Continuum Solvation Models in Chemical Physics: From Theory to Applications

Continuum Solvation Models in Chemical Physics: From Theory to Applications

Editor(s): Benedetta Mennucci, Roberto Cammi

Published Online: 7 DEC 2007

Print ISBN: 9780470029381

Online ISBN: 9780470515235

DOI: 10.1002/9780470515235

About this Book

This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed.

  • Devoted to solvation models in which reviews of the theory, the computational implementation
  • Solvation continuum models are treated using the different points of view from experts belonging to different research fields
  • Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application
  • Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments
  • Four-colour representation of the computational modeling throughout.

Table of contents

    1. You have free access to this content
    2. You have free access to this content
    3. Chapter 1

      Modern Theories of Continuum Models (pages 1–123)

      Jacopo Tomasi, Eric Cancès, Christian Silvio Pomelli, Marco Caricato, Giovanni Scalmani, Michael J. Frisch, Roberto Cammi, Michail V. Basilevsky, Gennady N. Chuev and Benedetta Mennucci

    4. Chapter 2

      Properties and Spectroscopies (pages 125–312)

      Joanna Sadlej, Magdalena Pecul, Vincenzo Barone, Paola Cimino, Michele Pavone, Chiara Cappelli, Philip J. Stephens, Frank J. Devlin, Kenneth Ruud, Werner Hug, Roberto Cammi, Benedetta Mennucci, Antonio Rizzo, Alberta Ferrarini, Hans Ågren, Kurt V. Mikkelsen, Stefano Corni and Luca Frediani

    5. Chapter 3

      Chemical Reactivity in the Ground and the Excited State (pages 313–497)

      Maurizio Cossi, Nadia Rega, Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal, F. Javier Luque, Donald G. Truhlar, Josefredo R. Pliego, Branka M. Ladanyi, Marshall D. Newton, Wolfgang Domcke, Andrzej L. Sobolewski, Damien Laage, Irene Burghardt, James T. Hynes, Maurizio Persico, Giovanni Granucci, Vanessa M. Huxter, Gregory D. Scholes and Carles Curutchet

    6. Chapter 4

      Beyond the Continuum Approach (pages 499–605)

      Modesto Orozco, Ivan Marchán, Ignacio Soteras, Thom Vreven, Keiji Morokuma, Kurt V. Mikkelsen, Alberto Milani, Matteo Tommasini, Mirella Del Zoppo, Chiara Castiglioni, Manuel A. Aguilar, Maria L. Sánchez, M. Elena Martín, Ignacio Fdez. Galván and Hirofumi Sato

    7. You have free access to this content