yu,
    Water Adsorption and Decomposition on Co(0001) Surface: A Computational Study,
    Catalysis Letters 148 (2018) 3126-3133 ( abstract )
  252. Xuejing Yang, Qiang Hu, Xiuli Hou, Jianli Mi, Peng Zhang,
    Oxygen reduction reaction on M3(hexaiminobenzene)2: A density function theory study,
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    Combining the Single-Atom Engineering and Ligand-Exchange Strategies: Obtaining the Single-Heteroatom-Doped Au16Ag1(S-Adm)13 Nanocluster with Atomically Precise Structure,
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    Phototriggered Mechanical Movement in A Bipyridinium-based Coordination Polymer Powered by Electron Transfer,
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    Th-Based Endohedral Metallofullerenes: Anomalous Metal Position and Significant Metal-Cage Covalent Interactions with the Involvement of Th 5f Orbitals,
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  257. Kurt H. Nienaber, Susan Nehzati, Julien J. H. Cotelesage, Ingrid J. Pickering, and Graham N. George,
    X-ray-Induced Photoreduction of Hg(II) in Aqueous Frozen Solution Yields Nearly Monatomic Hg(0),
    Inorganic Chemistry 57 (2018) 8205-8210 ( abstract )
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    A Photochemically Generated Selenyl Free Radical Observed by High Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy,
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    ACS Nano 12 (2018) 1887-1893 ( abstract )
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    Nanotribological Study of Supramolecular Template Networks Induced by Hydrogen Bonds and van der Waals Forces,
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    Fractionation of dibenzofurans during subsurface petroleum migration: Based on molecular dynamics simulation and reservoir geochemistry,
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    Chemical Geology 494 (2018) 109-116 ( abstract )
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    Ultrathin MoS2 nanosheets tightly anchoring onto nitrogen-doped graphene for enhanced lithium storage properties,
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    Ozone-assisted regeneration of magnetic carbon nanotubes for removing organic water pollutants,
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    Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations,
    Chemical Engineering Journal 338 (2018) 92-98 ( abstract )
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    Deciphering acetaminophen electrical catalytic degradation using single-form S doped graphene/Pt/TiO2,
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    The cost-effective Cu-based catalysts for the efficient removal of acetylene from ethylene: The effects of Cu valence state, surface structure and surface alloying on the selectivity and activity,
    Chemical Engineering Journal 351 (2018) 732-746 ( abstract )
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    A DFT study on the failure mechanism of Al2O3 film by various point defects in solution,
    Chemical Physics 504 (2018) 48-56 ( abstract )
  273. Yafei Zhang, Xinlu Cheng,
    Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study,
    Chemical Physics 505 (2018) 26-33 ( abstract )
  274. Yu-ying Zhang,
    A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide,
    Chemical Physics 507 (2018) 19-27 ( abstract )
  275. Rui Zhang et al.,
    An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters,
    Chemical Physics 507 (2018) 44-50 ( abstract )
  276. 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 )
  277. Peng Zhang et al.,
    Tunable electronic properties of silicene/GaP heterobilayer: Effects of electric field or biaxial tensile strain,
    Chemical Physics Letters 700 (2018) 114-121 ( abstract )
  278. Lianyang Zhang et al.,
    Selective hydrogenation of p-chloronitrobenzene on nanosized gold clusters: A theoretical study,
    Chemical Physics Letters 703 (2018) 23-28 ( abstract )
  279. Xiangxiang Sun, Pu Wang, Lin Xiong, Yong Pei,
    Theoretical prediction of a new stable structure of Au28(SR)20 cluster,
    Chemical Physics Letters 704 (2018) 68-75 ( abstract )
  280. Mehdi D. Esrafili,
    BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study,
    Chemical Physics Letters 705 (2018) 44-49 ( abstract )
  281. Mosayeb Naseri,
    Investigation on the stability and electronic properties of Penta-XP5 (X=Al, Ga, In) monolayer semiconductors by using first principles calculations,
    Chemical Physics Letters 706 (2018) 99-106 ( abstract )
  282. Mosayeb Naseri, M.M. Abutalib, Majid Alkhambashi, Khaled Salehi, Ahmed Farouk,
    Density functional theory based prediction of a new two-dimensional TeSe2 semiconductor: A case study on the electronic properties,
    Chemical Physics Letters 707 (2018) 160-164 ( abstract )
  283. Mehdi D. Esrafili,
    N2O+CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study,
    Chemical Physics Letters 708 (2018) 94-99 ( abstract )
  284. M.M. Abutalib,
    A new antimony carbide monolayer: An indirect semiconductor with a tunable band gap,
    Chemical Physics Letters 708 (2018) 188-193 ( abstract )
  285. Qi Liang Lu, Qi Quan Luo,
    Al doped boron clusters: Planar B19Al,
    Chemical Physics Letters 710 (2018) 26-30 ( abstract )
  286. Jiaming Ni et al.,
    Theoretical investigation of the sensing mechanism of the pure graphene and AL,B,N,P doped mono-vacancy graphene-based methane,
    Chemical Physics Letters 710 (2018) 221-225 ( abstract )
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    Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds,
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    A Novel Bioresidue to Compatibilize Sodium Montmorillonite and Linear Low Density Polyethylene,
