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DMol3 Scientific References - 2019

  1. Zhiqi Zhang et al.,
    The simplest construction of single-site catalysts by the synergism of micropore trapping and nitrogen anchoring,
    Nature Communications 10 (2019) 1657 ( abstract )
  2. Kohsuke Mori, Yuya Futamura, Shinya Masuda, Hisayoshi Kobayashi & Hiromi Yamashita,
    Controlled release of hydrogen isotope compounds and tunneling effect in the heterogeneously-catalyzed formic acid dehydrogenation,
    Nature Communications 10 (2019) 4094 ( abstract )
  3. Zongsu Han et al.,
    Cation-induced chirality in a bifunctional metal-organic framework for quantitative enantioselective recognition,
    Nature Communications 10 (2019) 5117 ( abstract )
  4. 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 )
  5. Naoki Miyazawa, Susumu Sakakibara, Masataka Hakamada & Mamoru Mabuchi,
    Electronic origin of antimicrobial activity owing to surface effect,
    Scientific Reports 9 (2019) 1091 ( abstract )
  6. Takahito Ohshiro et al.,
    Direct Analysis of Incorporation of an Anticancer Drug into DNA at Single-Molecule Resolution,
    Scientific Reports 9 (2019) 3886 ( abstract )
  7. Chuanchuan Zhang et al.,
    Static and dynamical isomerization of Cu38 cluster,
    Scientific Reports 9 (2019) 7564 ( abstract )
  8. Carmine Coluccini et al.,
    Tuning of the Electro-Optical Properties of Tetraphenylcyclopentadienone via Substitution of Oxygen with Sterically-Hindered Electron Withdrawing Groups,
    Scientific Reports 9 (2019) 12762 ( abstract )
  9. Meicheng Wen et al.,
    PdAg Nanoparticles within Core-Shell Structured Zeolitic Imidazolate Framework as a Dual Catalyst for Formic Acid-based Hydrogen Storage/Production,
    Scientific Reports 9 (2019) 15675 ( abstract )
  10. Jing Wang, Tian-Tian Liu, Chen-Ling Li & Ying Liu,
    A New Class of Scandium Carbide Nanosheet,
    Scientific Reports 9 (2019) 16624 ( abstract )
  11. 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 )
  12. Shoumiao Pi, Xiaoxing Zhang, Dachang Chen, and Ju Tang,
    Sensing properties of Ni-doped boron nitride nanotube to SF6 decomposed components: A DFT study,
    AIP Advances 9 (2019) 095101 ( abstract )
  13. Xin Tan, Hassan A. Tahini and Sean C. Smith,
    Understanding the high activity of mildly reduced graphene oxide electrocatalysts in oxygen reduction to hydrogen peroxide,
    Materials Horizons 6 (2019) 1409-1415 ( abstract )
  14. 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 )
  15. 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 )
  16. 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 )
  17. 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 )
  18. 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 )
  19. 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 )
  20. 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 )
  21. Li Xiao-Hong, Su Xiang-Ying and Zhang Rui-Zhou,
    Effect of vacancies on the structural and electronic properties of Ti2CO2,
    RSC Advances 9 (2019) 27646-27651 ( abstract )
  22. Jin-Hang Liu, Li-Ming Yang and Eric Ganz,
    Efficient electrocatalytic reduction of carbon dioxide by metal-doped β12-borophene monolayers,
    RSC Advances 9 (2019) 27710-27719 ( abstract )
  23. Rafat M. Amin et al.,
    Gamma radiation as a green method to enhance the dielectric behaviour, magnetization, antibacterial activity and dye removal capacity of Co–Fe LDH nanosheets,
    RSC Advances 9 (2019) 32544-32561 ( abstract )
  24. 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 )
  25. 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 )
  26. Liang Huang, Jinxing Chen, Linfeng Gan, Jin Wang and Shaojun Dong,
    Single-atom nanozymes,
    Science Advances 5 (2019) eaav5490 ( abstract )
  27. 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 )
  28. 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 )
  29. 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 )
  30. Sergey V. Bondarchuk,
    A unified model of impact sensitivity of metal azides,
    New Journal of Chemistry 43 (2019) 1459-1468 ( abstract )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. Xin Song et al.,
    Ozone generation mechanism over phosphorus and the impact of H2O with density functional modeling,
    New Journal of Chemistry 43 (2019) 14781-14785 ( abstract )
  36. Hossein Roohi and Nastaran Askari Ardehjani,
    Exploring the adsorption of CO toxic gas on pristine and M-doped (M = Ti, Cr, Fe, Ni and Zn) GaN nanosheets,
    New Journal of Chemistry 43 (2019) 15280-15292 ( abstract )
  37. 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 )
  38. Liang Feng et al.,
    Imprinted Apportionment of Functional Groups in Multivariate Metal-Organic Frameworks,
    Journal of the American Chemical Society 141 (2019) 14524-14529 ( abstract )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. Li Yang, Lei Sun, Wei-Qiao Deng,
    Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials,
    Journal of Physical Chemistry A 123 (2019) 7847-7854 ( abstract )
  44. Katyanna S. Bezerra et al.,
    Ribosomal RNA-Aminoglycoside Hygromycin B Interaction Energy Calculation within a Density Functional Theory Framework,
    Journal of Physical Chemistry B 123 (2019) 6421-6429 ( abstract )
  45. Siyan Gao, Yongli Huang, Xi Zhang, Chang Q. Sun,
    Unexpected Solute Occupancy and Anisotropic Polarizability in Lewis Basic Solutions,
    Journal of Physical Chemistry B 123 (2019) 8512-8518 ( abstract )
  46. Xiaoru Ma, Feng Zheng, Cornelia G. C. E. van Sittert, Qinghua Lu,
    Role of Intrinsic Factors of Polyimides in Glass Transition Temperature: An Atomistic Investigation,
    Journal of Physical Chemistry B 123 (2019) 8569-8579 ( abstract )
  47. 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 )
  48. 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 )
  49. 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 )
  50. 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 )
