BIOVIA Materials Studio

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DMol3 Scientific References - 2019

  1. Zhiqi Zhang et al.,
    The simplest construction of single-site catalysts by the synergism of micropore trapping and nitrogen anchoring,
    Nature Communications 10 (2019) 1657 ( abstract )
  2. Y. Inatomi, Y. Kangawa, A. Pimpinelli, and T. L. Einstein,
    Kinetic-thermodynamic model for carbon incorporation during step-flow growth of GaN by metalorganic vapor phase epitaxy,
    Physical Review Materials 3 (2019) 013401 ( abstract )
  3. Naoki Miyazawa, Susumu Sakakibara, Masataka Hakamada & Mamoru Mabuchi,
    Electronic origin of antimicrobial activity owing to surface effect,
    Scientific Reports 9 (2019) 1091 ( abstract )
  4. Takahito Ohshiro et al.,
    Direct Analysis of Incorporation of an Anticancer Drug into DNA at Single-Molecule Resolution,
    Scientific Reports 9 (2019) 3886 ( abstract )
  5. Chuanchuan Zhang et al.,
    Static and dynamical isomerization of Cu38 cluster,
    Scientific Reports 9 (2019) 7564 ( abstract )
  6. Anusha Venkataraman, Po Zhang, and Chris Papadopoulos,
    Electronic transport in metal-molecular nanoelectronic networks: A density functional theory study,
    AIP Advances 9 (2019) 035122 ( abstract )
  7. Xiaoming Zhang et al.,
    The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method,
    RSC Advances 9 (2019) 7086-7093 ( abstract )
  8. Ping Huang et al.,
    Structural exploration of AuxM (M = Si, Ge, Sn; x = 9-12) clusters with a revised genetic algorithm,
    RSC Advances 9 (2019) 7432-7439 ( abstract )
  9. Baizhong Sun, Honglin Liang, Deyong Che, Hongpeng Liu and Shuai Guo,
    Mechanistic investigation of CO generation by pyrolysis of furan and its main derivatives,
    RSC Advances 9 (2019) 9099-9105 ( abstract )
  10. Yewon Kim et al.,
    Atomic layer deposition and tellurization of Ge–Sb film for phase-change memory applications,
    RSC Advances 9 (2019) 17291-17298 ( abstract )
  11. Shuai Guo, Honglin Liang, Deyong Che, Hongpeng Liu and Baizhong Sun,
    Quantitative study of the pyrolysis of levoglucosan to generate small molecular gases,
    RSC Advances 9 (2019) 18791-18802 ( abstract )
  12. Qian Wang, Yuan-Jun Gao, Ting-Ting Zhang, Juan Han and Ganglong Cui,
    QM/MM studies on luminescence mechanism of dinuclear copper iodide complexes with thermally activated delayed fluorescence,
    RSC Advances 9 (2019) 20786-20795 ( abstract )
  13. Fan Liu et al.,
    Systematic exploration of N, C configurational effects on the ORR performance of Fe–N doped graphene catalysts based on DFT calculations,
    RSC Advances 9 (2019) 22656-22667 ( abstract )
  14. D. Hinojosa-Romero, I. Rodriguez, A. Valladares, R. M. Valladares and A. A. Valladares,
    Ab initio Study of the Amorphous Cu-Bi System,
    MRS Advances 4 (2019) 81-86 ( abstract )
  15. Shouliang Yi, Bader Ghanem, Yang Liu, Ingo Pinnau and William J. Koros,
    Ultraselective glassy polymer membranes with unprecedented performance for energy-efficient sour gas separation,
    Science Advances 5 (2019) eaaw5459 ( abstract )
  16. Liang Huang, Jinxing Chen, Linfeng Gan, Jin Wang and Shaojun Dong,
    Single-atom nanozymes,
    Science Advances 5 (2019) eaav5490 ( abstract )
  17. Jing Zhang et al.,
    Reduction of interlayer friction between bilayer hexagonal boron nitride nanosheets induced by electron redistribution,
    Journal of Applied Physics 126 (2019) 035104 ( abstract )
  18. Xiaomei Ning et al.,
    Electronic synergism of pyridinic- and graphitic-nitrogen on N-doped carbons for the oxygen reduction reaction,
    Chemical Science 10 (2019) 1589-1596 ( abstract )
  19. Abdelaziz S. Fouda, Mohamed A. Ismail, Aliaa M. Temraz and Ashraf S. Abousalem,
    Comprehensive investigations on the action of cationic terthiophene and bithiophene as corrosion inhibitors: experimental and theoretical studies,
    New Journal of Chemistry 43 (2019) 768-789 ( abstract )
  20. Sergey V. Bondarchuk,
    A unified model of impact sensitivity of metal azides,
    New Journal of Chemistry 43 (2019) 1459-1468 ( abstract )
  21. Xin Song et al.,
    New insight into the reaction mechanism of carbon disulfide hydrolysis and the impact of H2S with density functional modeling,
    New Journal of Chemistry 43 (2019) 2347-2352 ( abstract )
  22. Jing Xu et al.,
    What is the effect of Sn and Mo oxides on gold catalysts for selective oxidation of benzyl alcohol?