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    Decomposition Properties of C4F7N/N2 Gas Mixture: An Environmentally Friendly Gas to Replace SF6,
    Industrial & Engineering Chemistry Research 57 (2018) 5173-5182 ( abstract )
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    Density Functional Theory Investigation on the Synthesis Mechanism of Vinyl Acetate from Acetylene and Acetic Acid Catalyzed by Ordered Mesoporous Carbon-Supported Zinc Acetate,
    Industrial & Engineering Chemistry Research 57 (2018) 7363-7373 ( abstract )
  291. Wen-Jing Chen, Xiao-Qing Liu, Shun Zhang, and Hong Jiang,
    Preparation of Gap-Controlled Monodispersed Ag Nanoparticles by Amino Groups Grafted on Silica Microspheres as a SERS Substrate for the Detection of Low Concentrations of Organic Compounds,
    Industrial & Engineering Chemistry Research 57 (2018) 7855-7865 ( abstract )
  292. Li-Hsin Wang, Chieh-Ming Hsieh,and Shiang-Tai Lin,
    Prediction of Gas and Liquid Solubility in Organic Polymers Based on the PR+COSMOSAC Equation of State,
    Industrial & Engineering Chemistry Research 57 (2018) 10628-10639 ( abstract )
  293. 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 )
  294. 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 )
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    Adsorption behavior of CO2 on pristine and doped phosphorenes: A dispersion corrected DFT study,
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    Molecular design of high performance zwitterionic liquids for enhanced heavy-oil recovery processes,
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    Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study,
    Journal of Molecular Graphics and Modelling 82 (2018) 101-107 ( abstract )
  298. 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 )
  299. Jiyaul Haque, Vandana Srivastava, Dheeraj S. Chauhan, Hassane Lgaz, and Mumtaz A. Quraishi,
    Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach,
    ACS Omega 3 (2018) 5654–5668 ( abstract )
  300. Rasna Devi, Pakiza Begum, Pankaj Bharali, and Ramesh C. Deka,
    Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction,
    ACS Omega 3 (2018) 7086–7095 ( abstract )
  301. Farideh Pahlavan, Albert M. Hung, Mehdi Zadshir, Shahrzad Hosseinnezhad, and Ellie H. Fini,
    Alteration of π-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder,
    ACS Sustainable Chemistry & Engineering 6 (2018) 6554-6569 ( abstract )
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    Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO2 Capture Cases,
    ACS Sustainable Chemistry & Engineering 6 (2018) 12025–12035 ( abstract )
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    Cost‐Effective Palladium‐Doped Cu Bimetallic Materials to Tune Selectivity and Activity by using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene,
    ChemCatChem 10 (2018) 2424-2432 ( abstract )
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    Simple Route for the Synthesis of Highly Active Bimetallic Nanoparticle Catalysts with Immiscible Ru and Ni Combination by utilizing a TiO2 Support,
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    Experimental Assessment and Modeling of the Solubility of Malonic Acid in Different Solvents,
    Chemical Engineering & Technology 41 (2018) 1098-1107 ( abstract )
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    Enhanced Lithium Storage Capacity of a Tetralithium 1,2,4,5-Benzenetetracarboxylate (Li4C10H2O8) Salt Through Crystal Structure Transformation,
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    Bismuth Subcarbonate with Designer Defects for Broad-Spectrum Photocatalytic Nitrogen Fixation,
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    Band Gap Engineering and Room-Temperature Ferromagnetism by Oxygen Vacancies in SrSnO3 Epitaxial Films,
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    Tetraphenylethene-Induced Free Volumes for the Isomerization of Spiropyran toward Multifunctional Materials in the Solid State,
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    Theoretical evaluation of the interaction between C5-PFK molecule and Cu (1 1 1),
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    Trifluoromethyl group containing C3 symmetric coumarin-triazole based fluorometric tripodal receptors for selective fluoride ion recognition: A theoretical and experimental approach,
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    Insights into the interaction between C4F7N decomposition products and Cu (1 1 1), Ag (1 1 1) surface,
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    DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation,
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    Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies,
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    Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes,
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    B40 and M@B40 (M=Li and Ba) fullerenes as potential molecular sensors for acetone detection: A first-principles study,
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    Boosted electrochemical performance of Li2ZnTi3O8 enabled by ion-conductive Li2ZrO3 concomitant with superficial Zr-doping,
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    Effect of Ru crystal phase on the catalytic activity of hydrolytic dehydrogenation of ammonia borane,
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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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    Highly Efficient PVDF‐HFP/Colloidal Alumina Composite Separator for High‐Temperature Lithium‐Ion Batteries,
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    Controlling the Growth of Ni3S2 Anode with Tunable Sodium Storage,