  51. 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 )
  52. 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 )
  53. 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 )
  54. 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 )
  55. 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 )
  56. 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 )
  57. 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 )
  58. 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 )
  59. 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 )
  60. 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 )
  61. 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 )
  62. 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 )
  63. Hui-Yan Zhao et al.,
    B12@Mg20B12: A Stable Molecular Pentakis Dodecahedron,
    Journal of Physical Chemistry C 123 (2019) 17639-17643 ( abstract )
  64. Zhi-Peng Wu et al.,
    Poisonous Species in Complete Ethanol Oxidation Reaction on Palladium Catalysts,
    Journal of Physical Chemistry C 123 (2019) 20853-20868 ( abstract )
  65. Yiteng Zheng et al.,
    Molybdenum Oxide, Oxycarbide, and Carbide: Controlling the Dynamic Composition, Size, and Catalytic Activity of Zeolite-Supported Nanostructures,
    Journal of Physical Chemistry C 123 (2019) 22281-22292 ( abstract )
  66. Bhawna Chugh et al.,
    An Exploration about the Interaction of Mild Steel with Hydrochloric Acid in the Presence of N-(Benzo[d]thiazole-2-yl)-1-phenylethan-1-imines,
    Journal of Physical Chemistry C 123 (2019) 22897-22917 ( abstract )
  67. Paulo G. M. Mileo et al.,
    Unraveling the Water Adsorption Mechanism in the Mesoporous MIL-100(Fe) Metal-Organic Framework,
    Journal of Physical Chemistry C 123 (2019) 23014-23025 ( abstract )
  68. Mengnan Qu, Gangqiang Qin, Aijun Du, Jianfen Fan, Qiao Sun,
    B80 Fullerene: A Promising Metal-Free Photocatalyst for Efficient Conversion of CO2 to HCOOH,
    Journal of Physical Chemistry C 123 (2019) 24193-24199 ( abstract )
  69. Takeharu Yoshii, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita,
    Design of Pd-Graphene-Au Nanorod Nanocomposite Catalyst for Boosting Suzuki-Miyaura Coupling Reaction by Assistance of Surface Plasmon Resonance,
    Journal of Physical Chemistry C 123 (2019) 24575-24583 ( abstract )
  70. Henrik Gronbeck and Clemens Barth,
    Oxygen Adsorption on Graphene-Encapsulated Palladium Nanoparticles Imaged by Kelvin Probe Force Microscopy,
    Journal of Physical Chemistry C 123 (2019) 24615-24625 ( abstract )
  71. Jiguo Tu, Xiang Xiao, Mingyong Wang, Shuqiang Jiao,
    Hierarchical Flower-Like MoS2 Microspheres and Their Efficient Al Storage Properties,
    Journal of Physical Chemistry C 123 (2019) 26794-26802 ( abstract )
  72. 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 )
  73. 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 )
  74. 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 )
  75. Pei Zhao et al.,
    Experimental and Molecular Simulation Studies of the Attachment Behavior of Photoinitiator XBPO Crystals in Different Solvents,
    Langmuir 35 (2019) 9308-9317 ( abstract )
  76. Cecelia E. Wood, Odeta Qafoku, John S. Loring, Anne M. Chaka,
    Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2,
    Environmental Science & Technology Letters 6 (2019) 592-599 ( abstract )
  77. 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 )
  78. 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 )
  79. 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 )
  80. 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 )
  81. Nassim Zeinali, Ibukun Oluwoye, Mohammednoor Altarawneh, Bogdan Z. Dlugogorski,
    Destruction of dioxin and furan pollutants via electrophilic attack of singlet oxygen,
    Ecotoxicology and Environmental Safety 184 (2019) 109605 ( abstract )
  82. Lidan Xiong, Jie Tang, Yiming Li, Li Li,
    Phototoxic risk assessment on benzophenone UV filters: In vitro assessment and a theoretical model,
    Toxicology in Vitro 60 (2019) 180-186 ( abstract )
  83. 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 )
  84. 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 )
  85. 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 )
  86. J. S. Rodriguez et al.,
    Structural and Optoelectronic Properties of the α-, β-, and γ-Glycine Polymorphs and the Glycine Dihydrate Crystal: A DFT Study,
    Crystal Growth & Design 19 (2019) 5204-5217 ( abstract )
  87. 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 )
  88. 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 )
  89. 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 )
  90. 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 )
  91. 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 )
  92. 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 )
  93. 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 )
  94. 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 )
  95. 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 )
  96. Peng Zhang, Xiangyang Mao, Bolun Yang,
    Mechanistic Study on Adsorption Desulfurization Using Modified Graphene,
    Industrial & Engineering Chemistry Research 58 (2019) 10589-10598 ( abstract )
  97. Qinli Tang et al.,
    First-Principle Study on Heterofullerenes: Effective and Multifunctional in Hg Removal,
    Industrial & Engineering Chemistry Research 58 (2019) 11101-11110 ( abstract )
  98. 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 )
  99. Pengzhao Wang, Siqi Wang, Chaohe Yang, Chunyi Li, Xiaojun Bao,
    Effect of Aluminum Addition and Surface Moisture Content on the Catalytic Activity of Sulfated Zirconia in n-Butane Isomerizations,
    Industrial & Engineering Chemistry Research 58 (2019) 14638-14645 ( abstract )
  100. Hao Yan et al.,
    Influence of Lewis Acid on the Activity and Selectivity of Pt/MCM-41 (Al) Catalysts for Oxidation of C3 Polyols in Base-Free Medium,
    Industrial & Engineering Chemistry Research 58 (2019) 20259-20269 ( abstract )
