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Continuum Solvation Models in Chemical Physics: From Theory to Applications

Benedetta Mennucci (Editor), Roberto Cammi (Co-Editor)
ISBN: 978-0-470-02938-1
636 pages
January 2008
Continuum Solvation Models in Chemical Physics: From Theory to Applications (0470029382) cover image
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.
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Preface.

1. Modern theories of continuum models.

1.1 The physical model (J. Tomasi).

1.2 Integral equation approaches for continuum models (E. Cances).

1.3 Cavity surfaces and their discretization (C. Pomelli).

1.4 A Lagrangian formulation for continuum models (M. Caricato, G. Scalmani, M. Frisch).

1.5 The quantum mechanical formulation of continuum models (R. Cammi).

1.6 Nonlocal solvation theories (V. Basilevsky & G.N. Chuev).

1.7 Continuum models for excited states (B. Mennucci).

2. Properties and spectroscopies.

2.1 Computational modeling of the solvent effect on NMR molecular parameters by a Polarizable Continuum Model (J. Sadlej & M. Pecul).

2.2 EPR spectra of organic free radicals in solution from an integrated computational approach (V. Barone, P. Cimino & M. Pavone).

2.3 Continuum Solvation Approaches to Vibrational Properties (C. Cappelli).

2.4 Vibrational Circular Dichroism (P. Stephens & F.J. Devlin).

2.5 Solvent effects on natural optical activity (M. Pecul & K. Ruud).

2.6 Raman Optical Activity (W. Hug).

2.7 Macroscopic non linear optical properties from cavity models (R. Cammi & B. Mennucci).

2.8 Birefringences in liquids (A. Rizzo).

2.9 Anisotropic fluids (A. Ferrarini).

2.10 Homogeneous and heterogeneous solvent model for non-linear optical properties (H. Agren & K. Mikkelsen).

2.11 Molecules at surfaces and interfaces (S. Corni & L. Frediani).

3. Chemical Reactivity in the ground and the excited state.

3.1 First and second derivatives of the free energy in solution (M. Cossi & N. Rega).

3.2 Solvent effects in chemical equilibria (I. Soteras, D. Blanco, O. Huertas, A. Bidon-Chanal, & F. J. Luque).

3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (D.J. Truhlar & J. R. Pliego Jr.).

3.4 Solvation Dynamics (B. Ladanyi).

3.5 The role of solvation in electron transfer: theoretical and computational aspects (M.D. Newton).

3.6 Electron-driven proton transfer processes in the solvation of excited states (W. Domcke & A. L. Sobolewski).

3.7 Nonequilibrium solvation and conical intersections (D. Laage, I. Burghardt & J.T. Hynes).

3.8 Photochemistry in condensed phase (M. Persico & G. Granucci).

3.9 Excitation Energy Transfer and the Role of the Refractive Index (V.M. Huxter & G. Scholes).

3.10 Modelling solvent effects in photoinduced energy and electron transfers: the electronic coupling (C. Curutchet).

4. Beyond the Continuum approach.

4.1 Conformational Sampling in solution. (M. Orozco, I. Marchán & I. Soteras).

4.2 The ONIOM Method for Layered Calculations (T. Vreven & K. Morokuma).

4.3 Hybrid methods for molecular properties (K. Mikkelsen).

4.4 Intermolecular interactions in condensed phases: experimental evidences from vibrational spectra and modelling (A. Milani, M. Tommasini, M. Del Zoppo & C. Castiglioni).

4.5 An Effective Hamiltonian method from simulations: ASEP/MD (M.A. Aguilar, M.L. Sánchez, M.E. Martín, I. Fdez. Galván).

4.6 A combination of electronic structure and liquid state theory: RISM-SCF/MCSCF method (H. Sato).

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