    New Journal of Chemistry 43 (2019) 2591-2599 ( abstract )
  23. Xin Wen et al.,
    Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study,
    New Journal of Chemistry 43 (2019) 5766-5772 ( abstract )
  24. Xin Song et al.,
    Catalytic synthesis of non-carbon fuel NH3 from easily available N2 and H2O over FeO(100) surface: study of reaction mechanism using the density functional theory,
    New Journal of Chemistry 43 (2019) 10066-10072 ( abstract )
  25. Shiqun Wu et al.,
    Ga-Doped and Pt-Loaded Porous TiO2-SiO2 for Photocatalytic Nonoxidative Coupling of Methane,
    Journal of the American Chemical Society 141 (2019) 6592-6600 ( abstract )
  26. Seema Pande, Xingao Gong, Lai-Sheng Wang, and Xiao Cheng Zeng,
    Au60-: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au13,
    Journal of Physical Chemistry Letters 10 (2019) 1820-1827 ( abstract )
  27. Dariush Azizi and Faical Larachi,
    Surface Speciation of Brucite Dissolution in Aqueous Mineral Carbonation: Insights from Density-Functional Theory Simulations,
    Journal of Physical Chemistry A 123 (2019) 889-905 ( abstract )
  28. Linda I. Vogt et al.,
    Sulfur K-Edge X-ray Absorption Spectroscopy of Aryl and Aryl-Alkyl Sulfides,
    Journal of Physical Chemistry A 123 (2019) 2861-2866 ( abstract )
  29. Anne M. Chaka,
    Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by Ab Initio Thermodynamics,
    Journal of Physical Chemistry A 123 (2019) 2908-2923 ( abstract )
  30. Lei Zhang, Bo Wu, and Jingfa Li,
    Understanding Interactions between Lead Iodide Perovskite Surfaces and Lithium Polysulfide toward New-Generation Integrated Solar-Powered Lithium Battery: An ab Initio Investigation,
    Journal of Physical Chemistry C 123 (2019) 82-90 ( abstract )
  31. Yang-Xin Yu,
    Effect of Defects and Solvents on Silicene Cathode of Nonaqueous Lithium-Oxygen Batteries: A Theoretical Investigation,
    Journal of Physical Chemistry C 123 (2019) 205-213 ( abstract )
  32. Yulong Li et al.,
    Nitrogen-Doping Chemical Behavior of Graphene Materials with Assistance of Defluorination,
    Journal of Physical Chemistry C 123 (2019) 584-592 ( abstract )
  33. Huijuan Jing, Qiaohong Li, Jian Wang, Diwen Liu, and Kechen Wu,
    Theoretical Study of the Reverse Water Gas Shift Reaction on Copper Modified β-Mo2C(001) Surfaces,
    Journal of Physical Chemistry C 123 (2019) 1235-1251 ( abstract )
  34. Xiaomei Zhao, Pu Wang, Zhongyun Ma, and Yong Pei,
    Phenyl Ring Transfer Mechanism of Styrene Selective Oxidation to Phenyl Acetaldehyde on Gold Catalysts from Density Functional Theory (DFT) Studies,
    Journal of Physical Chemistry C 123 (2019) 1710-1719 ( abstract )
  35. Akshinthala Parameswari, Yarasi Soujanya, and G. Narahari Sastry,
    Functionalized Rutile TiO2(110) as a Sorbent To Capture CO2 through Noncovalent Interactions: A Computational Investigation,
    Journal of Physical Chemistry C 123 (2019) 3491-3504 ( abstract )
  36. Henrik Gronbeck and Clemens Barth,
    Revealing Carbon Phenomena at Palladium Nanoparticles by Analyzing the Work Function,
    Journal of Physical Chemistry C 123 (2019) 4360-4370 ( abstract )
  37. Jin-Feng Zhang et al.,
    Synergistic Catalytic Mechanism of Acidic Silanol and Basic Alkylamine Bifunctional Groups Over SBA-15 Zeolite toward Aldol Condensation,
    Journal of Physical Chemistry C 123 (2019) 4903-4913 ( abstract )
  38. Zhi-Wen Zhao et al.,
    Terminal Modulation in Search of a Balance between Hole Transport and Electron Transfer at the Interface for BODIPY-Based Organic Solar Cells,
    Journal of Physical Chemistry C 123 (2019) 6407-6415 ( abstract )
  39. Erol Yildirim et al.,
    Self-Organization of PEDOT:PSS Induced by Green and Water-Soluble Organic Molecules,
    Journal of Physical Chemistry C 123 (2019) 9745-9755 ( abstract )
  40. Congrong Yang et al.,
    Substituent Effect of Imidazolium Ionic Liquid: A Potential Strategy for High Coulombic Efficiency Al Battery,
    Journal of Physical Chemistry C 123 (2019) 11522-11528 ( abstract )
  41. Yanle Li et al.,
    Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO2(110) Substrate,
    Journal of Physical Chemistry C 123 (2019) 13739-13747 ( abstract )
  42. Sandeep Kumar, Surinder Pal Kaur, T. J. Dhilip Kumar,
    Hydrogen Trapping Efficiency of Li-Decorated Metal–Carbyne Framework: A First-Principles Study,
    Journal of Physical Chemistry C 123 (2019) 15046-15052 ( abstract )
  43. Masoumeh Mousavi, Elham H. Fini, Albert M. Hung,
    Underlying Molecular Interactions between Sodium Montmorillonite Clay and Acidic Bitumen,
    Journal of Physical Chemistry C 123 (2019) 15513-15522 ( abstract )
  44. Elena F. Sheka et al.,
    Computationally Supported Neutron Scattering Study of Natural and Synthetic Amorphous Carbons,
    Journal of Physical Chemistry C 123 (2019) 15841-15850 ( abstract )
  45. Riguang Zhang, Mifeng Xue, Baojun Wang, Lixia Ling, Maohong Fan,
    C2H2 Selective Hydrogenation over the M@Pd and M@Cu (M = Au, Ag, Cu, and Pd) Core–Shell Nanocluster Catalysts: The Effects of Composition and Nanocluster Size on Catalytic Activity and Selectivity,
    Journal of Physical Chemistry C 123 (2019) 16107-16117 ( abstract )
  46. Hui-Yan Zhao et al.,
    B12@Mg20B12: A Stable Molecular Pentakis Dodecahedron,
    Journal of Physical Chemistry C 123 (2019) 17639-17643 ( abstract )
  47. Di Wu et al.,
    Evolution of atomic structures of SnN, SnN, and SnNCl clusters (N = 4-20): Insight from ab initio calculations,
    The Journal of Chemical Physics 150 (2019) 174304 ( abstract )
  48. Sooyeon Kim, Maria C. Marcano, and Udo Becker,
    Mechanistic Study of Wettability Changes on Calcite by Molecules Containing a Polar Hydroxyl Functional Group and Nonpolar Benzene Rings,
    Langmuir 35 (2019) 2527-2537 ( abstract )
  49. Si-Qi Zhang et al.,
    Temperature-Triggered Self-Assembled Structural Transformation: From Pure Hydrogen-Bonding Quadrilateral Nanonetwork to Trihexagonal Structures,
    Langmuir 35 (2019) 6571-6577 ( abstract )
  50. Jinxiao Dou, Yongqi Zhao, Fengkui Yin, Hua Li, and Jianglong Yu,
    Mechanistic Study of Selective Absorption of NO in Flue Gas Using EG-TBAB Deep Eutectic Solvents,