  101. 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 )
  102. 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 )
  103. 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 )
  104. 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 )
  105. Zhenxin Zhang, Masahiro Sadakane, Michikazu Hara, Yanshuo Li, Wataru Ueda,
    Intramolecular Electron Transfer and Oxygen Transfer of Phosphomolybdate Molecular Wires,
    Inorganic Chemistry 58 (2019) 12272-12279 ( abstract )
  106. Xiao-Li Wang et al.,
    Molecular Modulation of a Molybdenum-Selenium Cluster by Sulfur Substitution To Enhance the Hydrogen Evolution Reaction,
    Inorganic Chemistry 58 (2019) 12415-12421 ( abstract )
  107. Chih-Chiang Chiu, Fa-Kuen Shieh, Hui-Hsu Gavin Tsai,
    Ligand Exchange in the Synthesis of Metal-Organic Frameworks Occurs Through Acid-Catalyzed Associative Substitution,
    Inorganic Chemistry 58 (2019) 14457-14466 ( abstract )
  108. Ehsan Shakerzadeh, Hosein Hamadi, Mehdi D. Esrafili,
    Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene,
    Inorganic Chemistry Communications 106 (2019) 190-196 ( abstract )
  109. 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 )
  110. 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 )
  111. Abhijit Dutta, Abhijit Shyam, Paritosh Mondal,
    Density functional investigation on structural, electronic and magnetic properties of ruthenium- or osmium-doped rhodium clusters and their application towards H2S gas sensing and activation,
    The European Physical Journal Plus 134 (2019) 497 ( abstract )
  112. 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 )
  113. 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 )
  114. Jian Cui et al.,
    Zinc oxide with dominant (100) facets boosts vulcanization activity,
    European Polymer Journal 113 (2019) 148-154 ( abstract )
  115. Jinxin Liu et al.,
    Regulation of Two-Dimensional Lattice Deformation Recovery,
    iScience 13 (2019) 277-283 ( abstract )
  116. Pengjing Chen et al.,
    Nano-Intermetallic InNi3C0.5 Compound Discovered as a Superior Catalyst for CO2 Reutilization,
    iScience 13 (2019) 315-324 ( abstract )
  117. Takashi Toyao et al.,
    Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO2,
    ChemCatChem 11 (2019) 449-456 ( abstract )
  118. 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 )
  119. 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 )
  120. Alan Meng et al.,
    Ag/ZrO2/MWCNT Nanocomposite as Non‐Platinum Electrocatalysts for Enhanced Oxygen Reduction Reaction,
    ChemCatChem 11 (2019) 2900-2908 ( abstract )
  121. Shuo Li, Yibin Liu, Xiang Feng, Xiaobo Chen, Chaohe Yang,
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    Engineering of Surface Environment of Pd Nanoparticle Catalysts on Carbon Support with Pyrene-Thiol Ligands for Semihydrogenation of Alkynes,
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  141. Yufang Wu, Yiwei Sun, Jing Xiao, Xun Wang, and Zhong Li,
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    Exploiting Synergistic Effects of Intermolecular Interactions To Synthesize Hybrid Rejuvenators To Revitalize Aged Asphalt,
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  145. Masoumeh Mousavi, Daniel J. Oldham, Shahrzad Hosseinnezhad, Elham H. Fini,
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  146. Hao Cui, Dachang Chen, Ying Zhang, Xiaoxing Zhang,
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    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,
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    Why nitrogen favors oxygen reduction on graphitic materials,
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    Environment-friendly, co-catalyst- and solvent-free fixation of CO2 using an ionic zinc(II)-porphyrin complex immobilized in porous metal-organic frameworks,
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    Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study,
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    Adsorption of HPOx and CaHPOx (x=1,4) molecules on anatase TiO2 (001) surfaces,
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    Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study,
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    Exploring adsorption behavior and oxidation mechanism of mercury on monolayer Ti2CO2 (MXenes) from first principles,
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    Theoretical study on the interaction between C5-PFK and Al (111), Ag (111): A comparative study,
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    Density functional theory study of small Ag cluster adsorbed on graphyne,
    Applied Surface Science 465 (2019) 93-102 ( abstract )
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    Interaction between polysaccharide monomer and SiO2/Al2O3/CaCO3 surfaces: A DFT theoretical study,
    Applied Surface Science 466 (2019) 607-614 ( abstract )
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    Mechanism insights into elemental mercury oxidation on RuO2(110) surface: A density functional study,
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  266. 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 )
  267. 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 )
  268. 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 )
  269. 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 )
  270. 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,
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  271. 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 )
  272. 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 )
  273. 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 )
  274. 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 )
  275. Zhengwei Zhang, Qiang Wang,
    Surface course in Rochow reaction: First-principle study,
    Applied Surface Science 471 (2019) 462-468 ( abstract )
  276. 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 )
