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 - 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,
    Journal of Chemical Information and Modeling 59 (2019) 2248-2256 ( abstract )
  123. Tingyu Lei et al.,
    Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach,
    Journal of Chemical Theory and Computation 15 (2019) 3654-3665 ( abstract )
  124. Xin Chen, Fan Ga, Tingting Chen, Nanjun Lai,
    The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene,
    Journal of Molecular Modeling 25 (2019) 180 ( abstract )
  125. Yiliang Liu, Yawen Hua, Anying Yan, Shuang Wu, Jun Chen,
    Adsorption and dissociation of gas-phase HCl molecules on Al17q (q=−2 − +3) ions,
    Journal of Molecular Modeling 25 (2019) 214 ( abstract )
  126. Zhaohua Chen, Zun Xie,
    First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation,
    Journal of Molecular Modeling 25 (2019) 226 ( abstract )
  127. Zhi Li, Zhen Zhao, Qi Wang & Tong-tong Shi,
    The structures and electronic properties of ferrous nitride-fulminic acid clusters,
    Phase Transitions 92 (2019) 360-366 ( abstract )
  128. V. Araujo-Contreras, F. Yepez, O. Castellano, J. Urdaneta & N. Cubillan,
    Interaction of Chrysene, Dibenzo[a,h]anthracene and Dibenzo[a,h]pyrene with Graphene Models of Different Sizes: Insights from DFT Molecular Electrical Properties,
    Polycyclic Aromatic Compounds 39 (2019) 99-110 ( abstract )
  129. Yao Tong, Shangru Zhai, Kai Wang, Hongsheng Li, Qingda An,
    Determination and correlation of solubility and solution thermodynamics of saccharin in different pure solvents,
    The Journal of Chemical Thermodynamics 133 (2019) 70-78 ( abstract )
  130. Yi Zhang et al.,
    Separation of the mixture (isopropyl alcohol+diisopropyl ether+n-propanol): Entrainer selection, interaction exploration and vapour-liquid equilibrium measurements,
    The Journal of Chemical Thermodynamics 135 (2019) 27-34 ( abstract )
  131. Ian Dance,
    How feasible is the reversible S-dissociation mechanism for the activation of FeMo-co, the catalytic site of nitrogenase?
    Dalton Transactions 48 (2019) 1251-1262 ( abstract )
  132. Haijun Xu et al.,
    Assembly structures and electronic properties of truxene–porphyrin compounds studied by STM/STS,
    Dalton Transactions 48 (2019) 8693-8701 ( abstract )
  133. Ke-Yang Wu et al.,
    Sequential and recyclable sensing of Fe3+ and ascorbic acid in water with a terbium(III)-based metal–organic framework,
    Dalton Transactions 48 (2019) 8911-8919 ( abstract )
  134. Tan Li et al.,
    Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfaces,
    Physical Chemistry Chemical Physics 21 (2019) 868-875 ( abstract )
  135. Yinxiang Xu, Yujia Zhang, Steven Wang, Junbo Xu and Chao Yang,
    Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes,
    Physical Chemistry Chemical Physics 21 (2019) 5170-5177 ( abstract )
  136. Krishnamoorthy Arumugam, Devon Renock and Udo Becker,
    The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe(II) ions,
    Physical Chemistry Chemical Physics 21 (2019) 6415-6431 ( abstract )
  137. Chaofang Deng, Rongxing He, Wei Shen, Ming Li and Tao Zhang,
    A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT study,
    Physical Chemistry Chemical Physics 21 (2019) 6900-6907 ( abstract )
  138. Xiang Xiao, Mingyong Wang, Jiguo Tu and Shuqiang Jiao,
    The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles study,
    Physical Chemistry Chemical Physics 21 (2019) 7021-7028 ( abstract )
  139. Keyao Li et al.,
    Cage fusion from bi-cages to tri-cages during nucleation of methane hydrate: a DFT-D simulation,
    Physical Chemistry Chemical Physics 21 (2019) 9150-9158 ( abstract )
  140. Si Zhou, Wei Pei, Qiuying Du and Jijun Zhao,
    Foreign atom encapsulated Au12 golden cages for catalysis of CO oxidation,
    Physical Chemistry Chemical Physics 21 (2019) 10587-10593 ( abstract )
  141. Guangqi Zhu, Fan Liu, Yicheng Wang, Zidong Wei and Wei Wang,
    Systematic exploration of N,C coordination effects on the ORR performance of Mn-Nx doped graphene catalysts based on DFT calculations,
    Physical Chemistry Chemical Physics 21 (2019) 12826-12836 ( abstract )
  142. Jia Liu et al.,
    Alkali carbonates promote CO2 capture by sodium orthosilicate,
    Physical Chemistry Chemical Physics 21 (2019) 13135-13143 ( abstract )
  143. Yuanyou Xiao et al.,
    Structural evolution of calcia during calcium deoxidation in Fe-O-Ca melt,
    Physical Chemistry Chemical Physics 21 (2019) 13847-13855 ( abstract )
  144. Hong Yu Zhou, Jian Chen Li, Zi Wen and Qing Jiang,
    Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen reduction via Se atom doping,
    Physical Chemistry Chemical Physics 21 (2019) 14583-14588 ( abstract )
  145. Hongyu Tang et al.,
    Tunable electronic and optical properties of the WSub>2/IGZO heterostructure via an external electric field and strain: a theoretical study,
    Physical Chemistry Chemical Physics 21 (2019) 14713-14721 ( abstract )
  146. Renyi Li et al.,
    Effect of toxic ligands on O2 binding to heme and their toxicity mechanism,
    Physical Chemistry Chemical Physics 21 (2019) 14957-14963 ( abstract )
  147. Hai Yu Wang, Shuang Liu, Chen Fu and Hong Zhang,
    Two novel multichromic coordination polymers based on a new flexible viologen ligand exhibiting photocontrolled luminescence properties and sensitive detection for ammonia,
    CrystEngComm 21 (2019) 1635-1641 ( abstract )
  148. Haitao Li et al.,
    Reactivity among first and second coordination spheres using a multiprotonated ligand and Cu(II) in the solid-state,
    CrystEngComm 21 (2019) 4354-4362 ( abstract )
  149. Zhao-Meng Wang et al.,
    The design and catalytic performance of molybdenum active sites on an MCM-41 framework for the aerobic oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran,
    Catalysis Science & Technology 9 (2019) 811-821 ( abstract )
  150. Xiaochao Zhang et al.,
    BiOBr-photocatalyzed cis–trans isomerization of 9-octadecenoic acids in different atmospheres,
    Catalysis Science & Technology 9 (2019) 3380-3387 ( abstract )
  151. Hao Yan et al.,
    Synergistic Pt/MgO/SBA-15 nanocatalysts for glycerol oxidation in base-free medium: Catalyst design and mechanistic study,
    Journal of Catalysis 370 (2019) 434-446 ( abstract )
  152. Pan Li, Shuang Zhu, Haifeng Hu, Lingju Guo, Tao He,
    Influence of defects in porous ZnO nanoplates on CO2 photoreduction,
    Catalysis Today 335 (2019) 300-305 ( abstract )
  153. Xiaoning Li et al.,
    Synthesis of highly reactive polyisobutylenes via cationic polymerization in ionic liquids: characteristics and mechanism,
    Polymer Chemistry 10 (2019) 201-208 ( abstract )
  154. Shuang Ji, Zhongxu Wang and Jingxiang Zhao,
    A boron-interstitial doped C2N layer as a metal-free electrocatalyst for N2 fixation: a computational study,
    Journal of Materials Chemistry A 7 (2019) 2392-2399 ( abstract )
  155. Jin-Hang Liu, Li-Ming Yang and Eric Ganz,
    Electrochemical reduction of CO2 by single atom catalyst TM-TCNQ monolayers,
    Journal of Materials Chemistry A 7 (2019) 3805-3814 ( abstract )
  156. Jia Zhao, Zhe Chen and Jingxiang Zhao,
    Metal-free graphdiyne doped with sp-hybridized boron and nitrogen atoms at acetylenic sites for high-efficiency electroreduction of CO2 to CH4 and C2H4,
    Journal of Materials Chemistry A 7 (2019) 4026-4035 ( abstract )
  157. Junli Chen et al.,