    Environmental Science & Technology 53 (2019) 1031-1038 ( abstract )
  51. Zequn Yang et al.,
    Role of Sulfur Trioxide (SO3) in Gas-Phase Elemental Mercury Immobilization by Mineral Sulfide,
    Environmental Science & Technology 53 (2019) 3250-3257 ( abstract )
  52. Qixing Zhou et al.,
    Integrating Biolayer Interferometry, Atomic Force Microscopy, and Density Functional Theory Calculation Studies on the Affinity between Humic Acid Fractions and Graphene Oxide,
    Environmental Science & Technology 53 (2019) 3773-3781 ( abstract )
  53. Seyyed Salar Meshkat, Alimorad Rashidi, Zeinab Hoseini Dastgerdi, Mehdi D. Esrafili,
    Efficient DBT removal from diesel oil by CVD synthesized N-doped graphene as a nanoadsorbent: Equilibrium, kinetic and DFT study,
    Ecotoxicology and Environmental Safety 172 (2019) 89-96 ( abstract )
  54. Ashish K. Singh et al.,
    Eco-friendly disposal of expired anti-tuberculosis drug isoniazid and its role in the protection of metal,
    Journal of Environmental Chemical Engineering 7 (2019) 102971 ( abstract )
  55. Toshiyuki Sasaki, Mikiji Miyata, Seiji Tsuzuki, and Hisako Sato,
    Experimental and Theoretical Analysis of Two-Fold Helix-Based Chiral Crystallization by Confined Interhelical CH/π Contacts,
    Crystal Growth & Design 19 (2019) 1411-1417 ( abstract )
  56. Jennifer L. Bjorklund, Joseph W. Bennett, Tori Z. Forbes, Sara E. Mason,
    Modeling of MAl12 Keggin Heteroatom Reactivity by Anion Adsorption,
    Crystal Growth & Design 19 (2019) 2820-2829 ( abstract )
  57. Young Jin Sa et al.,
    Heterogeneous Co-N/C Electrocatalysts with Controlled Cobalt Site Densities for the Hydrogen Evolution Reaction: Structure-Activity Correlations and Kinetic Insights,
    ACS Catalysis 9 (2019) 83-97 ( abstract )
  58. Gentoku Takasao et al.,
    Machine Learning-Aided Structure Determination for TiCl4-Capped MgCl2 Nanoplate of Heterogeneous Ziegler-Natta Catalyst,
    ACS Catalysis 9 (2019) 2599-2609 ( abstract )
  59. Wanghui Zhao et al.,
    Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia,
    ACS Catalysis 9 (2019) 3419-3425 ( abstract )
  60. Jiarong Zhang et al.,
    Distinctive Two-Step Intercalation of Sr2+ into a Coordination Polymer with Record High 90Sr Uptake Capabilities,
    Chem 5 (2019) 977-994 ( abstract )
  61. Baoyu Liu et al.,
    Development of Iron Encapsulated Hollow Beta Zeolites for Ammonia Selective Catalytic Reduction,
    Industrial & Engineering Chemistry Research 58 (2019) 2914-2923 ( abstract )
  62. Xi Sun et al.,
    Direct Conversion of Acetylene and 1,2-Dichloroethane to Vinyl Chloride Monomer over a Supported Carbon Nitride Catalyst: Tunable Activity Controlled by the Synthesis Temperature,
    Industrial & Engineering Chemistry Research 58 (2019) 5404-5413 ( abstract )
  63. Piao Cao, Lin Zheng, Weizhen Sun, Ling Zhao,
    Multiscale Modeling of Isobutane Alkylation with Mixed C4 Olefins Using Sulfuric Acid as Catalyst,
    Industrial & Engineering Chemistry Research 58 (2019) 6340-6349 ( abstract )
  64. Fuhua Li, Mengna Bai, Shun’an Wei, Saimeng Jin, Weifeng Shen,
    Multidimension Insight Involving Experimental and in Silico Investigation into the Corrosion Inhibition of N,N-Dibenzyl Dithiocarbamate Acid on Copper in Sulfuric Acid Solution,
    Industrial & Engineering Chemistry Research 58 (2019) 7166-7178 ( abstract )
  65. Shuo Li et al.,
    Understanding the Effect of Acid Strength on the Alkane-Alkoxide Hydride Transfer Reaction over Solid Acid Catalysts: Insights from Density Functional Theory,
    Industrial & Engineering Chemistry Research 58 (2019) 9314-9321 ( abstract )
  66. Peng Zhang, Xiangyang Mao, Bolun Yang,
    Mechanistic Study on Adsorption Desulfurization Using Modified Graphene,
    Industrial & Engineering Chemistry Research 58 (2019) 10589-10598 ( abstract )
  67. Qinli Tang et al.,
    First-Principle Study on Heterofullerenes: Effective and Multifunctional in Hg Removal,
    Industrial & Engineering Chemistry Research 58 (2019) 11101-11110 ( abstract )
  68. Farideh Pahlavan, Shahrzad Hosseinnezhad, Alireza Samieadel, Albert Hung, Elham Fini,
    Fused Aromatics To Restore Molecular Packing of Aged Bituminous Materials,
    Industrial & Engineering Chemistry Research 58 (2019) 11939-11953 ( abstract )
  69. Bharat Ugale, Sandeep Kumar, T. J. Dhilip Kumar, and C. M. Nagaraja,
    Environmentally Friendly, Co-catalyst-Free Chemical Fixation of CO2 at Mild Conditions Using Dual-Walled Nitrogen-Rich Three-Dimensional Porous Metal-Organic Frameworks,
    Inorganic Chemistry 58 (2019) 3925-3936 ( abstract )
  70. Ying Zhao et al.,
    {Zn6} Cluster Based Metal-Organic Framework with Enhanced Room-Temperature Phosphorescence and Optoelectronic Performances,
    Inorganic Chemistry 58 (2019) 6215-6221 ( abstract )
  71. Minghuey Shieh et al.,
    The First Naked Bismuth-Chalcogen Metal Carbonyl Clusters: Extraordinary Nucleophilicity of the Bi Atom and Semiconducting Characteristics,
    Inorganic Chemistry 58 (2019) 6706-6721 ( abstract )
  72. Zhi Tan et al.,
    Arousing the Reactive Fe Sites in Pyrite (FeS2) via Integration of Electronic Structure Reconfiguration and in Situ Electrochemical Topotactic Transformation for Highly Efficient Oxygen Evolution Reaction,
    Inorganic Chemistry 58 (2019) 7615-7627 ( abstract )
  73. Stephanie Chapman et al.,
    Integrated Theoretical and Empirical Studies for Probing Substrate–Framework Interactions in Hierarchical Catalysts,
    Chemistry-A European Journal 25 (2019) 9938-9947 ( abstract )
  74. Kun Gao, Xiu-Rong Zhang, Zhi-Cheng Yu,
    Density functional study on structures and electronic properties of NO adsorbed into PtmIrn(m + n = 2-7) clusters,
    The European Physical Journal Plus 134 (2019) 162 ( abstract )
  75. Yuqi Chen, Hongyan Wang, Xiumei Li, Tian Zhang, Hui Wang,
    DFT calculations of the structures, electronic and spectral properties for FenSm (2≤n + m≤5) clusters,
    The European Physical Journal D 73 (2019) 59 ( abstract )
  76. Saisai Cheng, Xiyuan Sun, Liang Zhao, Jun Chen,
    The interaction of guanine nucleobase with B40 borospherene,
