Online First Articles

ISSN: 1610-2940 (Print) 0948-5023 (Online)

Articles not assigned to an issue (155 articles)

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  1. No Access

    Review

    Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane

    Francisco Sánchez-Ochoa, Jonathan Guerrero-Sánchez…
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  2. Original Paper

    Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione

    Robert Dobosz, Ryszard Gawinecki
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    Original Paper

    Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach

    Kiran Kumar Tadi, Ramani V. Motghare
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    Original Paper

    Comparative theoretical studies of energetic pyrazole-pyridine derivatives

    Guo-zheng Zhao, Ming Lu
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    Original Paper

    Density functional theory investigation of cocaine water complexes

    Lakshmipathi Senthilkumar, Palanivel Umadevi…
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    Original Paper

    Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis

    Aizi Nor Mazila Ramli, Mohd Akmal Azhar…
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    Original Paper

    Incomplete mixing versus clathrate-like structures: A molecular view on hydrophobicity in methanol–water mixtures

    Sven P. Benson, Jürgen Pleiss
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    Original Paper

    Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study

    Jin Luo, Jiwei Hu, Yuan Zhuang, Xionghui Wei…
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    Original Paper

    Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice (Oryza sativa L.)

    Chhavi Dawar, Sunita Jain, Sudhir Kumar
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  10. Original Paper

    Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations

    Przemysław Czeleń, Piotr Cysewski
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    Original Paper

    Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects

    Yuan-Ru Guo, Xin Zhou, Qing-Jiang Pan
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    Original Paper

    Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies

    Meng-Sheng Liao, Ming-Ju Huang, John D. Watts
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    Original Paper

    Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin

    Joseph Abhilash, Kalarickal Vijayan Dileep…
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    Original Paper

    A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent

    Hong-Jiang Ren, Ke-He Su, Yan Liu, Xiao-Jun Li, Jun Xiao…
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    Original Paper

    Theoretical investigation of the gas-phase reactions of CF2ClC(O)OCH3 with the hydroxyl radical and the chlorine atom at 298 K

    Bhupesh Kumar Mishra, Arup Kumar Chakrabartty…
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    Original Paper

    Structures and stabilities of ScBn (n = 1–12) clusters: an ab initio investigation

    Jianfeng Jia, Lijuan Ma, Jian-Feng Wang, Hai-Shun Wu
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    Original Paper

    Degradation of polyvinyl alcohol under mechanothermal stretching

    Dahiyana Cristancho, Yan Zhou, Rodrigo Cooper…
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    Original Paper

    Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory

    Nguyen Ngoc Ha, Ngo Duc Huyen, Le Minh Cam
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    Original Paper

    A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities

    Aifang Gao, Xuli Liang, Luhua Li, Jinghua Cui
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    Original Paper

    [(B3O3H3)nM]+(n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes

    Da-Zhi Li, Chen-Chu Dong, Shi-Guo Zhang
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