    Advanced Materials Interfaces 5 (2018) 1701684 ( abstract )
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    Potential-induced reversible uptake/release of perchlorate from wastewater by polypyrrole@CoNi-layered double hydroxide modified electrode with proton-ligand effect,
    Journal of Colloid and Interface Science 523 (2018) 159-168 ( abstract )
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    Activation role of lead ions in benzohydroxamic acid flotation of oxide minerals: New perspective and new practice,
    Journal of Colloid and Interface Science 529 (2018) 150-160 ( abstract )
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    Materials genomics‐guided ab initio screening of MOFs with open copper sites for acetylene storage,
    AIChE Journal 64 (2018) 1389-1398 ( abstract )
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    Effect of aromatic nitrogen heterocycle treatment on the performance of perovskite solar cells,
    Japanese Journal of Applied Physics 57 (2018) 08RE08 ( abstract )
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    DFT Study for Supported Pt Catalysts Focusing on the Chemical Potential,
    e-Journal of Surface Science and Nanotechnology 16 (2018) 209-213 ( abstract )
  329. Toshiaki Taniike, Minoru Terano,
    High-precision Molecular Modelling for Ziegler-Natta Catalysts,
    Journal of the Japan Petroleum Institute 61 (2018) 182-190 ( abstract )
  330. 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,
    Solvent Extraction Research and Development, Japan 25 (2018) 59-69 ( abstract )
  331. Hui Li, Si‐Min Xu, Hong Yan, Lan Yang, Sailong Xu,
    Cobalt Phosphide Composite Encapsulated within N,P‐Doped Carbon Nanotubes for Synergistic Oxygen Evolution,
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    Charge‐Storage Aromatic Amino Compounds for Nonvolatile Organic Transistor Memory Devices,
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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 )
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    Lanthanide metals in the boron cages: Computational prediction of M@Bn (M=Eu, Gd; n=38, 40),
    International Journal of Quantum Chemistry 118 (2018) e25576 ( abstract )
  335. 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 )
  336. Francesco Caruso, Sarah Paumier, Miriam Rossi,
    X‐Ray Crystal Structure of Embelin and Its DFT Scavenging of Superoxide Radical,
    Journal of Computational Chemistry 39 (2018) 1143-1148 ( abstract )
  337. Seung‐Chul Lee et al.,
    Molecular Viscosity Sensors with Two Rotators for Optimizing the Fluorescence Intensity–Contrast Trade‐Off,
    Chemistry - A European Journal 24 (2018) 2888-2897 ( abstract )
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    Carbothermal Reduction Induced Ti3+ Self‐Doped TiO2/GQD Nanohybrids for High‐Performance Visible Light Photocatalysis,
    Chemistry - A European Journal 24 (2018) 4390-4398 ( abstract )
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    Ruthenium(II)−Bipyridine/NanoC3N4 Hybrids: Tunable Photochemical Properties by Using Exchangeable Alkali Metal Cations,
    Chemistry-an Asian Journal 13 (2018) 1348-1356 ( abstract )
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    MoS2/Graphene Nanosheets from Commercial Bulky MoS2 and Graphite as Anode Materials for High Rate Sodium‐Ion Batteries,
    Advanced Energy Materials 8 (2018) 1702383 ( abstract )
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    Carbon Monoxide Hydrogenation on Ice Surfaces,
    ChemPhysChem 19 (2018) 1382-1389 ( abstract )
  342. 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 )
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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 )
  347. 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 )
  348. 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 )
  350. 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 )
  351. 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 )
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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,
    Journal of the European Ceramic Society 38 (2018) 1210-1218 ( abstract )
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    Thin water films and particle morphology evolution in nanocrystalline MgO,
    Journal of the American Ceramic Society 101 (2018) 4994-5003 ( abstract )
  355. 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 )
  356. Hailong Li et al.,
    Adsorption and Oxidation of Elemental Mercury on Chlorinated ZnS Surface,
    Energy & Fuels 32 (2018) 7745-7751 ( abstract )
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    UV-Assisted Cataluminescent Sensor for Carbon Monoxide Based on Oxygen-Functionalized g-C3N4 Nanomaterials,
    Analytical Chemistry 90 (2018) 9598-9605 ( abstract )
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    Point-and-Shoot Strategy for Identification of Alcoholic Beverages,
    Analytical Chemistry 90 (2018) 9839-9844 ( abstract )
  359. 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 )
  360. 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 )
  361. 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 )
  362. 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 )
  363. 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 )
  364. 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 )
  365. Mosayeb Naseri, Jaafar Jalilian, Faribrz Parandin, Khaled Salehia,
    A new stable polycrystalline Be2C monolayer: A direct semiconductor with hexa-coordinate carbons,
    Physics Letters A 382 (2018) 2144-2148 ( abstract )
  366. A. A. Soqaka, C. Esterhuysen and A. Lemmerer,
    Prevalent polymorphism in benzo­phenones,
    Acta Crystallographica C 74 (2018) 465-471 ( abstract )
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