    The European Physical Journal D 73 (2019) 88 ( abstract )
  77. Jian Cui et al.,
    Zinc oxide with dominant (100) facets boosts vulcanization activity,
    European Polymer Journal 113 (2019) 148-154 ( abstract )
  78. Jinxin Liu et al.,
    Regulation of Two-Dimensional Lattice Deformation Recovery,
    iScience 13 (2019) 277-283 ( abstract )
  79. Pengjing Chen et al.,
    Nano-Intermetallic InNi3C0.5 Compound Discovered as a Superior Catalyst for CO2 Reutilization,
    iScience 13 (2019) 315-324 ( abstract )
  80. Takashi Toyao et al.,
    Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO2,
    ChemCatChem 11 (2019) 449-456 ( abstract )
  81. Kohsuke Mori, Ryo Osaka, Kohei Naka, Daisuke Tatsumi, Hiromi Yamashita,
    Ultra‐Low Loading of Ru Clusters over Graphitic Carbon Nitride: A Drastic Enhancement in Photocatalytic Hydrogen Evolution Activity,
    ChemCatChem 11 (2019) 1963-1969 ( abstract )
  82. Kuo Zhou et al.,
    A Comprehensive Study on the Reductive Amination of 5‐Hydroxymethylfurfural into 2,5‐Bisaminomethylfuran over Raney Ni Through DFT Calculations,
    ChemCatChem 11 (2019) 2649-2656 ( abstract )
  83. Alan Meng et al.,
    Ag/ZrO2/MWCNT Nanocomposite as Non‐Platinum Electrocatalysts for Enhanced Oxygen Reduction Reaction,
    ChemCatChem 11 (2019) 2900-2908 ( abstract )
  84. Shuo Li, Yibin Liu, Xiang Feng, Xiaobo Chen, Chaohe Yang,
    Insights into the reaction pathway of thiophene hydrodesulfurization over corner site of MoS2 catalyst: A density functional theory study,
    Molecular Catalysis 463 (2019) 45-53 ( abstract )
  85. Chen Guo et al.,
    Impact of diverse active sites on MoS2 catalyst: Competition on active site formation and selectivity of thiophene hydrodesulfurization reaction,
    Molecular Catalysis 463 (2019) 67-76 ( abstract )
  86. Lingna Liu et al.,
    Mechanistic study of methanol synthesis from CO2 hydrogenation on Rh-doped Cu(111) surfaces,
    Molecular Catalysis 466 (2019) 26-36 ( abstract )
  87. Meng Zheng et al.,
    Catalysis performance of nonpromoted and co-promoted MoS2 catalysts on a hydrodesulfurization reaction: A DFT study,
    Molecular Catalysis 467 (2019) 38-51 ( abstract )
  88. Rosendo Borjas Nevarez et al.,
    Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations,
    SN Applied Sciences 1 (2019) 392 ( abstract )
  89. Minhua Zhang, Heyuan Huang, Yingzhe Yu,
    Insight into the Mechanism of Ethylene Decomposition Over Co(0001) Surface: Formation of Carbon Species,
    Catalysis Letters 149 (2019) 744-752 ( abstract )
  90. Pan Xiang, Xianfei Chen, Beibei Xiao, and Zhiming M. Wang,
    Highly Flexible Hydrogen Boride Monolayers as Potassium-Ion Battery Anodes for Wearable Electronics,
    ACS Applied Materials & Interfaces 11 (2019) 8115-8125 ( abstract )
  91. Hui Liu et al.,
    Robust NiCoP/CoP Heterostructures for Highly Efficient Hydrogen Evolution Electrocatalysis in Alkaline Solution,
    ACS Applied Materials & Interfaces 11 (2019) 15528-15536 ( abstract )
  92. Xiaobo Shang et al.,
    Heterochiral Doped Supramolecular Coordination Networks for High-Performance Optoelectronics,
    ACS Applied Materials & Interfaces 11 (2019) 20174-20182 ( abstract )
  93. Yufang Wu, Yiwei Sun, Jing Xiao, Xun Wang, and Zhong Li,
    Glycine-Modified HKUST-1 with Simultaneously Enhanced Moisture Stability and Improved Adsorption for Light Hydrocarbons Separation,
    ACS Sustainable Chemistry & Engineering 7 (2019) 1557-1563 ( abstract )
  94. Xiaowei An et al.,
    Electrodeposition of Tin-Based Electrocatalysts with Different Surface Tin Species Distributions for Electrochemical Reduction of CO2 to HCOOH,
    ACS Sustainable Chemistry & Engineering 7 (2019) 9360-9368 ( abstract )
  95. Hao Cui, Dachang Chen, Ying Zhang, Xiaoxing Zhang,
    Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2 monolayer: A first-principles theory,
    Sustainable Materials and Technologies 20 (2019) e00094 ( abstract )
  96. Dachang Chen et al.,
    Different doping of penta-graphene as adsorbent and gas sensing material for scavenging and detecting SF6 decomposed species,
    Sustainable Materials and Technologies 20 (2019) e00100 ( abstract )
  97. Biao Liu et al.,
    Enhanced adsorption mechanism of carbonyl-containing volatile organic compounds on Al-decorated porous graphene monolayer: A density functional theory calculation study,
    Sustainable Materials and Technologies 20 (2019) e00103 ( abstract )
  98. Satoshi Ishikawa et al.,
    Synthesis of a Crystalline Orthorhombic Mo-V-Cu Oxide for Selective Oxidation of Acrolein,
    Chemistry of Materials 31 (2019) 1408-1417 ( abstract )
  99. Yi Hu et al.,
    van der Waals Epitaxial Growth and Interfacial Passivation of Two-Dimensional Single-Crystalline Few-Layer Gray Arsenic Nanoflakes,
    Chemistry of Materials 31 (2019) 4524-4535 ( abstract )
  100. Tae Kyung Lee, Jiseok Lee, Sang Kyu Kwak,
    Prediction of Selective Formation of Chair- and Boat-Type Hydrogenated Graphene via Birch Reduction,
    Chemistry of Materials 31 (2019) 4584-4590 ( abstract )
  101. Peng Zheng et al.,
    Influence of Support Acidity on the HDS Performance over β-SBA-16 and Al-SBA-16 Substrates: A Combined Experimental and Theoretical Study,
    Energy & Fuels 33 (2019) 1479-1488 ( abstract )
  102. Hailong Li et al.,
    Density Functional Theory Study of Mercury Adsorption on CuS Surface: Effect of Typical Flue Gas Components,
    Energy & Fuels 33 (2019) 1540-1546 ( abstract )
  103. Chaojun Fan et al.,
    Effects of N and S Functionalities on Binary Gas Co-adsorption on a Coal Macromolecule,
    Energy & Fuels 33 (2019) 3934-3946 ( abstract )
  104. Miriam Rossi et al.,
    X-ray crystal structures, density functional theory and docking on deacetylase enzyme for antiproliferative activity of hispolon derivatives on HCT116 colon cancer,
    Bioorganic & Medicinal Chemistry 27 (2019) 3805-3812 ( abstract )
  105. Shenting Zhu, Lingxin Zhu, Jingjing Yu, Yanqing Wang, Bin Peng,
    Anti-osteoclastogenic effect of epigallocatechin gallate-functionalized gold nanoparticles in vitro and in vivo,
    International Journal of Nanomedicine 14 (2019) 5017-5032 ( abstract )
  106. Kazuya Miura, Fumikazu Kimata, Ryo Watanabe, Choji Fukuhara,