    Ultrathin HNb3O8 nanosheets with oxygen vacancies for enhanced photocatalytic oxidation of amines under visible light irradiation,
    Journal of Materials Chemistry A 7 (2019) 5493-5503 ( abstract )
  158. Liuting Zhang et al.,
    A striking catalytic effect of facile synthesized ZrMn2 nanoparticles on the de/rehydrogenation properties of MgH2,
    Journal of Materials Chemistry A 7 (2019) 5626-5634 ( abstract )
  159. Chao Tang, Chongyang Chen, Weiwei Xu and Lai Xu,
    Design of doped cesium lead halide perovskite as a photo-catalytic CO2 reduction catalyst,
    Journal of Materials Chemistry A 7 (2019) 6911-6919 ( abstract )
  160. Asuman Celik Kucuk, Taketoshi Minato, Toshiro Yamanaka and Takeshi Abe,
    Effects of LiBOB on salt solubility and BiF3 electrode electrochemical properties in fluoride shuttle batteries,
    Journal of Materials Chemistry A 7 (2019) 8559-8567 ( abstract )
  161. Wen-Hua Li et al.,
    Conductive metal–organic framework nanowire arrays for electrocatalytic oxygen evolution,
    Journal of Materials Chemistry A 7 (2019) 10431-10438 ( abstract )
  162. Jin-Hang Liu, Li-Ming Yang and Eric Ganz,
    Electrocatalytic reduction of CO2 by two-dimensional transition metal porphyrin sheets,
    Journal of Materials Chemistry A 7 (2019) 11944-11952 ( abstract )
  163. Zhe Chen, Jingxiang Zhao, Lichang Yin and Zhongfang Chen,
    B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation,
    Journal of Materials Chemistry A 7 (2019) 13284-13292 ( abstract )
  164. Chuchu Wu et al.,
    Insight into the role of Ni–Fe dual sites in the oxygen evolution reaction based on atomically metal-doped polymeric carbon nitride,
    Journal of Materials Chemistry A 7 (2019) 14001-14010 ( abstract )
  165. Qianyi Cui et al.,
    Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study,
    Journal of Materials Chemistry A 7 (2019) 14510-14518 ( abstract )
  166. Yu Tian, Changyan Zhu, Likai Yan, Jingxiang Zhao and Zhongmin Su,
    Two-dimensional π-conjugated metal bis(dithiolene) nanosheets as promising electrocatalysts for carbon dioxide reduction: a computational study,
    Journal of Materials Chemistry A 7 (2019) 15341-15346 ( abstract )
  167. Hao Cui, Dachang Chen, Chao Yan, Ying Zhang and Xiaoxing Zhang,
    Repairing the N-vacancy in an InN monolayer using NO molecules: a first-principles study,
    Nanoscale Advances 1 (2019) 2003-2008 ( abstract )
  168. Yong Wu et al.,
    Unexpected monoatomic catalytic-host synergetic OER/ORR by graphitic carbon nitride: density functional theory,
    Nanoscale 11 (2019) 5064-5071 ( abstract )
  169. Wenjuan Yuan et al.,
    Atomic-scale selectivity of hydrogen for storage sites in Pd nanoparticles at atmospheric pressure,
    Nanoscale 11 (2019) 10198-10202 ( abstract )
  170. Jian Ren, Weijia Kong and Jiaming Ni,
    The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study,
    Nanoscale Research Letters 14 (2019) 133 ( abstract )
  171. M. Posternak, A. Baldereschi, B. Delley,
    Adsorption of HPOx and CaHPOx (x=1,4) molecules on anatase TiO2 (001) surfaces,
    Surface Science 679 (2019) 93-98 ( abstract )
  172. Mehdi D. Esrafili, Soheila Asadollahi,
    Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study,
    Applied Surface Science 463 (2019) 526-534 ( abstract )
  173. Xiaoping Gao et al.,
    Exploring adsorption behavior and oxidation mechanism of mercury on monolayer Ti2CO2 (MXenes) from first principles,
    Applied Surface Science 464 (2019) 53-60 ( abstract )
  174. Yi Li et al.,
    Theoretical study on the interaction between C5-PFK and Al (111), Ag (111): A comparative study,
    Applied Surface Science 464 (2019) 586-596 ( abstract )
  175. Dachang Chen et al.,
    Density functional theory study of small Ag cluster adsorbed on graphyne,
    Applied Surface Science 465 (2019) 93-102 ( abstract )
  176. Hui Zhao, Na Qi, Ying Li,
    Interaction between polysaccharide monomer and SiO2/Al2O3/CaCO3 surfaces: A DFT theoretical study,
    Applied Surface Science 466 (2019) 607-614 ( abstract )
  177. Haili Liu et al.,
    The adsorption, diffusion and capacity of lithium on novel boron-doped graphene nanoribbon: A density functional theory study,
    Applied Surface Science 466 (2019) 737-745 ( abstract )
  178. Wei He, Jingyu Ran, Juntian Niu, Guangpeng Yang, Peng Zhang,
    Mechanism insights into elemental mercury oxidation on RuO2(110) surface: A density functional study,
    Applied Surface Science 466 (2019) 920-927 ( abstract )
  179. Yu Tian, Yuelin Wang, Likai Yan, Jingxiang Zhao, Zhongmin Su,
    Electrochemical reduction of carbon dioxide on the two-dimensional M3(Hexaiminotriphenylene)2 sheet: A computational study,
    Applied Surface Science 467-468 (2019) 98-103 ( abstract )
  180. Fangfang Zheng, Huilong Dong, Yujin Ji, Youyong Li,
    Adsorption and catalytic decomposition of hydrazine on metal-free SiC3 siligraphene,
    Applied Surface Science 469 (2019) 316-324 ( abstract )
  181. Chenliang Peng, Yihang Zhong, Guanshi Wang, Fanfei Min, Lei Qin,
    Atomic-level insights into the adsorption of rare earth Y(OH)3-nn+ (n=1-3) ions on kaolinite surface,
    Applied Surface Science 469 (2019) 357-367 ( abstract )
  182. Can-Peng Zhang, Bai Li, Zhi-Gang Shao,
    First-principle investigation of CO and CO2 adsorption on Fe-doped penta-graphene,
    Applied Surface Science 469 (2019) 641-646 ( abstract )
  183. Lingyun Liu, Fanfei Min, Jun Chen, Fangqin Lu, Liang Shen,
    The adsorption of dodecylamine and oleic acid on kaolinite surfaces: Insights from DFT calculation and experimental investigation,
    Applied Surface Science 470 (2019) 27-35 ( abstract )
  184. Elena V. Basiuk, Lazaro Huerta, Vladimir A. Basiuk,
    Noncovalent bonding of 3d metal(II) phthalocyanines with single-walled carbon nanotubes: A combined DFT and XPS study,
    Applied Surface Science 470 (2019) 622-630 ( abstract )
  185. Hao Cui, Xiaoxing Zhang, Guozhi Zhang, Ju Tang,
    Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method,
    Applied Surface Science 470 (2019) 1035-1042 ( abstract )
  186. Xin Chen, Fanghua Sun, Fan Bai, Zhengfeng Xie,
    DFT study of the two dimensional metal-organic frameworks X3(HITP)2 as the cathode electrocatalysts for fuel cell,
    Applied Surface Science 471 (2019) 256-262 ( abstract )
  187. Chaoling Han, Zhenqian Chen,
    Adsorption properties of O2 on the unequal amounts of binary co-doped graphene by B/N and P/N: A density functional theory study,
    Applied Surface Science 471 (2019) 445-454 ( abstract )
  188. Zhengwei Zhang, Qiang Wang,
    Surface course in Rochow reaction: First-principle study,
    Applied Surface Science 471 (2019) 462-468 ( abstract )
  189. Xiongyi Liang, Siu-Pang Ng, Ning Ding, Chi-Man Lawrence Wu,
    Strain-induced switch for hydrogen storage in cobalt-decorated nitrogen-doped graphene,
    Applied Surface Science 473 (2019) 174-181 ( abstract )
  190. Masoumeh Mousavi, Bjarke Hogsaa, Ellie H. Fini,
    Intermolecular interactions of bio-modified halloysite nanotube within high-impact polystyrene and linear low-density polyethylene,
    Applied Surface Science 473 (2019) 750-760 ( abstract )
  191. Xiaoping Gao et al.,
    Mo isolated single atoms on S, N-codoped carbon as efficient catalyst for hydrogen evolution reaction: A theoretical evaluation,
    Applied Surface Science 473 (2019) 770-776 ( abstract )
  192. Mehdi D. Esrafili, Bahram Nejadebrahimi,
    Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study,
    Applied Surface Science 475 (2019) 363-371 ( abstract )
  193. Shengtao Li et al.,
    Tailoring interfacial compatibility and electrical breakdown properties in polypropylene based composites by surface functionalized POSS,
    Applied Surface Science 478 (2019) 451-458 ( abstract )
  194. Leila Tabari, Davood Farmanzadeh,
    Interesting adsorption behavior of C60O fullerene oxide isomers toward O3 and CO molecules: A DFT study,
    Applied Surface Science 479 (2019) 569-575 ( abstract )
  195. Dachang Chen et al.,
    High selectivity n-type InSe monolayer toward decomposition products of sulfur hexafluoride: A density functional theory study,
    Applied Surface Science 479 (2019) 852-862 ( abstract )
  196. Erguang Huo, Chao Liu, Xiaoxiao Xu, Lang Liu, Shukun Wang,
    Dissociation mechanism of HFC-245fa on Cu(1 1 1) surfaces with and without oxygen-covered: A density functional theory study,
    Applied Surface Science 480 (2019) 487-496 ( abstract )
  197. Riguang Zhang, Mifeng Xue, Baojun Wang, Lixia Ling,
    Acetylene selective hydrogenation over different size of Pd-modified Cu cluster catalysts: Effects of Pd ensemble and cluster size on the selectivity and activity,
    Applied Surface Science 481 (2019) 421-432 ( abstract )
  198. Rong Wu et al.,
    CH4 activation and sensing on hexagonal WO3 (001) and (110) surfaces,
    Applied Surface Science 481 (2019) 1154-1159 ( abstract )
  199. Zhaolun Cui, Xiaoxing Zhang, Dachang Chen, Yuan Tian,
    Theoretical study on the interaction between SF6 molecule and BaTiO3(0 0 1) surface: A DFT study,
    Applied Surface Science 483 (2019) 409-416 ( abstract )
  200. Lucia Mydlova, Kamil Kluza, Maros Halama, Malgorzata Makowska-Janusik,
    Anti-corrosive surface effect of ascorbic acid caused on the ZnO nanoparticles — Experimental and theoretical investigations,
    Applied Surface Science 483 (2019) 562-571 ( abstract )
  201. Bingtian Li et al.,
    Wetting mechanism of CMAS melt on YSZ surface at high temperature: First-principles calculation,
    Applied Surface Science 483 (2019) 811-818 ( abstract )
  202. Lei Zhang, Bo Wu,
    Understanding adsorption of nucleobases on CH3NH3PbI3 surfaces toward biological applications of halide perovskite materials,
    Applied Surface Science 483 (2019) 1052-1057 ( abstract )
  203. Yu Dang, Yibin Liu, Xiang Feng, Xiaobo Chen, Chaohe Yang,
    Effect of dispersion on the adsorption of polycyclic aromatic hydrocarbons over the γ-Al2O3 (110) surface,
    Applied Surface Science 486 (2019) 137-143 ( abstract )
  204. Yang-wen Wu et al.,
    Effect of WO3 doping on the mechanism of mercury oxidation by HCl over V2O5/TiO2 (001) surface: Periodic density functional theory study,
    Applied Surface Science 487 (2019) 369-378 ( abstract )
  205. Yongliang Yong et al.,
    C2N monolayer as NH3 and NO sensors: A DFT study,
    Applied Surface Science 487 (2019) 488-495 ( abstract )
  206. Xin Liu, Zhongxu Wang, Jia Zhao, Jingxiang Zhao, Yuejie Liu,
    Two-dimensional π-conjugated osmium bis(dithiolene) complex (OsC4S4) as a promising electrocatalyst for ambient nitrogen reduction to ammonia,
    Applied Surface Science 487 (2019) 833-839 ( abstract )
  207. Yongze Zhang, Xiao Sun, Shi Tan, Tun Liu, Hao Cui,
    Adsorption characteristic of Rh-doped MoSe2 monolayer towards H2 and C2H2 for DGA in transformer oil based on DFT method,
    Applied Surface Science 487 (2019) 930-937 ( abstract )
  208. Junmei Ma et al.,
    Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study,
    Applied Surface Science 488 (2019) 1-9 ( abstract )
  209. Yan-qun Wang, Li-lin Lu, Lu Lai, Bao-shan Wang,
    Comparison of interactions between aluminium hydride oxide surfaces and three energetic plasticizers: DFT calculations,
    Applied Surface Science 488 (2019) 237-245 ( abstract )
  210. Fariba Akbari, Adel Reisi-Vanani, Mohammad Hosein Darvishnejad,
    DFT study of the electronic and structural properties of single Al and N atoms and Al-N co-doped graphyne toward hydrogen storage,
    Applied Surface Science 488 (2019) 600-610 ( abstract )
  211. Ekemini Ituen, Victor Mkpenie, Emmanuel Dan,
    Surface protection of steel in oil well acidizing fluids using L-theanine-based corrosion inhibitor formulations: Experimental and theoretical evaluation,
    Surfaces and Interfaces 16 (2019) 29-42 ( abstract )
  212. Jianzhong Zheng et al.,
    Multishelled Hollow Structures of Yttrium Oxide for the Highly Selective and Ultrasensitive Detection of Methanol,
    Small 15 (2019) 1804688 ( abstract )
  213. Zhi Wen Chen, Jun‐Min Yan, Qing Jiang,
    Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction?
    Small Methods 3 (2019) 1800291 ( abstract )
  214. Kihun Jeong et al.,
    Carbon‐Nanotube‐Cored Cobalt Porphyrin as a 1D Nanohybrid Strategy for High‐Performance Lithium‐Ion Battery Anodes,
    Advanced Functional Materials 29 (2019) 1806937 ( abstract )
  215. Yi Li et al.,
    Insight into the compatibility between C4F7N and silver: Experiment and theory,
    Journal of Physics and Chemistry of Solids 126 (2019) 105-111 ( abstract )
  216. Yongliang Yong et al.,
    Ultrathin nanowire based on icosahedral W@Au12 and application as NO gas sensor,
    Journal of Physics and Chemistry of Solids 127 (2019) 68-75 ( abstract )
  217. Arshad Khan et al.,
    Solid emission color tuning of organic charge transfer cocrystals based on planar π-conjugated donors and TCNB,
    Journal of Solid State Chemistry 272 (2019) 96-101 ( abstract )
  218. Shradhanjali Sahoo et al.,
    Pressure induced phase transformations in diisopropylammonium bromide,
    Journal of Solid State Chemistry 274 (2019) 182-187 ( abstract )
  219. Ruiyang Zhang, Da Fu, Jiaming Ni, Chunbao Sun, Shaoxian Song,
    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,
    Effect of single metal dopant (Rh, Ru and Sn) on Ptn+ (n=3 and 4) clusters for controlled CO tolerance,
    Chemical Physics Letters 717 (2019) 82-86 ( abstract )
  222. Ziqiao Zheng, Huali Wang,
    Different elements doped graphene sensor for CO2 greenhouse gases detection: The DFT study,
    Chemical Physics Letters 721 (2019) 33-37 ( abstract )
  223. Fuzhu Liu, Tiantian Xue, Chao Wu, Shengchun Yang,
    Coadsorption of CO and O over strained metal surfaces,
    Chemical Physics Letters 722 (2019) 18-25 ( abstract )
  224. Mosayeb Naseri, Shiru Lin,
    2D Li2S monolayer: A global minimum lithium sulfide sandwich,
    Chemical Physics Letters 722 (2019) 58-63 ( abstract )
  225. Vladimir A. Basiuk, Diana Elena Tahuilan-Anguiano,
    Complexation of free-base and 3d transition metal(II) phthalocyanines with endohedral fullerene Sc3N@C80,
    Chemical Physics Letters 722 (2019) 146-152 ( abstract )
  226. Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili,
    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 )
  227. Jian Hou et al.,
    Two-dimensional methane hydrate: Plum-pudding structure and sandwich structure,
    Chemical Physics Letters 725 (2019) 38-44 ( abstract )
  228. Mehdi D. Esrafili, Safa Heidari,
    Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study,
    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,
    Chemical Physics Letters 728 (2019) 136-141 ( abstract )
  230. Yang Liu, Hong Zhang, Zhiming Zhang, Xiaotong Jia, Libao An,
    CO adsorption on Fe-doped vacancy-defected CNTs – A DFT study,
