Jacopo TomasiEric CancesChristian Silvio PomelliMarco Caricato and Giovanni Scalmani and Michael J. FrischRoberto CammiMichail V. Basilevsky and Gennady N. ChuevBenedetta MennucciJoanna Sadlej and Magdalena PaculVincenzo Barone and Paola Cimino and Michele PavoneChiara CappelliPhilip J. Stephens and Frank J. DevlinMagdalena Pecul and Kenneth RuudWerner HugRoberto Cammi and Benedetta MennucciAntonio RizzoAlberta FerrariniHans Agren and Kurt V. MikkelsenStefano Corni and Luca FredianiMaurizio Cossi and Nadia RegaIgnacio Soteras and Damian Blanco and Oscar Huertas and Axel Bidon-Chanal and F. Javier LuqueDonald G. Truhlar and Josefredo R. Pliego Jr.Branka M. LadanyiMarshall D. NewtonWolfgang Domcke and Andrzej L. SobolewskiDamien Laage and Irene Burghardt and James T. HynesMaurizio Persico and Giovanni GranucciVanessa M. Huxter and Gregory D. ScholesCarles CurutchetModesto Orozco and Ivan Marchan and Ignacio SoterasThom Vreven and Keiji MorokumaKurt V. MikkelsenAlberto Milani and Matteo Tommasini and Mirella Del Zoppo and Chiara CastiglioniManuel A. Aguilar and Maria L. Sanchez and M. Elena Martin and Ignacio Fdez. GalvanHirofumi Sato

List of Contributors	p. vii
Preface	p. xi
1 Modern Theories of Continuum Models	p. 1
1.1 The Physical Model	p. 1
1.2 Integral Equation Approaches for Continuum Models	p. 29
1.3 Cavity Surfaces and their Discretization	p. 49
1.4 A Lagrangian Formulation for Continuum Models	p. 64
1.5 The Quantum Mechanical Formulation of Continuum Models	p. 82
1.6 Nonlocal Solvation Theories	p. 94
1.7 Continuum Models for Excited States	p. 110
2 Properties and Spectroscopies	p. 125
2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model	p. 125
2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach	p. 145
2.3 Continuum Solvation Approaches to Vibrational Properties	p. 167
2.4 Vibrational Circular Dichroism	p. 180
2.5 Solvent Effects on Natural Optical Activity	p. 206
2.6 Raman Optical Activity	p. 220
2.7 Macroscopic Nonlinear Optical Properties from Cavity Models	p. 238
2.8 Birefringences in Liquids	p. 252
2.9 Anisotropic Fluids	p. 265
2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties	p. 282
2.11 Molecules at Surfaces and Interfaces	p. 300
3 Chemical Reactivity in the Ground and the Excited State	p. 313
3.1 First and Second Derivatives of the Free Energy in Solution	p. 313
3.2 Solvent Effects in Chemical Equilibria	p. 323
3.3 Transition State Theory and Chemical Reaction Dynamics in Solution	p. 338
3.4 Solvation Dynamics	p. 366
3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects	p. 389
3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States	p. 414
3.7 Nonequilibrium Solvation and Conical Intersections	p. 429
3.8 Photochemistry in Condensed Phase	p. 450
3.9 Excitation Energy Transfer and the Role of the Refractive Index	p. 471
3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling	p. 485
4 Beyond the Continuum Approach	p. 499
4.1 Conformational Sampling in Solution	p. 499
4.2 The ONIOM Method for Layered Calculations	p. 523
4.3 Hybrid Methods for Molecular Properties	p. 538
4.4 Intermolecular Interactions in Condensed Phases: Experimental Evidence from Vibrational Spectra and Modelling	p. 558
4.5 An Effective Hamiltonian Method from Simulations: ASEP/MD	p. 580
4.6 A Combination of Electronic Structure and Liquid-state Theory: RISM-SCF/MCSCF Method	p. 593
Index	p. 607