  277. 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 )
  278. Xiaoping Gao et al.,
    Mo isolated single atoms on S, N-codoped carbon as efficient catalyst for hydrogen evolution reaction: A theoretical evaluation,
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  279. 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,
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    Tailoring interfacial compatibility and electrical breakdown properties in polypropylene based composites by surface functionalized POSS,
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  281. Leila Tabari, Davood Farmanzadeh,
    Interesting adsorption behavior of C60O fullerene oxide isomers toward O3 and CO molecules: A DFT study,
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  282. Dachang Chen et al.,
    High selectivity n-type InSe monolayer toward decomposition products of sulfur hexafluoride: A density functional theory study,
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  283. 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,
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  284. 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 )
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    CH4 activation and sensing on hexagonal WO3 (001) and (110) surfaces,
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  286. 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 )
  287. 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,
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    Wetting mechanism of CMAS melt on YSZ surface at high temperature: First-principles calculation,
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  289. Lei Zhang, Bo Wu,
    Understanding adsorption of nucleobases on CH3NH3PbI3 surfaces toward biological applications of halide perovskite materials,
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  290. 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,
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    C2N monolayer as NH3 and NO sensors: A DFT study,
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  293. 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 )
  294. 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,
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    Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study,
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    Comparison of interactions between aluminium hydride oxide surfaces and three energetic plasticizers: DFT calculations,
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  297. 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,
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    Surface stress-based biosensor with stable conductive AuNPs network for biomolecules detection,
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  299. Xiaoxu Wang, Chunmei Tang, Xiaofeng Zhou, Weihua Zhu, Chun Cheng,
    Theoretical investigating of graphene/antimonene heterostructure as a promising high cycle capability anodes for fast-charging lithium ion batteries,
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  300. Xiang Sun, Kai Zheng, Miao Cai, Jiading Bao, Xianping Chen,
    Excellent carrier mobility and opto/electronics performance material prediction: Focusing on single layer X2Te3 (X=Sb, Bi),
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    Electronic and optical properties of C-doped BN nanotubes by adsorption of typical decomposition products of C3F7CN gas,
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    Graphyne doped with transition-metal single atoms as effective bifunctional electrocatalysts for water splitting,
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    Effect of copper size and structure on catalytic hydrogenation of acetyl: A comparative DFT study,
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    Understanding the correlation between the electronic structure and catalytic behavior of TiC(001) and TiN(001) surfaces: DFT study,
    Applied Surface Science 494 (2019) 57-62 ( abstract )
  305. Mehdi D. Esrafili, Mehdi Vatanzadeh,
    Si-coordinated nitrogen doped graphene: A robust and highly active catalyst for NO+CO reaction,
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  306. M. S. M. Shukri, M. N. S. Saimin, M. K. Yaakob, M. Z. A. Yahya, M. F. M. Taib,
    Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study,
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  307. Hao Cui, Xiaoxing Zhang, Yi Li, Dachang Chen, Ying Zhang,
    First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger,
    Applied Surface Science 494 (2019) 859-866 ( abstract )
  308. Yue He, Min Lai, Fengzhou Fang,
    A numerical study on nanometric cutting mechanism of lutetium oxide single crystal,
    Applied Surface Science 496 (2019) 143715 ( abstract )
  309. Qixiang Zhang, Chunmei Tang, Ling Fu,
    The first-principle study on the performance of biaxial strained graphdiyne as the Li-ion battery anode,
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    Adsorption of hydrogen sulfide by amine-functionalized metal organic framework (MOF-199): An experimental and simulation study,
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    Anchoring CuO Nanoparticles On C, N‐Codoped G‐C3N4 Nanosheets from Melamine‐Entrapped MOF Gel for High‐Efficiency Oxygen Evolution,
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    Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering,
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    Surface protection of steel in oil well acidizing fluids using L-theanine-based corrosion inhibitor formulations: Experimental and theoretical evaluation,
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    Multishelled Hollow Structures of Yttrium Oxide for the Highly Selective and Ultrasensitive Detection of Methanol,
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    Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction?