    Chemical Physics Letters 730 (2019) 316-320 ( abstract )
  231. Mehdi D. Esrafili, Safa Heidari,
    CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): A DFT study,
    Computational and Theoretical Chemistry 1151 (2019) 50-57 ( abstract )
  232. James Farrell, Rodrigo J. Martinez,
    Understanding hydroxide reactions with guanidinium-based anion exchange polymers under conditions relevant to bipolar membrane electrodialysis,
    Computational and Theoretical Chemistry 1155 (2019) 75-81 ( abstract )
  233. Xiuqin Dong, Shumin Chen, Yifei Chen, Minhua Zhang,
    Trace benzene removal from vinyl acetate with ZIFs: A computational study,
    Computational and Theoretical Chemistry 1158 (2019) 41-46 ( abstract )
  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,
    Electrochimica Acta 296 (2019) 545-554 ( abstract )
  235. Yaqing Yin et al.,
    A single-step fabrication of CoTe2 nanofilm electrode toward efficient overall water splittingn,
    Electrochimica Acta 307 (2019) 451-458 ( abstract )
  236. Waqas Siddique Subhani,
    Anti-solvent engineering for efficient semitransparent CH3NH3PbBr3 perovskite solar cells for greenhouse applications,
    Journal of Energy Chemistry 34 (2019) 12-19 ( abstract )
  237. Yongxin Xu et al.,
    Theoretical study of high-efficiency organic dyes with the introduction of different auxiliary heterocyclic acceptors based on IQ1 toward dye-sensitized solar cells,
    Journal of Molecular Graphics & Modelling 86 (2019) 170-178 ( abstract )
  238. Mehdi D. Esrafili,
    Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects,
    Journal of Molecular Graphics & Modelling 86 (2019) 209-218 ( abstract )
  239. Mehdi D. Esrafili, Soheila Asadollahi, Safa Heydari
    A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets,
    Journal of Molecular Graphics & Modelling 89 (2019) 41-49 ( abstract )
  240. Sergey V. Bondarchuk,
    Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach,
    Journal of Molecular Graphics & Modelling 89 (2019) 114-121 ( abstract )
  241. Mehdi D. Esrafili,
    Electric field assisted activation of CO2 over P-doped graphene: A DFT study,
    Journal of Molecular Graphics & Modelling 90 (2019) 192-198 ( abstract )
  242. Bei Miao et al.,
    DFT studies on the key competing reaction steps towards complete ethanol oxidation on transition metal catalysts,
    Computational Materials Science 156 (2019) 175-186 ( abstract )
  243. Xuefeng Liu, Xiao Chang, Lei Zhu, Xiaofang Li,
    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,
    Computational Materials Science 161 (2019) 321-329 ( abstract )
  245. A. Bautista Hernandez, W. Ibarra Hernandez, A.A. Pelaez Cid, J.H. Camacho Garcia, M. Salazar Villanueva,
    Prediction, and physic-chemical properties of (TiO2)n n=15-20 clusters and their possible catalytic application: A DFT study,
    Computational Materials Science 162 (2019) 228-235 ( abstract )
  246. S. Javadian, S. M Atashzar, H. Gharibi, M. Vafaee,
    Phosphorene and graphene flakes under the effect of external electric field as an anode material for high-performance lithium-ion batteries: A first-principles study,
    Computational Materials Science 165 (2019) 144-153 ( abstract )
  247. Bao Chen, Chuan-Hui Zhang, Dong-bai Sun, Ying Jin,
    First-principles calculations of initial Cr deposition on the Fe surface,
    Computational Materials Science 167 (2019) 183-190 ( abstract )
  248. Yinxiang Xu, Junbo Xu, Chao Yang,
    Separation of diverse alkenes from C2-C4 alkanes through nanoporous graphene membranes via local size sieving,
    Journal of Membrane Science 584 (2019) 227-235 ( abstract )
  249. Yi Li et al.,
    Study on the thermal interaction mechanism between C4F7N-N2 and copper, aluminum,
    Corrosion Science 153 (2019) 32-46 ( abstract )
  250. Yameng Li, Yongliang Guo, Wangao Chen, Zhaoyong Jiao, Shuhong Ma,
    Reversible hydrogen storage behaviors of Ti2N MXenes predicted by first-principles calculations,
    Journal of Materials Science 54 (2019) 493-505 ( abstract )
  251. Xu Wang, Yilong Liao,
    Selective detection of SO2 in SF6 insulation devices by Rh-doped HfSe2 monolayer: a first-principles study,
    Applied Physics A 125 (2019) 468 ( abstract )
  252. Di Wu et al.,
    Atomic Structures and Electronic Properties of Large-Sized GeN Clusters (N=45, 50, 55, 60, 65, 70) by First-Principles Global Search,
    Journal of Cluster Science 30 (2019) 371-377 ( abstract )
  253. Seol Heui Jang, Keon-Joon Lee, Junyoung Mun, Young-Kyu Han, Taeeun Yim,
    Chemically-induced cathode-electrolyte interphase created by lithium salt coating on Nickel-rich layered oxides cathode,
    Journal of Power Sources 410-411 (2019) 15-24 ( abstract )
  254. Ahmed Fetoh, Zeinab Salah, Gaber M. Abu El‐Reash,
    Structural studies and biological evaluation of Co (II), Ni (II) and Cu (II) complexes of carbohydrazone derived from ethyl acetoacetate in addition to crystallographic description of La (III) or Sm (III) catalytic activity abnormal product,
    Applied Organometallic Chemistry 33 (2019) e4727 ( abstract )
  255. Ahmed Fetoh, Mahdi A. Mohammed, Magdy M. Youssef, Gaber M. Abu El‐Reash,
    Synthesis, characterization, cyclic voltammetry and biological studies of Zn (II), Cd (II), Hg (II) and UO22+ complexes of thiosemicarbazone salt,
    Applied Organometallic Chemistry 33 (2019) e4787 ( abstract )
  256. Junlan Lv, Wei Feng, Siwei Yang, Huiling Liu, Xuri Huang,
    Methanol dissociation and oxidation on single Fe atom supported on graphitic carbon nitride,
    Applied Organometallic Chemistry 33 (2019) e4930 ( abstract )
  257. Safaa Eldin H. Etaiw, Dina M. Abd El-Aziz, Elham A. Ali,
    Crystal structure, cytotoxicity and biological activity of hydrogen bonded networks based on dimethyltin (IV) and bipodal ligands,
    Journal of Organometallic Chemistry 894 (2019) 43-60 ( abstract )
  258. Yanfeng Fang et al.,
    High‐Performance Electrocatalytic Conversion of N2 to NH3 Using Oxygen‐Vacancy‐Rich TiO2 In Situ Grown on Ti3C2Tx MXene,
    Advanced Energy Materials 9 (2019) 1803406 ( abstract )
  259. Zhen Pei et al.,
    Highly Sensitive, Stretchable Strain Sensor Based on Ag@COOH‐Functionalized CNTs for Stroke and Pronunciation Recognition,
    Advanced Electronic Materials 5 (2019) 1900227 ( abstract )
  260. Rui-Zhou Zhang, Hong-Ling Cui, Xiao-Hong Li,
    First-principles study of structural, electronic and optical properties of doped Ti2CF2 MXenes,
    Physica B: Condensed Matter 561 (2019) 90-96 ( abstract )
  261. Sanchali Mitra et al.,
    First principles study of Ag absorption mechanism in amorphous large silica clusters,
    Physica E: Low-dimensional Systems and Nanostructures 112 (2019) 26-35 ( abstract )
  262. Mehdi D. Esrafili,
    Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing,
    Physics Letters A 383 (2019) 1607-1614 ( abstract )
  263. Mehdi D. Esrafili, Parisasadat Mousavian,
    A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO,
    International Journal of Quantum Chemistry 119 (2019) e25857 ( abstract )
  264. Xiao Wang et al.,
    First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries,
    International Journal of Quantum Chemistry 119 (2019) e25913 ( abstract )
  265. Le Yang et al.,
    Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40: A density functional theory investigation,
    International Journal of Quantum Chemistry 119 (2019) e25921 ( abstract )
  266. Jiatian Chen et al.,