    Theoretical Analysis of Activation Energy of Hydrocarbon Oxidation Reaction Using Supported Pt Catalyst,
    Journal of Chemical Engineering of Japan 52 (2019) 536-544 ( abstract )
  107. Soichiro Deguchi, Masataka Hakamada, Mamoru Mabuchi,
    Adsorption of RGD Tripeptide on Au (111) Surface,
    Materials Transactions 60 (2019) 1711-1715 ( abstract )
  108. Xiuzhi Duan, Yanhong Cui, Chao Zhang, Bao Gao, and Dongshun Deng,
    Solubilities and Thermodynamic Properties of NH3 in Glycerin and its Derivatives,
    Journal of Chemical and Engineering Data 64 (2019) 1131-1139 ( abstract )
  109. Nikita E. Podolsky et al.,
    Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C60(OH)40,
    Journal of Chemical and Engineering Data 64 (2019) 1480-1487 ( abstract )
  110. Ensi Cao et al.,
    Enhanced Ethanol Sensing Performance of Au and Cl Comodified LaFeO3 Nanoparticles,
    ACS Applied Nano Materials 2 (2019) 1541-1551 ( abstract )
  111. Yongqing Bai et al.,
    Ball Milling of Hexagonal Boron Nitride Microflakes in Ammonia Fluoride Solution Gives Fluorinated Nanosheets That Serve as Effective Water-Dispersible Lubricant Additives,
    ACS Applied Nano Materials 2 (2019) 3187-3195 ( abstract )
  112. Sainan Zhou et al.,
    Nanoporous Boron Nitride Membranes for Helium Separation,
    ACS Applied Nano Materials 2 (2019) 4471-4479 ( abstract )
  113. Min Su Kim et al.,
    N- and B-Codoped Graphene: A Strong Candidate To Replace Natural Peroxidase in Sensitive and Selective Bioassays,
    ACS Nano 13 (2019) 4312-4321 ( abstract )
  114. Li-Jiao Tian et al.,
    Substrate Metabolism-Driven Assembly of High-Quality CdSxSe1-x Quantum Dots in Escherichia coli: Molecular Mechanisms and Bioimaging Application,
    ACS Nano 13 (2019) 5841-5851 ( abstract )
  115. Xin Song et al.,
    Experimental and Theoretical Studies on the Influence of Carrier Gas for COS Catalytic Hydrolysis over MgAlCe Composite Oxides,
    ACS Omega 4 (2019) 7122-7127 ( abstract )
  116. Guang-Hua Chen et al.,
    Interaction between the Non-Fullerene Acceptor ITIC and Potassium,
    ACS Omega 4 (2019) 8087-8093 ( abstract )
  117. Zhaoyong Guan, Shuang Ni, Shuanglin Hu,
    Tuning the Electronic and Magnetic Properties of Graphene Flake Embedded in Boron Nitride Nanoribbons with Transverse Electric Fields: First-Principles Calculations,
    ACS Omega 4 (2019) 10293-10300 ( abstract )
  118. Alexey V. Ignatchenko, Thomas J. DiProspero, Heni Patel, Joseph R. LaPenna,
    Equilibrium in the Catalytic Condensation of Carboxylic Acids with Methyl Ketones to 1,3-Diketones and the Origin of the Reketonization Effect,
    ACS Omega 4 (2019) 11032-11043 ( abstract )
  119. Chenguang Wang and Changquan Calvin Sun,
    Computational Techniques for Predicting Mechanical Properties of Organic Crystals: A Systematic Evaluation,
    Molecular Pharmaceutics 16 (2019) 1732-1741 ( abstract )
  120. Jing Xiong, Kailai Xu, Xiandeng Hou, Peng Wu,
    AuNCs-Catalyzed Hydrogen Selenide Oxidation: Mechanism and Application for Headspace Fluorescent Detection of Se(IV),
    Analytical Chemistry 91 (2019) 6141-6148 ( abstract )
  121. Will M. Bender, Udo Becker,
    Quantum-Mechanical Investigation of the Structures and Energetics of Uranium and Plutonium Incorporated into the Magnetite (Fe3O4) Lattice,
    ACS Earth and Space Chemistry 3 (2019) 637-651 ( abstract )
  122. Haizhen Liu, Liping Liu, Yan Fu, Erbao Liu, Bingchun Xue,
    Theoretical Design of D−π–A–A Sensitizers with Narrow Band Gap and Broad Spectral Response Based on Boron Dipyrromethene for Dye-Sensitized Solar Cells,
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    Comparison of interactions between aluminium hydride oxide surfaces and three energetic plasticizers: DFT calculations,
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    Adsorption for SO2 gas molecules on B, N, P and Al doped MoS2: The DFT study,
    Chemical Physics Letters 715 (2019) 273-277 ( abstract )
  220. Mehdi D. Esrafili, Bahram Nejadebrahimi,
    N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study,
    Chemical Physics Letters 716 (2019) 11-16 ( abstract )
  221. Satyajit Dey Baruah, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka,
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    Chemical Physics Letters 717 (2019) 82-86 ( abstract )
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    Different elements doped graphene sensor for CO2 greenhouse gases detection: The DFT study,
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    Coadsorption of CO and O over strained metal surfaces,
    Chemical Physics Letters 722 (2019) 18-25 ( abstract )
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    2D Li2S monolayer: A global minimum lithium sulfide sandwich,
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  225. Vladimir A. Basiuk, Diana Elena Tahuilan-Anguiano,
    Complexation of free-base and 3d transition metal(II) phthalocyanines with endohedral fullerene Sc3N@C80,
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    A DFT study on the potential application of Si@C24N24 porous fullerene as an innovative and highly active catalyst for NO reduction,
    Chemical Physics Letters 724 (2019) 80-85 ( abstract )
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    Chemical Physics Letters 725 (2019) 52-58 ( abstract )
  229. Zohre Azarmi, Mosayeb Naseri, Sajjad Parsamehr,
    Penta-BeP2 monolayer: A new 2D beryllium phosphate with a narrow band gap,
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  232. James Farrell, Rodrigo J. Martinez,
    Understanding hydroxide reactions with guanidinium-based anion exchange polymers under conditions relevant to bipolar membrane electrodialysis,
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  233. Xiuqin Dong, Shumin Chen, Yifei Chen, Minhua Zhang,
    Trace benzene removal from vinyl acetate with ZIFs: A computational study,
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  234. Shuai Feng, Zhu-Zhu Sun, Qun Li,
    How to screen a promising anchoring group from heterocyclic components in dye sensitized solar cell:A theoretical investigation,
