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Theoretical Methods for the Representation of Solvent

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Abstract

A review of the theoretical approaches for the representation of the solvent effect on molecular structure and reactivity is presented. The main characteristics of the different methods available for the description of solvation phenomena are outlined. The advantages and shortcomings of the computational approaches are discussed. Comparison of the different methodologies might help a non-expert user select the most suitable method for the treatment of a particular system in solution.

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Authors and Affiliations

  1. Departament de Bioquímica. Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, SPAIN

    Modesto Orozco, Cristobal Alhambra & Xavier Barril

  2. Departament de Farmàcia. Unitat Fisicoquímica. Facultat de Farmàcia., Universitat de Barcelona., Avgda Diagonal sn., 08028, Barcelona, SPAIN

    José M. López, María A. Busquets & Francisco J. Luque

Authors
  1. Modesto Orozco
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  2. Cristobal Alhambra
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  3. Xavier Barril
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  4. José M. López
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  5. María A. Busquets
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  6. Francisco J. Luque
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Corresponding author

Correspondence to Modesto Orozco.

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Orozco, M., Alhambra, C., Barril, X. et al. Theoretical Methods for the Representation of Solvent. J Mol Model 2, 1–15 (1996). https://doi.org/10.1007/s0089460020001

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  • DOI: https://doi.org/10.1007/s0089460020001

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