UID:
almafu_9959328071002883
Umfang:
1 online resource
ISBN:
9780470515235
,
0470515236
,
1281318159
,
9781281318152
Inhalt:
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 are covered. Solvation continuum models are treated using the different points of view from experts belonging to different research fields. It 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. There is four-colour representation of the computational modeling throughout.
Anmerkung:
Includes index.
,
Cover -- TOC36;Contents -- List of Contributors -- Preface -- CH36;146; Modern Theories of Continuum Models -- 146;1 The Physical Model 40;Jacopo Tomasi41; -- 146;2 Integral Equation Approaches for Continuum Models 40;Eric Canc232;s41; -- 146;3 Cavity Surfaces and their Discretization 40;Christian Silvio Pomelli41; -- 146;4 A Lagrangian Formulation for Continuum Models 40;Marco Caricato44; Giovanni Scalmani and Michael J46; Frisch41; -- 146;5 The Quantum Mechanical Formulation of Continuum Models 40;Roberto Cammi41; -- 146;6 Nonlocal Solvation Theories 40;Michail V46; Basilevsky and Gennady N46; Chuev41; -- 146;7 Continuum Models for Excited States 40;Benedetta Mennucci41; -- CH36;246; Properties and Spectroscopies -- 246;1 Computational Modelling of the Solvent8211;Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model 40;Joanna Sadlej and Magdalena Pecul41; -- 246;2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach 40;Vincenzo Barone44; Paola Cimino and Michele Pavone41; -- 246;3 Continuum Solvation Approaches to Vibrational Properties 40;Chiara Cappelli41; -- 246;4 Vibrational Circular Dichroism 40;Philip J46; Stephens and Frank J46; Devlin41; -- 246;5 Solvent Effects on Natural Optical Activity 40;Magdalena Pecul and Kenneth Ruud41; -- 246;6 Raman Optical Activity 40;Werner Hug41; -- 246;7 Macroscopic Nonlinear Optical Properties from Cavity Models 40;Roberto Cammi and Benedetta Mennucci41; -- 246;8 Birefringences in Liquids 40;Antonio Rizzo41; -- 246;9 Anisotropic Fluids 40;Alberta Ferrarini41; -- 246;10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties 40;Hans 197;gren and Kurt V46; Mikkelsen41; -- 246;11 Molecules at Surfaces and Interfaces 40;Stefano Corni and Luca Frediani41; -- CH36;346; Chemical Reactivity in the Ground and the Excited State -- 346;1 First and Second Derivatives of the Free Energy in Solution 40;Maurizio Cossi and Nadia Rega41; -- 346;2 Solvent Effects in Chemical Equilibria 40;Ignacio Soteras44; Dami225;n Blanco44; Oscar Huertas44; Axel Bidon45;Chanal and F46; Javier Luque41; -- 346;3 Transition State Theory and Chemical Reaction Dynamics in Solution 40;Donald G46; Truhlar and Josefredo R46; Pliego Jr46;41; -- 346;4 Solvation Dynamics 40;Branka M46; Ladanyi41; -- 346;5 The Role of Solvation in Electron Transfer58; Theoretical and Computational Aspects 40;Marshall D46; Newton41; -- 346;6 Electron45;driven Proton Transfer Processes in the Solvation of Excited States 40;Wolfgang Domcke and Andrzej L46; Sobolewski41; -- 346;7 Nonequilibrium Solvation and Conical Intersections 40;Damien Laage44; Irene Burghardt and James T46; Hynes41; -- 346;8 Photochemistry in Condensed Phase 40;Maurizio Persico and Giovanni Granucci41; -- 346;9 Excitation Energy Transfer and the Role of the Refractive Index 40;Vanessa M46; Huxter and Gregory D46; Scholes41; -- 346;10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers58; the Electronic Coupling 40;Carles Curutchet41; -- CH36;446; Beyond the Continuum Approach -- 446;1 Conformational Sampling in Solution 40;Modesto Orozco44; Ivan March225;n and Ignacio Soteras41; -- 446;2 The ONIOM Method for Layered Calculations 40;Thom Vreven and Keiji Morokuma41; -- 446;3 Hybrid Methods for Molecular Properties 40;Kurt V46; Mikkelsen41; -- 446;4 Intermolecular Interactions in Condensed Ph.
Weitere Ausg.:
Print version: Continuum solvation models in chemical physics. Hoboken, N.J. : John Wiley, 2007 ISBN 9780470029381
Weitere Ausg.:
ISBN 0470029382
Sprache:
Englisch
Schlagwort(e):
Electronic books.
;
Electronic books.
;
Electronic books.
DOI:
10.1002/9780470515235
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470515235
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470515235
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470515235
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