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Solvent Effects in Quantum Chemistry

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Handbook of Computational Chemistry

Abstract

The properties of a molecule may change quite substantially when passing from the isolated state to a solution, and computational chemistry requires the possibility of taking into account the effects of a solvent on molecular properties. These changes are mainly due to long range interactions, and electrostatics involving a large number of solvent molecules play the major role in the phenomenon and free energy changes have to be evaluated. Statistical calculations by means of usual Monte Carlo or molecular dynamics coupled with a full quantum chemical description of a sample representative of the solution is still out of reach for standard molecular modeling computations nowadays. Nevertheless, several simplified approaches are available to evaluate the free energy changes which appear when an isolated molecule, as described by standard quantum computations, undergoes the influence of a solvent and to predict the changes in the molecular properties which are the consequences of solvation. In this chapter, we develop the principles of the most usual methods that a computational chemist can find in standard codes or can implement more or less easily to approach the solvent effects in quantum chemistry investigations.

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Authors and Affiliations

  1. Theoretical Chemistry and Biochemistry Group SRSMC, Nancy-University CNRS Boulevard des Aiguillettes, B.P. 70239, F-54506, Vandoeuvre-les-Nancy, France

    Gerald Monard

  2. Theoretical Chemistry and Biochemistry Group SRSMC, Nancy-University CNRS Boulevard des Aiguillettes, B.P. 70239, F-54506, Vandoeuvre-les-Nancy, France

    Jean-Louis Rivail

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  1. Gerald Monard
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  2. Jean-Louis Rivail
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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

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Monard, G., Rivail, JL. (2012). Solvent Effects in Quantum Chemistry. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_15

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