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    Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach,
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    High-efficiency helium separation through g-C2O membrane: A theoretical study,
    Computational Materials Science 157 (2019) 1-5 ( abstract )
  244. Yantao Hu, Yingzhe Yu,
    A density functional theory study on ethylene decomposition to carbon monomer on Cu(410) surface,
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    Prediction, and physic-chemical properties of (TiO2)n n=15-20 clusters and their possible catalytic application: A DFT study,
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    Characterization, cyclic voltammetry and biological studies of divalent Co, Ni and Cu complexes of water-soluble, bioactive and photoactive thiosemicarbazone salt,
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    Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping,
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    Charge and Discharge Reactions of a Lead Fluoride Electrode in a Liquid‐Based Electrolyte for Fluoride Shuttle Batteries:‐The Role of Triphenylborane as an Anion Acceptor,
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    The interaction between chitosan and tannic acid calculated based on the density functional theory,
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    Effect of novel anchoring groups on the electronic and optical properties of water-splitting metal-free dye molecules: A first-principles investigation,
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    Influence of sodium gluconate and cetyltrimethylammonium bromide on the corrosion behavior of duplex (α-β) brass in sulfuric acid solution,
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    Theoretical insights into co-sensitization mechanism in Zn-porphyrin and Y123 co-sensitized solar cells,
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  358. Yosslen Aray, Ricardo Aguilera-Garcia & Daniel R. Izquierdo,
    Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules,
    Journal of Biomolecular Structure and Dynamics 37 (2019) 48-64 ( abstract )
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    Enhancement of spectroscopic, thermal, electrical and morphological properties of polyethylene oxide/carboxymethyl cellulose blends: Combined FT-IR/DFT,
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    Five benzoic acid derivatives: Crystallographic study using X-ray powder diffraction, electronic structure and molecular electrostatic potential calculation,
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    2-Amino-pentanoic acid and 1-Pyridiniumylacetate are new additives to generate distinct morphs of salt crystals: A combined computational and experimental study,
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    Enhancing lubricating oil properties using novel quinazolinone derivatives: DFT study and molecular dynamics simulation,
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    Synthesis, structural characterization, thermogravimetric, molecular modelling and biological studies of Co(II) and Ni(II) Schiff bases complexes,
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    Experimental and first principles investigations on the photoisomerization and electrochemical properties of chlorophosphonazo III,
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  367. Wen Yu, Xiao Wang, Chuanguo Li,
    Tuning the Electronic Structure of ZnO Bilayer: A First-Principles Study,
    Journal of Nanoscience and Nanotechnology 19 (2019) 2839-2843 ( abstract )
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    Theoretical Study of Hydrogen Storage on Ti-Decorated BC3 Nanostructures,
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    Preparation and Characterization of a Novel Organic Semiconductor Indacenedithiophene Derivative and the Corresponding Langmuir-Blodgett Thin Films,
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    Structural and Electronic Properties of Binary Clusters SimGen(m + n = 6-13),
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    Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion,
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    Guest selectivity in the supramolecular host networks fabricated by van der Waals force and hydrogen bond,
    Nano Research 12 (2019) 537-542 ( abstract )
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    Pure and M-doped (M=Zn, Cu, Ni, Co) cadmium oxide nanosheets, novel adsorbents for the adsorption of ethyl benzene and ortho, meta, para xylene: a theoretical study,
    Adsorption 25 (2019) 51-62 ( abstract )
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    Theoretical study of SF6 decomposition on the MoS2 monolayer doped with Ag, Ni, Au, Pt: a first-principles study,
    Adsorption 25 (2019) 225-233 ( abstract )
  376. Nastaran Askari Ardehjani, Davood Farmanzadeh,
    DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules,
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    Novel insights into the adsorption mechanism of the isopropanol amine collector on magnesite ore: A combined experimental and theoretical computational study,
    Powder Technology 343 (2019) 366-374 ( abstract )
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    Controlling directions of electron flow by light: A case study on TiO2 film with azo dyes,
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    Understanding interfacial interactions of polydopamine and glass fiber and their enhancement mechanisms in epoxy-based laminates,
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    First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers,
    Materials 12 (2019) 676 ( abstract )
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    CH4 Adsorption Probability on GaN(0001) and (000−1) during Metalorganic Vapor Phase Epitaxy and Its Relationship to Carbon Contamination in the Films,
    Materials 12 (2019) 972 ( abstract )
  384. Xiaochen Li and Hongwei Gao,
    DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface,