    Pentapnictogen heterocyclic monoanions: Structure, stability, and aromaticity,
    International Journal of Quantum Chemistry 119 (2019) e25961 ( abstract )
  267. Shaojiu Yan et al.,
    Reduced Graphene Oxide-Refined Cu Matrix Composites: An Experimental and First‐Principles Study,
    Crystal Research and Technology 54 (2019) 1800191 ( abstract )
  268. Dongdong Gao et al.,
    Interfacial engineering of 0D/2D SnS2 heterostructure onto nitrogen-doped graphene for boosted lithium storage capability,
    Journal of Colloid and Interface Science 538 (2019) 116-124 ( abstract )
  269. Xianghong Li, Shuduan Deng, Tong Lin, Xiaoguang Xie, Xin Xu,
    Inhibition action of triazolyl blue tetrazolium bromide on cold rolled steel corrosion in three chlorinated acetic acids,
    Journal of Molecular Liquids 274 (2019) 77-89 ( abstract )
  270. Yi Yu, Fang Zhang, Xiaoqiang Gao, Li Xu, Guoji Liu,
    Experiment, correlation and molecular simulation for solubility of 4-methylphthalic anhydride in different organic solvents from T=(278.15 to 318.15) K,
    Journal of Molecular Liquids 275 (2019) 768-777 ( abstract )
  271. Shweta Pal et al.,
    Experimental and theoretical investigation of aqueous and methanolic extracts of Prunus dulcis peels as green corrosion inhibitors of mild steel in aggressive chloride media,
    Journal of Molecular Liquids 276 (2019) 347-361 ( abstract )
  272. Nisha Saini et al.,
    PVP oxime-TiO2-adenine as a hybrid material: Decent synthesis and depiction with advanced theoretical measurements for anticorrosive behavior and antibacterial potentiality,
    Journal of Molecular Liquids 278 (2019) 438-451 ( abstract )
  273. Mohamed Taha, Hossam F. Nassar,
    Molecular design of mass-separating agents for separation of cyclic ethers and acetonitrile from water,
    Journal of Molecular Liquids 281 (2019) 324-331 ( abstract )
  274. Khalil Errahmane Kanouni, Yacine Benguerba, Alessandro Erto,
    Theoretical investigation of the solubility of some antiemetic drugs,
    Journal of Molecular Liquids 282 (2019) 626-632 ( abstract )
  275. A. K. Singh et al.,
    Solvent-free microwave assisted synthesis and corrosion inhibition study of a series of hydrazones derived from thiophene derivatives: Experimental, surface and theoretical study,
    Journal of Molecular Liquids 283 (2019) 788-803 ( abstract )
  276. Yi Yu, Xiaoqiang Gao, Zhouxuan Zang, Li Xu, Guoji Liu,
    Solid-liquid equilibrium for the ternary 2-naphthaldehyde+2-methyl-1,4-naphthoquinone+ethanol system: Determination, correlation and molecular simulation,
    Journal of Molecular Liquids 284 (2019) 131-138 ( abstract )
  277. Samira Benabid, Yacine Benguerba, Inas M. AlNashef, Nacerddine Haddaoui,
    Theoretical study of physicochemical properties of selected ammonium salt-based deep eutectic solvents,
    Journal of Molecular Liquids 285 (2019) 38-46 ( abstract )
  278. Fatemeh Mofidi, Adel Reisi-Vanani,
    Sensing and elimination of the hazardous materials such as Sarin by metal functionalized γ-graphyne surface: A DFT study,
    Journal of Molecular Liquids 286 (2019) 110929 ( abstract )
  279. Ahmed Fetoh, Mahdi A. Mohammed, Magdy M. Youssef, Gaber M. Abu El-Reash,
    Characterization, cyclic voltammetry and biological studies of divalent Co, Ni and Cu complexes of water-soluble, bioactive and photoactive thiosemicarbazone salt,
    Journal of Molecular Liquids 287 (2019) 110958 ( abstract )
  280. Tan Li et al.,
    A Density Functional Theory Study on the Acid‐Catalyzed Transesterification Mechanism for Biodiesel Production from Waste Cooking Oils,
    Journal of the American Oil Chemists Society 96 (2019) 137-145 ( abstract )
  281. M.M. Abutalib,
    A DFT based prediction of a new 2D zirconium disulfide Pmmm-ZrS2 monolayer: A quasi direct band gap semiconductor,
    Results in Physics 12 (2019) 903-907 ( abstract )
  282. Yingang Gui, Daikun Liu, Xiaodong Li, Chao Tang, Qu Zhou,
    DFT-based study on H2S and SOF2 adsorption on Si-MoS2 monolayer,
    Results in Physics 13 (2019) 102225 ( abstract )
  283. Lingyu Du et al.,
    Efficient synergism of electrocatalysis and physical confinement leading to durable high-power lithium-sulfur batteries,
    Nano Energy 57 (2019) 34-40 ( abstract )
  284. Fangyu Xiong et al.,
    Revealing the atomistic origin of the disorder-enhanced Na-storage performance in NaFePO4 battery cathode,
    Nano Energy 57 (2019) 608-615 ( abstract )
  285. Moon Mandal, Pakiza Begum, Ramesh C. Deka, Tarun K. Maji,
    Wood flour thermoset composites using chemically modified epoxidized soybean oil,
    European Journal of Wood and Wood Products 77 (2019) 569-580 ( abstract )
  286. Hui Shang, Tianye Wang, Wenhui Zhang,
    Sulfur vacancy formation at different MoS2 edges during hydrodesulfurization process: A DFT study,
    Chemical Engineering Science 195 (2019) 208-217 ( abstract )
  287. Yujia Zhang, Yinxiang Xu, Junbo Xu, Chao Yang,
    Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism,
    Chemical Engineering Science 203 (2019) 212-219 ( abstract )
  288. Peng Zheng et al.,
    DFT insights into the direct desulfurization pathways of DBT and 4,6-DMDBT catalyzed by Co-promoted and Ni-promoted MoS2 corner sites,
    Chemical Engineering Science 206 (2019) 249-260 ( abstract )
  289. Yufang Wu et al.,
    Tuning secondary building unit of Cu-BTC to simultaneously enhance its CO2 selective adsorption and stability under moisture,
    Chemical Engineering Journal 355 (2019) 815-821 ( abstract )
  290. Quan Chen, Jiewei Zheng, Jianchang Xu, Zhi Dang, Lijuan Zhang,
    Insights into sulfamethazine adsorption interfacial interaction mechanism on mesoporous cellulose biochar: Coupling DFT/FOT simulations with experiments,
    Chemical Engineering Journal 356 (2019) 341-349 ( abstract )
  291. Dongshun Deng et al.,
    Investigation of protic NH4SCN-based deep eutectic solvents as highly efficient and reversible NH3 absorbents,
    Chemical Engineering Journal 358 (2019) 936-943 ( abstract )
  292. Yingju Yang et al.,
    Reaction mechanism for NH3-SCR of NOx over CuMn2O4 catalyst,
    Chemical Engineering Journal 361 (2019) 578-587 ( abstract )
  293. Jiawen Wu, Qingyan Ma, Cheng Lian, Yuan Yuan, Donghui Long,
    Promoting polythionate intermediates formation by oxygen-deficient manganese oxide hollow nanospheres for high performance lithium-sulfur batteries,
    Chemical Engineering Journal 370 (2019) 556-564 ( abstract )
  294. Masood Sheikh Alivand et al.,
    Tuning the surface chemistry and porosity of waste-derived nanoporous materials toward exceptional performance in antibiotic adsorption: Experimental and DFT studies,
    Chemical Engineering Journal 374 (2019) 274-291 ( abstract )
  295. Xiaoping Gao et al.,
    FeN3-embedded carbon as an efficient sorbent for mercury adsorption: A theoretical study,
    Chemical Engineering Journal 374 (2019) 1337-1343 ( abstract )
  296. Feng CuiJu, Meng RanPing,
    Au30Si12: A DFT study of the pentakis icosidodechedron,
    Solid State Communications 288 (2019) 53-55 ( abstract )
  297. Abhijit Dutta, Paritosh Mondal,
    Density functional studies on structural, electronic and magnetic properties of Rhn (n=9-20) clusters and O-H bond of methanol activation by pure and ruthenium-doped rhodium clusters,
    Theoretical Chemistry Accounts 138 (2019) 7 ( abstract )
  298. Davood Farmanzadeh, Masoomeh Keyhanian,
    Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping,
