Theoretical Methods for the Representation of Solvent

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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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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Keywords

  • Solvation
  • Computer simulation
  • Continuum models
  • Discrete methods
  • Quantum mechanics-molecular mechanics methods