    Small Methods 3 (2019) 1800291 ( abstract )
  316. Cheng Cheng, Xilin Zhang, Zongxian Yang, Kersti Hermansson,
    Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation,
    Advanced Theory and Simulations 2 (2019) 1900006 ( abstract )
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    Computationally Assisted Assessment of the Metal‐Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer,
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    Carbon‐Nanotube‐Cored Cobalt Porphyrin as a 1D Nanohybrid Strategy for High‐Performance Lithium‐Ion Battery Anodes,
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    Substrate‐Dependent Molecular and Nanostructural Orientation of Nafion Thin Films,
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    Insight into the compatibility between C4F7N and silver: Experiment and theory,
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    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 )
  322. Mehdi D. Esrafili, Safa Heydari,
    A promising and new single-atom catalyst for CO oxidation: Si-embedded MoS2 monolayer,
    Journal of Physics and Chemistry of Solids 135 (2019) 109123 ( abstract )
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    Solid emission color tuning of organic charge transfer cocrystals based on planar π-conjugated donors and TCNB,
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    Pressure induced phase transformations in diisopropylammonium bromide,
    Journal of Solid State Chemistry 274 (2019) 182-187 ( abstract )
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    Near-infrared phosphorescence emission of Zn(II) coordination polymer based on 3,5-bis(1-imidazoly)pyridine: Syntheses, structure and photoelectron performance,
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  326. 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 )
  327. 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 )
  328. 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 )
  329. 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 )
  330. 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 )
  331. Mosayeb Naseri, Shiru Lin,
    2D Li2S monolayer: A global minimum lithium sulfide sandwich,
    Chemical Physics Letters 722 (2019) 58-63 ( abstract )
  332. 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 )
  333. 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 )
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    Two-dimensional methane hydrate: Plum-pudding structure and sandwich structure,
    Chemical Physics Letters 725 (2019) 38-44 ( abstract )
  335. 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 )
  336. 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 )
  337. 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 )
  338. Min Ruan, Qing Yang, Menghao Wu, Baoshan Wang, Junming Liu,
    Theoretical study of oxygen molecules adsorption on M3C12S12 (M=Co, Rh)—Class 2D metal - organic frameworks,
    Chemical Physics Letters 731 (2019) 136581 ( abstract )
  339. Lei Zhang, Xiaoxue Zhang,
    Aggregation of molecular halide perovskite Cs4PbX6: A first-principles investigation,
    Chemical Physics Letters 732 (2019) 136653 ( abstract )
  340. Ekemini Ituen, Victor Mkpenie, Ekere Ekemini,
    Corrosion inhibition of X80 steel in simulated acid wash solution using glutathione and its blends: Experimental and theoretical studies,
    Colloids and Surfaces A: Physicochemical and Engineering Aspects 578 (2019) 123597 ( abstract )
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    Bio-inspired incorporation of functionalized graphene oxide into carbon nanotube fibers for their efficient mechanical reinforcement,
    Composites Science and Technology 181 (2019) 107680 ( abstract )
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    CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): A DFT study,
    Computational and Theoretical Chemistry 1151 (2019) 50-57 ( abstract )
  343. 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 )
  344. 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 )
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    The interaction of hyaluronic acid and graphene tuned by functional groups: A density functional study,
    Computational and Theoretical Chemistry 1165 (2019) 112559 ( abstract )
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    Density functional calculations of the adsorption and decomposition of RDX-AP on Al (111) surface,
    Computational and Theoretical Chemistry 1167 (2019) 112604 ( abstract )
  347. 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 )
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    A single-step fabrication of CoTe2 nanofilm electrode toward efficient overall water splittingn,
    Electrochimica Acta 307 (2019) 451-458 ( abstract )
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    Relaxation phenomena and conductivity mechanisms in anion-exchange membranes derived from polyketone,
    Electrochimica Acta 319 (2019) 253-263 ( abstract )
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    Composition-dependent electrochemical activity of Ag-based alloy nanotubes for efficient nitrogen reduction under ambient conditions,
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    Anti-solvent engineering for efficient semitransparent CH3NH3PbBr3 perovskite solar cells for greenhouse applications,
    Journal of Energy Chemistry 34 (2019) 12-19 ( abstract )
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    Understanding the atomic and electronic structures origin of defect luminescence of CdSe quantum dots in glass matrix,
    Journal of the American Ceramic Society 102 (2019) 5375-5385 ( abstract )
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    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 )
  354. 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 )
  355. 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 )
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    Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach,
    Journal of Molecular Graphics & Modelling 89 (2019) 114-121 ( abstract )
  357. 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 )
  358. Lei Zhang, Kun Xu,
    Understanding substitution effects on dye structures and optoelectronic properties of molecular halide perovskite Cs4MX6 (M=Pb, Sn, Ge; X= Br, I, Cl),
    Journal of Molecular Graphics & Modelling 91 (2019) 172-179 ( abstract )
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    Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations,
    Journal of Molecular Graphics & Modelling 92 (2019) 313-319 ( abstract )
  360. Mehdi D. Esrafili, Safa Heydari,
    An effective approach for tuning catalytic activity of C3N nanosheets: Chemical-doping with the Si atom,
    Journal of Molecular Graphics & Modelling 92 (2019) 320-328 ( abstract )
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    DFT studies on the key competing reaction steps towards complete ethanol oxidation on transition metal catalysts,
    Computational Materials Science 156 (2019) 175-186 ( abstract )
  362. 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 )
  363. 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 )
  364. 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 )
  365. 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 )
  366. Bao Chen, Chuan-Hui Zhang, Dong-bai Sun, Ying Jin,
