Chapter 4. Beyond the Continuum Approach

  1. Benedetta Mennucci9 and
  2. Roberto Cammi10
  1. Modesto Orozco1,
  2. Ivan Marchán1,
  3. Ignacio Soteras2,
  4. Thom Vreven3,
  5. Keiji Morokuma4,
  6. Kurt V. Mikkelsen5,
  7. Alberto Milani6,
  8. Matteo Tommasini6,
  9. Mirella Del Zoppo6,
  10. Chiara Castiglioni6,
  11. Manuel A. Aguilar7,
  12. Maria L. Sánchez7,
  13. M. Elena Martín7,
  14. Ignacio Fdez. Galván7 and
  15. Hirofumi Sato8

Published Online: 7 DEC 2007

DOI: 10.1002/9780470515235.ch4

Continuum Solvation Models in Chemical Physics: From Theory to Applications

Continuum Solvation Models in Chemical Physics: From Theory to Applications

How to Cite

Orozco, M., Marchán, I., Soteras, I., Vreven, T., Morokuma, K., Mikkelsen, K. V., Milani, A., Tommasini, M., Zoppo, M. D., Castiglioni, C., Aguilar, M. A., Sánchez, M. L., Martín, M. E., Galván, I. Fdez. and Sato, H. (2007) Beyond the Continuum Approach, in Continuum Solvation Models in Chemical Physics: From Theory to Applications (eds B. Mennucci and R. Cammi), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/9780470515235.ch4

Editor Information

  1. 9

    Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy

  2. 10

    Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Italy

Author Information

  1. 1

    Molecular Modelling and Bioinformatics Unit, Institute for Research in Biomedicine and Instituto Nacional de Bioinformàtica-Structural Genomic Node, Barcelona, Spain

  2. 2

    Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain

  3. 3

    Gaussian, Inc., Wallingford, CT, USA

  4. 4

    Fukui Institute for Fundamental Chemistry, Kyoto University, Japan

  5. 5

    Department of Chemistry, University of Copenhagen, Denmark

  6. 6

    Center for NanoEngineered Materials and Surfaces, Politecnico di Milano, Italy

  7. 7

    Dpto Química Física, Universidad de Extremadura, Badajoz, Spain

  8. 8

    Department of Molecular Engineering, Kyoto University, Japan

Publication History

  1. Published Online: 7 DEC 2007
  2. Published Print: 30 NOV 2007

ISBN Information

Print ISBN: 9780470029381

Online ISBN: 9780470515235

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Keywords:

  • solvation free energy;
  • nonelectrostatic interactions;
  • negligible computational cost;
  • solute charge distribution;
  • solvent-induced changes and solvent-induced geometry relaxation;
  • geometry relaxation and electrostatic response;
  • nuclear and electronic distribution;
  • intrinsic electron distribution;
  • gas phase-like wavefunctions;
  • solute electronic distribution

Summary

This chapter contains sections titled:

  • Conformational Sampling in Solution

  • The ONIOM Method for Layered Calculations

  • Hybrid Methods for Molecular Properties

  • Intermolecular Interactions in Condensed Phases: Experimental Evidence from Vibrational Spectra and Modelling

  • An Effective Hamiltonian Method from Simulations: ASEP/MD

  • A Combination of Electronic Structure and Liquid-state Theory: RISM–SCF/MCSCF Method