Continuum Solvation Models In Chemical Physics: From Theory

Description:
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:
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. Marchan & 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. Sanchez, M.E. Martin, I. Fdez. Galvan). 4.6 A combination of electronic structure and liquid state theory: RISM-SCF/MCSCF method (H. Sato).