    Theoretical Chemistry Accounts 138 (2019) 11 ( abstract )
  299. Mehdi D. Esrafili, Safa Heydari,
    B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide,
    Theoretical Chemistry Accounts 138 (2019) 57 ( abstract )
  300. Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender,
    Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius,
    Theoretical Chemistry Accounts 138 (2019) 80 ( abstract )
  301. Nassim Zeinali, Ibukun Oluwoye, Mohammednoor Altarawneh, Bogdan Z. Dlugogorski,
    The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring,
    Theoretical Chemistry Accounts 138 (2019) 90 ( abstract )
  302. Peng Zhang et al.,
    Modulation the electronic property of 2D monolayer MoS2 by amino acid,
    Applied Materials Today 14 (2019) 151-158 ( abstract )
  303. Omar Faye, Tanveer Hussain, Amir Karton and Jerzy Szpunar,
    Tailoring the capability of carbon nitride (C3N) nanosheets toward hydrogen storage upon light transition metal decoration,
    Nanotechnology 30 (2019) 075404 ( abstract )
  304. Cheng Cheng, Xilin Zhang and Zongxian Yang,
    Low-temperature preferential oxidation of CO over Ag monolayer decorated Mo2C (MXene) for purifying H2,
    Journal of Physics: Condensed Matter 31 (2019) 215201 ( abstract )
  305. Xinchang Wang, Chengchuan Wang, Xiaotian Shen, Karin Larsson and Fanghong Sun,
    DFT calculations of energetic stability and geometry of O-terminated B- and N-doped diamond (111)-1x1 surfaces,
    Journal of Physics: Condensed Matter 31 (2019) 265002 ( abstract )
  306. Yan Wang et al.,
    An electronic perturbation in TiC supported platinum monolayer catalyst for enhancing water-gas shift performance: DFT study,
    Journal of Physics: Condensed Matter 31 (2019) 305201 ( abstract )
  307. Lin Tao et al.,
    Evolution of calcite surface reconstruction and interface adsorption of calcite-CO2 with temperature,
    Materials Research Express 6 (2019) 025035 ( abstract )
  308. Xuhui Chen, Yanni Zhang, Yanbing Ren, Deng Wang and Jiangni Yun,
    Modulating the electronic properties of pure, B-doped and N-doped γ-graphdiyne via electric field,
    Materials Research Express 6 (2019) 095610 ( abstract )
  309. Ulises Guevara, Ramon Lopez, Jose Blanco and Jesus Nunez,
    Theoretical study of electronic properties and spin density in Pt-Co alloys,
    Materials Research Express 6 (2019) 096514 ( abstract )
  310. S. Ghosh, S. Pramanik and A. K. Mukherjee,
    Structure analysis of a phenylpyrazole carboxylic acid derivative crystallizing with three molecules in the asymmetric unit (Z' = 3) using X-ray powder diffraction,
    Powder Diffraction 34 (2019) 151-158 ( abstract )
  311. Song Yu, Jiang Bo, Lan Fengjuan,
    Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities,
    Fuel 235 (2019) 23-38 ( abstract )
  312. Muhammad Kashif Khan, Handi Setiadi Cahyadi, Sung-Min Kim, Jaehoon Kim,
    Efficient oil recovery from highly stable toxic oily sludge using supercritical water,
    Fuel 235 (2019) 460-472 ( abstract )
  313. Masoumeh Mousavi, Shahrzad Hosseinnezhad, Albert M. Hung, Ellie H. Fini,
    Preferential adsorption of nickel porphyrin to resin to increase asphaltene precipitation,
    Fuel 236 (2019) 468-479 ( abstract )
  314. Yu Song, Bo Jiang, Meijun Qu,
    Macromolecular evolution and structural defects in tectonically deformed coals,
    Fuel 236 (2019) 1432-1445 ( abstract )
  315. Yue Ma, Guiwu Lu, Changjin Shao, Xiangfang Li,
    Molecular dynamics simulation of hydrocarbon molecule adsorption on kaolinite (001) surface,
    Fuel 237 (2019) 989-1002 ( abstract )
  316. Jiajun Zhang et al.,
    Deoxygenation in anisole decomposition over bimetallic catalysts supported on HZSM-5,
    Fuel 239 (2019) 257-266 ( abstract )
  317. Tan Li et al.,
    Thermodynamic and kinetic studies on ·OH-involved photo-decarboxylation mechanism for waste cooking oils to biofuels,
    Fuel 254 (2019) 115665 ( abstract )
  318. N. Wang, F. Sun, Q. Zhou, D.M. Liao, Y.W. Yan,
    First-principles study on hydrogen diffusion mechanism of α-Al2O3Ti2O3 interface,
    Fusion Engineering and Design 142 (2019) 40-44 ( abstract )
  319. Daofei Lv et al.,
    Moisture stability of ethane‐selective Ni(II), Fe(III), Zr(IV)‐based metal-organic frameworks,
    AIChE Journal 65 (2019) e16616 ( abstract )
  320. Qiaobao Zhang et al.,
    Design and understanding of dendritic mixed-metal hydroxide nanosheets@N-doped carbon nanotube array electrode for high-performance asymmetric supercapacitors,
    Energy Storage Materials 16 (2019) 632-645 ( abstract )
  321. Rongfang Zhao et al.,
    Hollow hierarchical structure Co0.85Se as efficient electrocatalyst for the triiodide reduction in dye-sensitized solar cells,
    Solar Energy 178 (2019) 241-248 ( abstract )
  322. Sandeep Kumar, Rohit Y. Sathe, T.J. Dhilip Kumar,
    First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene,
    International Journal of Hydrogen Energy 44 (2019) 4889-4896 ( abstract )
  323. Masoumeh Shams, Adel Reisi-Vanani,
    Potassium decorated γ-graphyne as hydrogen storage medium: Structural and electronic properties,
    International Journal of Hydrogen Energy 44 (2019) 4907-4918 ( abstract )
  324. Yuan Dong et al.,
    Study on reversible hydrogen uptake and release of 1,2-dimethylindole as a new liquid organic hydrogen carrier,
    International Journal of Hydrogen Energy 44 (2019) 4919-4929 ( abstract )
  325. Fangfang Zheng, Huilong Dong, Yujin Ji, Youyong Li,
    Adsorption of hydrazine on XC3 (X = B, Al, N, Si, and Ge) nanosheets: A computational study,
    International Journal of Hydrogen Energy 44 (2019) 6055-6064 ( abstract )
  326. Frank J. Isidro-Ortega, Juan H. Pacheco-Sanchez, R. Alejo, Luis A. Desales-Guzman, J. Salvador Arellano,
    Theoretical studies in the stability of vacancies in zeolite templated carbon for hydrogen storage,
    International Journal of Hydrogen Energy 44 (2019) 6437-6447 ( abstract )
  327. Genjian Xu et al.,
    Heterofullerene-linked metal-organic framework with lithium decoration for storing hydrogen and methane gases,
    International Journal of Hydrogen Energy 44 (2019) 6702-6708 ( abstract )
  328. Jiguang Du, Xiyuan Sun, Gang Jiang, Chuanyu Zhang,
    Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study,
    International Journal of Hydrogen Energy 44 (2019) 6763-6772 ( abstract )
  329. Sezgin Aydin, Mehmet Simsek,
    The enhancement of hydrogen storage capacity in Li, Na and Mg-decorated BC3 graphene by CLICH and RICH algorithms,
    International Journal of Hydrogen Energy 44 (2019) 7354-7370 ( abstract )
  330. Sandeep Kumar, Rohit Y. Sathe, T.J. Dhilip Kumar,
    Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage material,
    International Journal of Hydrogen Energy 44 (2019) 12724-12732 ( abstract )
  331. Xiaoping Gao et al.,
    Single Mo atoms supported on N-Doped carbon with N/C edge-site for enhanced electrochemical hydrogen evolution,
    International Journal of Hydrogen Energy 44 (2019) 14861-14868 ( abstract )
  332. Ying Wang et al.,
    Mg@C60 nano-lamellae and its 12.50 wt% hydrogen storage capacity,
    International Journal of Hydrogen Energy 44 (2019) 15239-15245 ( abstract )
  333. Xin Chen, Rui Hu,
    DFT-based study of single transition metal atom doped g-C3N4 as alternative oxygen reduction reaction catalysts,
    International Journal of Hydrogen Energy 44 (2019) 15409-15416 ( abstract )
  334. Tuanfeng Li et al.,
