1. Edition - December 2007
212.- Euro
2007. 636 Pages, Hardcover
- Textbook -
ISBN-10: 0-470-02938-2
ISBN-13: 978-0-470-02938-1 - John Wiley & Sons






Sample Chapter

Short description
Continuum Solvation Models in Chemical Physics: From Theory to Applications presents and discusses 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. The presentation follows a step-by-step scheme, starting with the physical bases of the models, followed by an analysis of both mathematical and computational aspects and finally by a review on their applications to different physical-chemical problems. These problems include time-dependent phenomena, spectroscopies and molecular properties, and chemical and biochemical reactivity.

From the contents
Contents

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)