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.
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 tolÓ¬
![Continuum Solvation Models in Chemical Physics: From Theory to Applications [Hardcover]](/itemImage/2/3/1/0/2_5181910.jpg "Continuum Solvation Models in Chemical Physics: From Theory to Applications [Hardcover]")