    First-principles calculations of initial Cr deposition on the Fe surface,
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    Computational study on catalytic performance of BC3 and NC3 nanosheets as cathode electrocatalysts for nonaqueous Li-O2 batteries,
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    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,
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    Comparative Studies of Some Novel Cu2+ and Fe3+ Chelates Derived From Tricine (L1) by Single Crystal X‐ray, Spectroscopic and Biological Data: Applications to Investigate Antitumor Activity,
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    Physica E: Low-dimensional Systems and Nanostructures 113 (2019) 43-46 ( abstract )
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    Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113576 ( abstract )
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  395. Lihong Shi, Jia He, Dengfeng Li,
    Impacts of phase transformation on the thermoelectric properties of ZnO nanowires,
    Physics Letters A 383 (2019) 3118-3122 ( abstract )
  396. Shouxiao Ma, Liancun Su, Li Jin, Jinsheng Su, Ying Jin,
    A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger,
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    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,
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    Conjugated donor-acceptor (D-A) supramolecule catalyst for visible-light-driven photocatalytic removal of bromate in water,
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    Experiment, correlation and molecular simulation for solubility of 4-methylphthalic anhydride in different organic solvents from T=(278.15 to 318.15) K,
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    Molecular design of mass-separating agents for separation of cyclic ethers and acetonitrile from water,
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    Sensing and elimination of the hazardous materials such as Sarin by metal functionalized γ-graphyne surface: A DFT study,
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    Characterization, cyclic voltammetry and biological studies of divalent Co, Ni and Cu complexes of water-soluble, bioactive and photoactive thiosemicarbazone salt,
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    Multiscale modeling of active layer of hybrid organic-inorganic solar cells for photovoltaic applications by means of density functional theory and integral equation theory of molecular liquids,
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  437. Xiangpeng Gao, Mingyang Li, Yuming Zhao, Yan Zhang,
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  438. Minhua Zhang, Jianyu Zhuang, Xingyu Wu, Yingzhe Yu,
    Experimental and theoretical insights into the cyclotrimerization of acetylene during vinyl acetate synthesis,
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    Au30Si12: A DFT study of the pentakis icosidodechedron,
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    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,
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    Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping,
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    B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide,
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    Tailoring the capability of carbon nitride (C3N) nanosheets toward hydrogen storage upon light transition metal decoration,
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    Modulating the electronic properties of pure, B-doped and N-doped γ-graphdiyne via electric field,
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    Theoretical study of electronic properties and spin density in Pt-Co alloys,
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    Experimental and density functional theory study on humidity sensing properties of copper phthalocyanine (CuPc),
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    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 )
  457. Song Yu, Jiang Bo, Lan Fengjuan,
    Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities,
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    Efficient oil recovery from highly stable toxic oily sludge using supercritical water,
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    Preferential adsorption of nickel porphyrin to resin to increase asphaltene precipitation,
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    Macromolecular evolution and structural defects in tectonically deformed coals,
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    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 )
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    Potassium decorated γ-graphyne as hydrogen storage medium: Structural and electronic properties,
    International Journal of Hydrogen Energy 44 (2019) 4907-4918 ( abstract )
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    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 )
  474. Frank J. Isidro-Ortega, Juan H. Pacheco-Sanchez, R. Alejo, Luis A. Desales-Guzman, J. Salvador Arellano,
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    Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study,
    International Journal of Hydrogen Energy 44 (2019) 6763-6772 ( abstract )
  477. 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 )
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    Charge-controlled switchable H2 storage on conductive borophene nanosheet,
    International Journal of Hydrogen Energy 44 (2019) 20150-20157 ( abstract )
  484. Hao Jiang, Xin-Lu Cheng,
    Highly selective 3D porous graphene membrane for organic gas separation derived from polyphenylene,
    International Journal of Hydrogen Energy 44 (2019) 24267-24276 ( abstract )
  485. Reza Khakpour, Majid Peyravi, Mohsen Jahanshahi, Mohammad Soleimani Lashkenari,
    A new durable and high performance platinum supported on Ag–Ni-porous coordination polymer as an anodic DMFC nano-electrocatalyst: DFT and experimental investigation,
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    Effect of boron substitution on hydrogen storage in Ca/DCV graphene: A first-principle study,
    International Journal of Hydrogen Energy 44 (2019) 27511-27528 ( abstract )
  488. Jing-Jing Guo, Hui-Yan Zhao, Ling-Yan Ai. Jing Wang, Ying Liu,
    B12@Mg20Al12 core-shell molecule: A candidate for high-capacity hydrogen storage material,
    International Journal of Hydrogen Energy 44 (2019) 28235-28241 ( abstract )
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    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 )
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    Suppressing the Pd-C interaction through B-doping for highly efficient oxygen reduction,
    Carbon 149 (2019) 370-379 ( abstract )
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    Ag-doping behavior on (8, 0) single-walled carbon nanotube with single C-vacancy or pyridine-like N3 defect: a DFT study,
    Carbon Letters 29 (2019) 625-631 ( abstract )
  492. Juan Ren, Ning C. Zhang, Song B. Zhang and Ping P. Liu,
    Effect of 3D-transition metal doping concentration on electronic structure and magnetic properties of Γ-graphyne,
    Fullerenes, Nanotubes and Carbon Nanostructures 27 (2019) 684-694 ( abstract )
