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within Ludvík Beneš Remove this filter English Remove this filter Characterization and Evaluation of Materials Remove this filter Theoretical and Computational Chemistry Remove this filter

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  1. No Access

    Article

    Molecular Mechanics Simulations in Structure Analysis of Intercalate VOPO4·2CH3CH2OH

    Molecular mechanics simulations using Cerius2 combined with X-ray diffraction and supported with vibrational spectroscopy have been used to investigate the layered structure of vanadyl phosphate VOPO4 intercalate...

    Pavla Čapková, Daniel Janeba, Ludvík Beneš, Klára Melánová… in Molecular modeling annual (1998)

  2. No Access

    Article

    Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling

    The structure of pyrenetetrasulfonate intercalated with hydrotalcite, having the formula [Zn0.68Al0.32(OH)2][(C16H6O12S4)0.08 · x H2O], was proposed based on molecular simulations combined with experimental data ...

    Marek Veteška, Miroslav Pospíšil, Klára Melánová… in Journal of Molecular Modeling (2008)

  3. No Access

    Article

    Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods

    Strontium phenylphosphonate intercalates with 1,2-diols (from 1,2-ethanediol to 1,2-hexanediol) were synthesized and characterized by X-ray diffraction, thermogravimetry, chemical analysis, and molecular simul...

    Jan Svoboda, Klára Melánová, Vítězslav Zima, Ludvík Beneš… in Journal of Molecular Modeling (2016)

  4. No Access

    Article

    Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods

    Classical molecular simulation methods were used for a detailed structural description of zirconium 4-sulfophenylphosphonate and zirconium phenylphosphonate 4-sulfophenylphosphonates with general formula Zr(HO3SC

    Jakub Škoda, Miroslav Pospíšil, Petr Kovář, Klára Melánová… in Journal of Molecular Modeling (2017)