Literature DB >> 15268426

Intermolecular interactions in solution: elucidating the influence of the solvent.

Robert W Gora1, Wojciech Bartkowiak, Szczepan Roszak, Jerzy Leszczynski.   

Abstract

A new approach for the analysis of intermolecular interactions in a solution is proposed. The changes in the interaction energy components due to the solvent effects are estimated on the basis of the interaction energy calculated in the presence of the electric field induced in a polarizable medium, or in the field of the effective fragment potentials. Obtained results indicate a significant increase in stabilization resulting from electrostatic interactions as a result of the cooperative interactions between interacting subsystems and solvent molecules.

Year:  2004        PMID: 15268426     DOI: 10.1063/1.1636155

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

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Authors:  Zaneta Czyznikowska
Journal:  J Mol Model       Date:  2009-02-07       Impact factor: 1.810

2.  A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion.

Authors:  Zaneta Czyżnikowska; Justyna Brasuń
Journal:  J Mol Model       Date:  2011-07-15       Impact factor: 1.810

3.  s-Block metallabenzene: aromaticity and hydrogen adsorption.

Authors:  Rafał Roszak; Szczepan Roszak
Journal:  J Mol Model       Date:  2015-01-29       Impact factor: 1.810

4.  Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts.

Authors:  Yuezhi Mao; Matthias Loipersberger; Kareesa J Kron; Jeffrey S Derrick; Christopher J Chang; Shaama Mallikarjun Sharada; Martin Head-Gordon
Journal:  Chem Sci       Date:  2020-11-27       Impact factor: 9.825

  4 in total

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