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    How to Boost the Activity of the Monolayer Pt Supported on TiC Catalysts for Oxygen Reduction Reaction: A Density Functional Theory Study,
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    Synergy between Ionic Liquids and CuCl2 in Gas–Liquid Phase Reactions of Acetylene Hydrochlorination,
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    The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study,
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  388. Ruijie Guo, Min Hu, Weiqing Zhang and Jia He,
    Boosting Electrochemical Nitrogen Reduction Performance over Binuclear Mo Atoms on N-Doped Nanoporous Graphene: A Theoretical Investigation,
    Molecules 24 (2019) 1777 ( abstract )
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    Selective Adsorption-Based Separation of Flue Gas and Natural Gas in Zirconium Metal-Organic Frameworks Nanocrystals,
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    Pressure-Induced Polymorphism of Caprolactam: A Neutron Diffraction Study,
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    Corrosion Behavior of a Pyrite and Arsenopyrite Galvanic Pair in the Presence of Sulfuric Acid, Ferric Ions and HQ0211 Bacterial Strain,
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    Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite,
    Minerals 9 (2019) 278 ( abstract )
  393. Wei-Feng Sun, Yu-Xuan Sun, Shu-Ting Zhang and Ming-He Chi,
    Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations,
    Polymers 11 (2019) 279 ( abstract )
  394. Ian Dance,
    Survey of the Geometric and Electronic Structures of the Key Hydrogenated Forms of FeMo-co, the Active Site of the Enzyme Nitrogenase: Principles of the Mechanistically Significant Coordination Chemistry,
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  395. Stuart Belli et al.,
    Effective and Novel Application of Hydrodynamic Voltammetry to the Study of Superoxide Radical Scavenging by Natural Phenolic Antioxidants,
    Antioxidants 8 (2019) 14 ( abstract )
  396. Xin Liu, Cai Liu and Changgong Meng,
    Oligomerization of Silicic Acids in Neutral Aqueous Solution: A First-Principles Investigation,
    International Journal of Molecular Sciences 20 (2019) 3037 ( abstract )
  397. Behzad Haji Shamsaee, Foad Mehri, Soosan Rowshanzamir, Mojtaba Ghamati, Amir Behrouzifar,
    Desulfurization of benzothiophene from model diesel fuel using experimental (dynamic electroreduction) and theoretical (DFT) approaches,
    Separation and Purification Technology 212 (2019) 505-514 ( abstract )
  398. Shengqian Ma et al.,
    Energy Gap Modulation of SnCH3 Nanomaterials Under Elastic Strain,
    Journal of Electronic Materials 48 (2019) 5125-5130 ( abstract )
  399. Sumayah Bashir et al.,
    Electrochemical Behavior and Computational Analysis of Phenylephrine for Corrosion Inhibition of Aluminum in Acidic Medium,
    Metallurgical and Materials Transactions A 50 (2019) 468-479 ( abstract )
  400. Zhi Li, Zhen Zhao and Tong-Tong Shi,
    The adsorption mechanism and electronic properties of FeO-HNCO clusters,
    Modern Physics Letters B 33 (2019) 1950112 ( abstract )
  401. Zhi Li, Zhen Zhao and Tong-tong Shi,
    The configurations, electronic and spin of FeO-adsorbed HCNO,
    International Journal of Modern Physics B 33 (2019) 1950037 ( abstract )
  402. Fan Zhang et al.,
    A periodic density functional theory study of adsorption of CO2 on anorthite (001) surface and effect of water,
    Journal of Theoretical and Computational Chemistry 18 (2019) 1950010 ( abstract )
  403. Dachang Chen, Xiaoxing Zhang, Ju Tang, Zhaolun Cui, Hao Cui,
    Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study,
    Journal of Hazardous Materials 363 (2019) 346-357 ( abstract )
  404. Yasin Zia, Sima Mohammadnejad, Mahmood Abdollahy,
    Gold passivation by sulfur species: A molecular picture,
    Minerals Engineering 134 (2019) 215-221 ( abstract )
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    Effect of Fe2O3 nanoparticles on combustion of coal surrogate (Anisole): Enhanced ignition and formation of persistent free radicals,
    Proceedings of the Combustion Institute 37 (2019) 3091-3099 ( abstract )
  406. Zhi Li, Zhen Zhao,
    The reaction mechanism of a M (M=Mn, Fe, Co and Ni) atom inserted into a Fe8O12 cage,
    Research on Chemical Intermediates 45 (2019) 833-843 ( abstract )
  407. Jia Wang, Wanrun Jiang, Weiyu Xie, Jianpeng Wang, Zhigang Wang,
    Superatom-assembly induced transition from insulator to semiconductor: A theoretical study,
    Science China Materials 62 (2019) 416-422 ( abstract )
  408. Juan Ren, Song-Bin Zhang and Ping-Ping Liu,
    Magnetic and Electronic Properties of β-Graphyne Doped with Rare-Earth Atoms,
    Chinese Physics Letters 36 (2019) 076101 ( abstract )
  409. Xue Pei, Chen Aqing, Zhang Juan, Shao Qingyi,
    Transport properties of doped zigzag graphene nanoribbons,
    Chinese Journal of Physics 57 (2019) 47-52 ( abstract )
  410. Ali Abdolahzadeh Ziabari, S. J. Mousavi, M. H. Ahmadi,
    A comparative ab initio study of the structural, mechanical, electronic and optical behaviors of ZnO:Ni thin films with nanometer scale,
    Chinese Journal of Physics 57 (2019) 61-71 ( abstract )
  411. Yuan Guo, Chunmei Tang, Xinbo Wang, Cheng Wang and Ling Fu,
    Density functional calculations of efficient H2 separation from impurity gases (H2, N2, H2O, CO, Cl2, and CH4) via bilayer g-C3N4 membrane,
    Chinese Physics B 28 (2019) 048102 ( abstract )
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    Corrosion inhibition performance of imidazolidine derivatives for J55 pipeline steel in acidic oilfield formation water: Electrochemical, surface and theoretical studies,
    Journal of the Taiwan Institute of Chemical Engineers 95 (2019) 341-356 ( abstract )
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    Halogen-substituted thiazole derivatives as corrosion inhibitors for mild steel in 0.5 M sulfuric acid at high temperature,
    Journal of the Taiwan Institute of Chemical Engineers 97 (2019) 466-479 ( abstract )
  414. Qing-Yun Wang, Yong-Chun Tong, Pen-Ji Yan, Xin-Jian Xu, Zhen Li,
    Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom,
    Structural Chemistry 30 (2019) 399-408 ( abstract )
  415. Rahma Jabbar, Francois Michaud, Slaheddine Kamoun,
    Synthesis and investigation of structural, optical, dielectric and electronic properties of a new hybrid: [C13H21N2O2](Cd(SCN)3),
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    Inhibitive effect of bithiophene carbonitrile derivatives on carbon steel corrosion in 1 M HCl solution: experimental and theoretical approaches,
    Ionics 25 (2019) 2913-2933 ( abstract )
  417. Neetu Kumari, M. Ali Haider, Pankaj K. Tiwari, Suddhastawa Basu,
    Carbon dioxide reduction on the composite of copper and praseodymium-doped ceria electrode in a solid oxide electrolysis cells,
    Ionics 25 (2019) 3165-3177 ( abstract )
  418. Bing Yang, Yanqi Yang, Xiaoming Yuan, Lin Deng, Ping Yang,
    Numerical study on the field-emission properties of a graphene-C60 composite,
    Journal of Computational Electronics 18 (2019) 130-137 ( abstract )
  419. V. Rosiles Gonzalez, A. Escobedo-Morales, D. Cortes-Arriagada, Ma. de L. Ruiz Peralta, E. Chigo Anota,
    Enhancement of caffeine adsorption on boron nitride fullerene by silicon dopinge,
    Applied Nanoscience 9 (2019) 317-326 ( abstract )
  420. Dan Zhang et al.,
    Highly sensitive BTEX sensors based on hexagonal WO3 nanosheets,
    Sensors and Actuators B: Chemical 293 (2019) 23-30 ( abstract )
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    High Selective SO2 Gas Sensor Based on Monolayer β-AsSb to Detect SF6 Decompositions,
    IEEE Sensors Journal 19 (2019) 1215-1223 ( abstract )
  422. Hao Cui, Tun Liu, Ying Zhang, Xiaoxing Zhang,
    Ru-InN Monolayer as a Gas Scavenger to Guard the Operation Status of SF6 Insulation Devices: A First-Principles Theory,
    IEEE Sensors Journal 19 (2019) 5249-5255 ( abstract )
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    Using Single-Layer HfS2 as Prospective Sensing Device Toward Typical Partial Discharge Gas in SF6-Based Gas-Insulated Switchgear,
    IEEE Transactions on Electron Devices 66 (2019) 689-6957 ( abstract )
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    Nanorose-like ZnCo2O4 coatings synthesized via sol-gel route: morphology, grain growth and DFT simulations,
    Journal of Sol-Gel Science and Technology 90 (2019) 450-464 ( abstract )
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    Application of Novel Fe3O4-Polyaniline Nanocomposites in Asphaltene Adsorptive Removal: Equilibrium, Kinetic Study and DFT Calculations,
    Journal of Inorganic and Organometallic Polymers and Materials 29 (2019) 1160-1170 ( abstract )
  426. Hans Grimmer, Bernard Delley,
    Density functional theory calculations of merohedric twinning in KLiSO4,
    Zeitschrift fur Kristallographie - Crystalline Materials 234 (2019) 211-217 ( abstract )
  427. Min Liu, Ying Jin, Christofer Leygraf, and Jinshan Pan,
    A DFT-Study of Cl Ingress into α-Al2O3(0001) and Al(111) and Its Possible Influence on Localized Corrosion of Al,
    Journal of the Electrochemical Society 166 (2019) C3124-C3130 ( abstract )
  428. Xin Chen, Fan Ge and Nanjun Lai,
    N, O Co-Doped Graphene as a Potential Catalyst for the Oxygen Reduction Reaction,
    Journal of the Electrochemical Society 166 (2019) F847-F851 ( abstract )
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    Metal Element Doping Graphene for the Oxygen Electrode: A Density Functional Calculation,
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    Corrosion Protection of Stainless Steel 201 in Acidic Media using Novel Hydrazine Derivatives as Corrosion Inhibitors,
    International Journal of Electrochemical Science 14 (2019) 2187-2207 ( abstract )
  431. L. Zhang, L. Xu, J. Li,
    First Principles Study on Structurally Resolved Titanium Dioxide Nanoparticles Functionalized by Organic Ligands,
    Journal of Structural Chemistry 60 (2019) 671-677 ( abstract )
  432. A. V. Petrov, I. V. Murin,
    Electronic Structure of SO3H Functional Groups and Proton Mobility in Nafion and Aquivion Ionomer Membranes,
    Russian Journal of General Chemistry 89 (2019) 553-555 ( abstract )
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    Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution,
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    1-Octyl-2-(octylthio)-1H-benzimidazole as a New and Effective Corrosion Inhibitor for Carbon Steel in 1 M HCl,
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    A new water-soluble Rh(III)-salophen complex as efficient catalyst for alcohol oxidation in aqueous medium,
    Indian Journal of Chemistry A 58 (2019) 29-35 ( abstract )
  436. Mei Zheng, Zhao Fengqi, Xu Siyu, Ju Xuehai,
    A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives,
    Journal of the Serbian Chemical Society 84 (2019) 27-40 ( abstract )
  437. Qing Wang, Xinmin Wang and Shuo Pan,
    Effect of the Kerogen Molecular Structure on the Formation of Methane During Kerogen Pyrolysis,
    Australian Journal of Chemistry 72 (2019) 174-183 ( abstract )
  438. Xia Sheng-Jie, Fang Lei, Qian Meng-Dan, Meng Yue, Ni Zhe-Ming,
    Adsorption and Decarbonylation Reaction of Furfural on the Pd(111) and M/Pd(111)(M = Ni, Cu and Ru) Surfaces,
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    Towards Understanding the Anticorrosive Mechanism of Novel Surfactant Based on Mentha pulegium Oil as Eco-friendly Bio-source of Mild Steel in Acid Medium: a Combined DFT and Molecular Dynamics Investigation,
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    Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer,
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    Tunable Reactivity of MNi12 (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation,
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    SinC13-n (n = 1-12) Clusters: An All-electron DFT Investigation,
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    Effect of the position of an epoxy group on the H-graphene cluster properties: The density functional theory calculations,
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