    First-row transition metals and nitrogen co-doped carbon nanotubes: The exact origin of the enhanced activity for oxygen reduction reaction,
    Carbon 143 (2019) 859-868 ( abstract )
  335. Cai Zhang et al.,
    Suppressing the Pd-C interaction through B-doping for highly efficient oxygen reduction,
    Carbon 149 (2019) 370-379 ( abstract )
  336. Mehdi D. Esrafili, Safa Heydari,
    C59X Heterofullerenes (X=N, B, Si, P and S) as Catalysts for Reduction of N2O: A Comparative DFT Study,
    ChemistrySelect 4 (2019) 2267-2274 ( abstract )
  337. Mehdi D. Esrafili, Safa Heidari,
    C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O,
    ChemistrySelect 4 (2019) 4308-4315 ( abstract )
  338. Hiroaki Konishi, Taketoshi Minato, Takeshi Abe, Zempachi Ogumi,
    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,
    ChemistrySelect 4 (2019) 5984-5987 ( abstract )
  339. Wei Yu et al.,
    Isomer Structural Transformation in Au-Cu Alloy Nanoclusters: Water Ripple‐Like Transfer of Thiol Ligands,
    Particle & Particle Systems Characterization 36 (2019) 1800494 ( abstract )
  340. Song Xiao et al.,
    Theoretical study on the interaction of heptafluoro-iso-butyronitrile decomposition products with Al (1 1 1),
    Molecular Physics 117 (2019) 218-227 ( abstract )
  341. Navneet Sharma et al.,
    Host-guest complexation studies of p-tertbutylcalix[4]arene against ions of interest for radiological decontamination,
    Inorganica Chimica Acta 484 (2019) 111-124 ( abstract )
  342. Weinan Gong, Xiaoshuang Yin, Ying Liu, Yun Chen, Wenzhong Yang,
    2-Amino-4-(4-methoxyphenyl)-thiazole as a novel corrosion inhibitor for mild steel in acidic medium,
    Progress in Organic Coatings 126 (2019) 150-161 ( abstract )
  343. Habib Ashassi-Sorkhabi, Saleh Moradi-Alavian, Mehdi D. Esrafili, Amir Kazempour,
    Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights,
    Progress in Organic Coatings 131 (2019) 191-202 ( abstract )
  344. Nuzahat Habibul et al.,
    Uptake, accumulation and metabolization of 1-butyl-3-methylimidazolium bromide by ryegrass from water: Prospects for phytoremediation,
    Water Research 156 (2019) 82-91 ( abstract )
  345. C. Vieira Soares, A.A. Leitao, G. Maurin,
    Computational evaluation of the chemical warfare agents capture performances of robust MOFs,
    Microporous and Mesoporous Materials 280 (2019) 97-104 ( abstract )
  346. Genjian Xu et al.,
    Theoretical study of heterofullerene-linked metal–organic framework with lithium doping for CO2 capture and separation from CO2CH4 and CO2/H2 mixtures,
    Microporous and Mesoporous Materials 284 (2019) 385-392 ( abstract )
  347. Xiangjun Zheng et al.,
    N-, P-, and S-doped graphene-like carbon catalysts derived from onium salts with enhanced oxygen chemisorption for Zn-air battery cathodes,
    Applied Catalysis B-Environmental 241 (2019) 442-451 ( abstract )
  348. T. A. Zepeda et al.,
    Synergetic effect in RuxMo(1-x)S2/SBA-15 hydrodesulfurization catalysts: Comparative experimental and DFT studies,
    Applied Catalysis B-Environmental 251 (2019) 143-153 ( abstract )
  349. Jili Yuan et al.,
    Crystallization, cyanamide defect and ion induction of carbon nitride: Exciton polarization dissociation, charge transfer and surface electron density for enhanced hydrogen evolution,
    Applied Catalysis B-Environmental 251 (2019) 206-212 ( abstract )
  350. Yao Wang et al.,
    Catalytic Ru containing Pt3Mn nanocrystals enclosed with high-indexed facets: Surface alloyed Ru makes Pt more active than Ru particles for ethylene glycol oxidation,
    Applied Catalysis B-Environmental 253 (2019) 11-20 ( abstract )
  351. Hui Wen et al.,
    Formation of atmospheric molecular clusters consisting of methanesulfonic acid and sulfuric acid: Insights from flow tube experiments and cluster dynamics simulations,
    Atmospheric Environment 199 (2019) 380-390 ( abstract )
  352. Noemi Hernandez-Haro, Joaquin Ortega-Castro, Yaroslav B. Martynov, Rashid G. Nazmitdinov, Antonio Frontera,
    DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study,
    Chemical Physics 516 (2019) 225-231 ( abstract )
  353. Xiaojiao An, Yong Kang, Guishui Li,
    The interaction between chitosan and tannic acid calculated based on the density functional theory,
    Chemical Physics 520 (2019) 100-107 ( abstract )
  354. Lei Zhang, Shuai Lin,
    Effect of novel anchoring groups on the electronic and optical properties of water-splitting metal-free dye molecules: A first-principles investigation,
    Chemical Physics 522 (2019) 84-90 ( abstract )
  355. Zhaoyan Zhang, Junmiao Zhao, Jianling Tang, Hongshan Chen,
    Superatomic anion Al6O2− and the prospect for cluster assembled crystals,
    Chemical Physics 525 (2019) 110413 ( abstract )
  356. Jamila Jennane,
    Influence of sodium gluconate and cetyltrimethylammonium bromide on the corrosion behavior of duplex (α-β) brass in sulfuric acid solution,
    Materials Chemistry and Physics 227 (2019) 200-210 ( abstract )
  357. Li-Na Yang, Li-Guang Lin, A-Lan Meng, Zhen-Jiang Li,
    Theoretical insights into co-sensitization mechanism in Zn-porphyrin and Y123 co-sensitized solar cells,
    Journal of Photochemistry and Photobiology A: Chemistry 369 (2019) 25-33 ( abstract )
  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 )
  359. M. A. Bedair, S. A. Soliman, M. A. Hegazy, I. B. Obot & A. S. Ahmed,
    Empirical and theoretical investigations on the corrosion inhibition characteristics of mild steel by three new Schiff base derivatives,
    Journal of Adhesion Science and Technology 33 (2019) 1139-1168 ( abstract )
  360. Miao Li et al.,
    Computational study of transition states for reaction path of energetic material TKX-50,
    Journal of Energetic Materials 37 (2019) 240-250 ( abstract )
  361. A. Rajeh, M. A. Morsi, I. S. Elashmawi,
    Enhancement of spectroscopic, thermal, electrical and morphological properties of polyethylene oxide/carboxymethyl cellulose blends: Combined FT-IR/DFT,
    Vacuum 159 (2019) 430-440 ( abstract )
  362. Samiran Pramanik, Tanusri Dey, Alok Kumar Mukherjee,
    Five benzoic acid derivatives: Crystallographic study using X-ray powder diffraction, electronic structure and molecular electrostatic potential calculation,
    Journal of Molecular Structure 1175 (2019) 185-194 ( abstract )
  363. Mrinal Kanti Si, Sumit Kumar Pramanik, Vinayak Hingu, Bishwajit Ganguly,
    2-Amino-pentanoic acid and 1-Pyridiniumylacetate are new additives to generate distinct morphs of salt crystals: A combined computational and experimental study,
    Journal of Molecular Structure 1175 (2019) 728-733 ( abstract )
  364. Ayman E. Elkholy, Sameh A. Rizk, Ahmed M. Rashad,
    Enhancing lubricating oil properties using novel quinazolinone derivatives: DFT study and molecular dynamics simulation,
    Journal of Molecular Structure 1175 (2019) 788-796 ( abstract )
  365. Ahmed Fetoh, Kareem A. Asla, Ahmed A. El-Sherif, H. El-Didamony, Gaber M. Abu El-Reash,
    Synthesis, structural characterization, thermogravimetric, molecular modelling and biological studies of Co(II) and Ni(II) Schiff bases complexes,
    Journal of Molecular Structure 1178 (2019) 524-537 ( abstract )
  366. Bo Wu, Lei Zhang, Shuai Lin, Jingfa Li, Qihao Zhou,
    Experimental and first principles investigations on the photoisomerization and electrochemical properties of chlorophosphonazo III,
