Continuum Solvation Models in Chemical Physics
From Theory to Applications
Published on 2. August 2008
636 pages
978-0-470-51522-8 (ISBN)
Description
This book covers the theory and applications of continuum solvationmodels. The main focus is on the quantum-mechanical version ofthese models, but classical approaches and combined or hybridtechniques are also discussed.
* Devoted to solvation models in which reviews of the theory, thecomputational implementation
* Solvation continuum models are treated using the differentpoints of view from experts belonging to different researchfields
* Can be read at two levels: one, more introductive, and theother, more detailed (and more technical), on specific physical andnumerical aspects involved in each issue and/or application
* Possible limitations or incompleteness of models is pointed outwith, if possible, indications of future developments
* Four-colour representation of the computational modelingthroughout.
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Benedetta Mennucci | Roberto Cammi
Continuum Solvation Models in Chemical Physics
From Theory to Applications
Book
12/2007
Wiley
€289.50
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Benedetta Mennucci | Roberto Cammi
Continuum Solvation Models in Chemical Physics - From Theory to Applications
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12/2007
Wiley
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Persons
Benedetta Mennucci and Roberto Cammi are the authors of Continuum Solvation Models in Chemical Physics: From Theory to Applications, published by Wiley.
Content
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 NMRmolecular parameters by a Polarizable Continuum Model (J. Sadlej& M. Pecul).
2.2 EPR spectra of organic free radicals in solution from anintegrated 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-linearoptical 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 inSolution (D.J. Truhlar & J. R. Pliego Jr.).
3.4 Solvation Dynamics (B. Ladanyi).
3.5 The role of solvation in electron transfer: theoretical andcomputational aspects (M.D. Newton).
3.6 Electron-driven proton transfer processes in the solvationof 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 RefractiveIndex (V.M. Huxter & G. Scholes).
3.10 Modelling solvent effects in photoinduced energy andelectron 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 statetheory: RISM-SCF/MCSCF method (H. Sato).