  493. 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 )
  494. Mehdi D. Esrafili, Safa Heidari,
    C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O,
    ChemistrySelect 4 (2019) 4308-4315 ( abstract )
  495. 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 )
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    An Ab Initio Molecular Dynamics study of Low Temperature Effects in Crystalline α‐HMX,
    Physica Status Solidi b 256 (2019) 1900057 ( abstract )
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    Isomer Structural Transformation in Au-Cu Alloy Nanoclusters: Water Ripple‐Like Transfer of Thiol Ligands,
    Particle & Particle Systems Characterization 36 (2019) 1800494 ( abstract )
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    Theoretical study on the interaction of heptafluoro-iso-butyronitrile decomposition products with Al (1 1 1),
    Molecular Physics 117 (2019) 218-227 ( abstract )
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    Host-guest complexation studies of p-tertbutylcalix[4]arene against ions of interest for radiological decontamination,
    Inorganica Chimica Acta 484 (2019) 111-124 ( abstract )
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    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 )
  501. 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 )
  502. Jiaying Zhang,
    Study on syngas methanation mechanism over Ni4/MCM-41 catalyst based on density functional theory,
    Progress in Reaction Kinetics and Mechanism 44 (2019) 222-233 ( abstract )
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    Uptake, accumulation and metabolization of 1-butyl-3-methylimidazolium bromide by ryegrass from water: Prospects for phytoremediation,
    Water Research 156 (2019) 82-91 ( abstract )
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    Computational evaluation of the chemical warfare agents capture performances of robust MOFs,
    Microporous and Mesoporous Materials 280 (2019) 97-104 ( abstract )
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    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 )
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    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 )
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    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 )
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    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 )
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    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 )
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    DFT insights into the formation of sulfur vacancies over corner/edge site of Co/Ni-promoted MoS2 and WS2 under the hydrodesulfurization conditions,
    Applied Catalysis B-Environmental 257 (2019) 117937 ( abstract )
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    Insight into the excellent catalytic activity of (CoMo)S2/graphene for hydrogen evolution reaction,
    Applied Catalysis B-Environmental 258 (2019) 118012 ( abstract )
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    Carbon dots decorated ultrathin CdS nanosheets enabling in-situ anchored Pt single atoms: A highly efficient solar-driven photocatalyst for hydrogen evolution,
    Applied Catalysis B-Environmental 259 (2019) 118036 ( abstract )
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    Synergistic effects of bimetallic PtRu/MCM-41 nanocatalysts for glycerol oxidation in base-free medium: Structure and electronic coupling dependent activity,
    Applied Catalysis B-Environmental 259 (2019) 118070 ( abstract )
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    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 )
  515. 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 )
  516. 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 )
  517. 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 )
  518. Zhaoyan Zhang, Junmiao Zhao, Jianling Tang, Hongshan Chen,
    Superatomic anion Al6O2− and the prospect for cluster assembled crystals,
    Chemical Physics 525 (2019) 110413 ( abstract )
  519. 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 )
  520. Si Zhou, Xiaowei Yang, Yuebo Shen, R. Bruce King, Jijun Zhao,
    Dual transition metal doped germanium clusters for catalysis of CO oxidation,
    Journal of Alloys and Compounds 806 (2019) 698-704 ( abstract )
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    High-temperature oxidation mechanisms of nano-/submicro-scale lamellar structures in an intermetallic alloy,
    Scripta Materialia 171 (2019) 102-107 ( abstract )
  522. 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 )
  523. Ekemini Ituen, Victor Mkpenie, Eno Moses, Ime Obot,
    Electrochemical kinetics, molecular dynamics, adsorption and anticorrosion behavior of melatonin biomolecule on steel surface in acidic medium,
    Bioelectrochemistry 129 (2019) 42-53 ( abstract )
  524. 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 )
  525. 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 )
  526. 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 )
  527. 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 )
  528. Mehdi D. Esrafili, Farzad Arjomandi Rad,
    Carbon-doped boron nitride nanosheets as highly sensitive materials for detection of toxic NO and NO2 gases: A DFT study,
    Vacuum 166 (2019) 127-134 ( abstract )
  529. Fanfan Niu et al.,
    Gas molecular adsorption effects on the electronic and optical properties of monolayer SnP3,
    Vacuum 168 (2019) 108823 ( abstract )
  530. 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 )
  531. 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 )
  532. 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 )
  533. 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 )
  534. 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 )
  535. Pengju Wang et al.,
    Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1-6)]: An ab initio Study on Structures and Non-covalent Interaction,
    Frontiers in Chemistry 7 (2019) 624 ( abstract )
  536. 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 )
  537. Jianguang Wang, Li Ma,
    Theoretical Study of Hydrogen Storage on Ti-Decorated BC3 Nanostructures,
    Journal of Nanoscience and Nanotechnology 19 (2019) 5650-5655 ( abstract )
  538. 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 )
  539. 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 )
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    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 )
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    Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion,
    Beilstein Journal of Nanotechnology 10 (2019) 540-548 ( abstract )
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    Guest selectivity in the supramolecular host networks fabricated by van der Waals force and hydrogen bond,
    Nano Research 12 (2019) 537-542 ( abstract )
  543. 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 )
  544. 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 )
  545. 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 )
  546. 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 )
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    Pyrene appended bis-triazolylated 1,4-dihydropyridine as a selective fluorogenic sensor for Cu2+,