    Journal of Molecular Structure 1180 (2019) 151-157 ( abstract )
  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 )
  368. Jianguang Wang, Li Ma,
    Theoretical Study of Hydrogen Storage on Ti-Decorated BC3 Nanostructures,
    Journal of Nanoscience and Nanotechnology 19 (2019) 5650-5655 ( abstract )
  369. Violeta Alvarez-Venicio et al.,
    Preparation and Characterization of a Novel Organic Semiconductor Indacenedithiophene Derivative and the Corresponding Langmuir-Blodgett Thin Films,
    Journal of Nanoscience and Nanotechnology 19 (2019) 7244-7250 ( abstract )
  370. Yingying Huang et al.,
    Structural and Electronic Properties of Binary Clusters SimGen(m + n = 6-13),
    Journal of Nanoscience and Nanotechnology 19 (2019) 7879-7885 ( abstract )
  371. Zhijie Wei et al.,
    Adsorption of CH4 Molecules on Pt-Doped ZnO(0 0 1) Surfaces: A Density Functional Theory Study,
    Journal of Nanoelectronics and Optoelectronics 14 (2019) 513-520 ( abstract )
  372. Qianyi Cui et al.,
    Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion,
    Beilstein Journal of Nanotechnology 10 (2019) 540-548 ( abstract )
  373. Xuan Peng et al.,
    Guest selectivity in the supramolecular host networks fabricated by van der Waals force and hydrogen bond,
    Nano Research 12 (2019) 537-542 ( abstract )
  374. Davood Farmanzadeh, Azadeh Valipour,
    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 )
  375. Zhaolun Cui et al.,
    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,
    Adsorption 25 (2019) 661-667 ( abstract )
  377. Wenbao Liu et al.,
    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 )
  378. Rakesh Kumar et al.,
    Pyrene appended bis-triazolylated 1,4-dihydropyridine as a selective fluorogenic sensor for Cu2+,
    Dyes and Pigments 161 (2019) 162-171 ( abstract )
  379. Lei Zhang, Cunyu Li, Jingfa Li, Fan Jiang,
    Controlling directions of electron flow by light: A case study on TiO2 film with azo dyes,
    Dyes and Pigments 161 (2019) 277-282 ( abstract )
  380. Fanrong Yang, Jiguang Du, Gang Jiang,
    Ammonia adsorption on Pt-doped black phosphorous quantum dots (BPQDs): A DFT-D2 study,
    Superlattices and Microstructures 129 (2019) 146-151 ( abstract )
  381. Hong-ping Zhang et al.,
    Understanding interfacial interactions of polydopamine and glass fiber and their enhancement mechanisms in epoxy-based laminates,
    Composites Part A: Applied Science and Manufacturing 116 (2019) 62-71 ( abstract )
  382. Chuang Feng, Hongbo Qin, Daoguo Yang and Guoqi Zhang,
    First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers,
    Materials 12 (2019) 676 ( abstract )
  383. Akira Kusaba, Guanchen Li, Pawel Kempisty, Michael R. von Spakovsky and Yoshihiro Kangawa,
    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,
    Materials 12 (2019) 1379 ( abstract )
  385. Hui Zhu, Houyi Liu, Lei Yang and Beibei Xiao,
    How to Boost the Activity of the Monolayer Pt Supported on TiC Catalysts for Oxygen Reduction Reaction: A Density Functional Theory Study,
    Materials 12 (2019) 1560 ( abstract )
  386. Yi Yu et al.,
    Synergy between Ionic Liquids and CuCl2 in Gas–Liquid Phase Reactions of Acetylene Hydrochlorination,
    Catalysts 9 (2019) 504 ( abstract )
  387. Arfa Abrar Malik, Wenhong Yang, Zhifeng Ma and Wen-Hua Sun,
    The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study,
    Catalysts 9 (2019) 520 ( abstract )
  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 )
  389. Pengli Li, Yongli Shen, Dandan Wang, Yanli Chen and Yunfeng Zhao,
    Selective Adsorption-Based Separation of Flue Gas and Natural Gas in Zirconium Metal-Organic Frameworks Nanocrystals,
    Molecules 24 (2019) 1822 ( abstract )
  390. Ian B. Hutchison, Craig L. Bull, William G. Marshall, Andrew J. Urquhart and Iain D.H. Oswald,
    Pressure-Induced Polymorphism of Caprolactam: A Neutron Diffraction Study,
    Molecules 24 (2019) 2174 ( abstract )
  391. Jia-Ning Xu et al.,
    Corrosion Behavior of a Pyrite and Arsenopyrite Galvanic Pair in the Presence of Sulfuric Acid, Ferric Ions and HQ0211 Bacterial Strain,
    Minerals 9 (2019) 169 ( abstract )
  392. Nan Nan, Yimin Zhu, Yuexin Han and Jie Liu,
    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,
    Inorganics 7 (2019) 8 ( abstract )
  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 )
  405. Jomana Al-Nu'airat et al.,
    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 )
  412. Ambrish Singh et al.,
    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 )
  413. Weinan Gong et al.,
    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),
    Chemical Papers 73 (2019) 1389-1399 ( abstract )
  416. M. A. Bedair, A. S. Fouda, M. A. Ismail, Aliaa Mostafa,
    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 )
  421. Dachang Chen et al.,
    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 )
  423. Dachang Chen et al.,
    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 )
  424. Ella Awaltanova et al.,
    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 )
  425. Zeinab Hosseini Dastgerdi, Seyyed Salar Meshkat, Soleyman Hosseinzadeh, Mehdi D. Esrafili,
    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 )
  429. L. Q. Cai et al.,
    Metal Element Doping Graphene for the Oxygen Electrode: A Density Functional Calculation,
    International Journal of Electrochemical Science 14 (2019) 598-605 ( abstract )
  430. A. S. Fouda, S. A. Abd El-Maksoud, A. El-Hossiany, A. Ibrahim,
    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 )
  433. F. El Hajjaji et al.,
    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,
    Portugaliae Electrochimica Acta 37 (2019) 23-42 ( abstract )
  434. F. El Hajjaji et al.,
    1-Octyl-2-(octylthio)-1H-benzimidazole as a New and Effective Corrosion Inhibitor for Carbon Steel in 1 M HCl,
    Portugaliae Electrochimica Acta 37 (2019) 131-145 ( abstract )
  435. B. Banik, P. P. Sarmah, A. Dutta, P. Mondal, P. Das,
    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,
    Chinese Journal of Structural Chemistry 38 (2019) 211-223 ( abstract )
  439. Asmae Bouoidina et al.,
    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,
    Chemical Research in Chinese Universities 35 (2019) 85-100 ( abstract )
  440. Yuetan Su, Wenlang Li, Guiying Li, Zhimin Ao, Taicheng An,
    Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer,
    Chinese Journal of Catalysis 40 (2019) 664-672 ( abstract )
  441. Mengru Han, Yanan Zhou, Xuan Zhou, Wei Chu,
    Tunable Reactivity of MNi12 (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation,
    Acta Physico-Chimica Sinica 35 (2019) 850-857 ( abstract )
  442. Xingyu Zhou et al.,
    SinC13-n (n = 1-12) Clusters: An All-electron DFT Investigation,
    Materials Science-Medziagotyra 25 (2019) 214-218 ( abstract )
  443. Fahimeh Shojaie,
    Effect of the position of an epoxy group on the H-graphene cluster properties: The density functional theory calculations,
    Journal of Physical Studies 23 (2019) 1301 ( abstract )

Browse By:

Materials Studio Search Tool Tops 25,000 References

Want to see if your material has been studied using BIOVIA Materials Studio? Now you can search over 25,000 indexed references in the Materials Studio reference database. Type in any material or topic you are working on to see if others have studied it using Materials Studio.

START YOUR SEARCH

How to Innovate faster: A materials science webinar series