    Dyes and Pigments 161 (2019) 162-171 ( abstract )
  548. 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 )
  549. 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 )
  550. Haixia Chen, Yongfeng Qu, Jijun Ding, Haiwei Fu,
    Adsorption behavior of graphene-like ZnO monolayer with oxygen vacancy defects for NO2: A DFT study,
    Superlattices and Microstructures 134 (2019) 106223 ( abstract )
  551. 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 )
  552. 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 )
  553. 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 )
  554. Xiaochen Li and Hongwei Gao,
    DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface,
    Materials 12 (2019) 1379 ( abstract )
  555. 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 )
  556. Zhong Liu et al.,
    DFT Study of N2O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag),
    Materials 12 (2019) 2611 ( abstract )
  557. Yi Yu et al.,
    Synergy between Ionic Liquids and CuCl2 in Gas-Liquid Phase Reactions of Acetylene Hydrochlorination,
    Catalysts 9 (2019) 504 ( abstract )
  558. 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 )
  559. 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 )
  560. 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 )
  561. 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 )
  562. Monireh Khosravi, Vinuthaa Murthy and Ian D R Mackinnon,
    The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N,
    Molecules 24 (2019) 3652 ( abstract )
  563. 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 )
  564. 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 )
  565. Xianchen Wang, Qin Zhang, Song Maoi, Wei Cheng,
    A Theoretical Study on the Electronic Structure and Floatability of Rare Earth Elements (La, Ce, Nd and Y) Bearing Fluorapatite,
    Minerals 9 (2019) 500 ( abstract )
  566. 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 )
  567. 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 )
  568. 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 )
  569. 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 )
  570. Andrey V. Petrov, Michael A. Smirnov, Maria P. Sokolova and Alexander M. Toikka,
    Influence of Water Concentration on Its Mobility in Matrimid®,
    Coatings 9 (2019) 466 ( abstract )
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    Benzodiazepine Derivatives as Corrosion Inhibitors of Carbon Steel in HCl Media: Electrochemical and Theoretical Studies,
    Protection of Metals and Physical Chemistry of Surfaces 55 (2019) 986-1000 ( abstract )
  572. Shiyuan Zhu and Shouxiao Ma,
    Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study,
    Applied Sciences 9 (2019) 3390 ( abstract )
  573. Yi Liu, Li-Ming Yang and Eric Ganz,
    First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation,
    Condensed Matter 4 (2019) 65 ( abstract )
  574. Shankha S. Acharyya et al.,
    NH3‐Driven Benzene C−H Activation with O2 that Opens a New Way for Selective Phenol Synthesis,
    Chemical Record 19 (2019) 2069-2081 ( abstract )
  575. 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 )
  576. Shengqian Ma et al.,
    Energy Gap Modulation of SnCH3 Nanomaterials Under Elastic Strain,
    Journal of Electronic Materials 48 (2019) 5125-5130 ( abstract )
  577. 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 )
  578. 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 )
  579. 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 )
  580. Zhen Zhao and Zhi Li,
    Structures, electronic properties and adsorption mechanisms of the O2Fe3N clusters,
    International Journal of Modern Physics B 33 (2019) 1950214 ( abstract )
  581. Zhi Li, Zhen Zhao, Qi Wang and Tong-Tong Shi,
    Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1-6) clusters,
    International Journal of Modern Physics B 33 (2019) 1950254 ( abstract )
  582. 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 )
  583. Meng Zhang, Guoqing Li, Xiaomin Lu, Qianru Zhang and Wei Li,
    First-principle study of SO2 adsorption on Fe/Co-doped vacancy defected single-walled (8, 0) carbon nanotubes in sensor applications,
    Journal of Theoretical and Computational Chemistry 18 (2019) 1950025 ( abstract )
  584. Somnath Chowdhury, Prajna Mukherjee, Monoj Das and Bikash C. Gupta,
    Formation of charge transfer complex between metalloporphyrins and aromatic solvents in tetrahydrofuran media: A density functional study,
    Journal of Porphyrins and Phthalocyanines 23 (2019) 1149-1157 ( abstract )
  585. R.G. Atram, M.R. Sonawane,
    Comparative study of adsorption of ozone molecule on pristine and Si doped single wall carbon nanotube by density functional theory,
    Materials Physics and Mechanics 42 (2019) 280-287 ( abstract )
  586. Yingang Gui et al.,
    Effect of Nickel Doping on Adsorption of SF6 Decomposition Products over MoS2 Surface,
    JOM 71 (2019) 3971-3979 ( abstract )
  587. 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 )
  588. Yasin Zia, Sima Mohammadnejad, Mahmood Abdollahy,
    Gold passivation by sulfur species: A molecular picture,
    Minerals Engineering 134 (2019) 215-221 ( abstract )
  589. 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 )
  590. 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 )
  591. Zhi Li, Zhen Zhao,
    The selectivity of the transition metals encapsulated in a Fe9O12 cage,
    Research on Chemical Intermediates 45 (2019) 4573-4582 ( abstract )
  592. 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 )
  593. 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 )
  594. Xue Pei, Chen Aqing, Zhang Juan, Shao Qingyi,
    Transport properties of doped zigzag graphene nanoribbons,
    Chinese Journal of Physics 57 (2019) 47-52 ( abstract )
  595. 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 )
  596. 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 )
  597. Yong-lin Yao et al.,
    Density functional theory study of selectivity of crown ethers to Li+ in spent lithium-ion batteries leaching solutions,
    Chinese Journal of Chemical Physics 32 (2019) 343-348 ( abstract )
  598. 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 )
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    Halogen-substituted thiazole derivatives as corrosion inhibitors for mild steel in 0.5 M sulfuric acid at high temperature,
    Journal of the Taiwan Institute of Chemical Engineers 97 (2019) 466-479 ( abstract )
  600. Heba A. Younes et al.,
    Computational and experimental studies on the efficient removal of diclofenac from water using ZnFe-layered double hydroxide as an environmentally benign absorbent,
    Journal of the Taiwan Institute of Chemical Engineers 102 (2019) 297-311 ( abstract )
  601. 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 )
  602. Pakorn Bovonsombat, Samantha Stone, Miriam Rossi, Francesco Caruso,
    Halogen bonds in N-bromosuccinimide and other N-halosuccinimides,
    Structural Chemistry 30 (2019) 2205-2215 ( abstract )
  603. 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 )
  604. 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 )
  605. 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 )
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    Numerical study on the field-emission properties of a graphene-C60 composite,
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