Main description:

This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.

Contents:

Chapter 1 - Solvation models for molecular properties: continuum versus discrete approaches
(Benedetta Mennucci) Chapter 2 - The multipole moment expansion solvent continuum model: a brief review
(Manuel F. Ruiz-Lopez) Chapter 3 - The Discrete Reaction Field approach for calculating solvent effects
(Piet Th. van Duijnen, Marcel Swart, and Lasse Jensen) Chapter 4 - Thermochemical Analysis of the Hydration of Neutral Solutes
(Axel Bidon-Chanal, Jose Maria Lopez, Modesto Orozco, and F. Javier Luque) Chapter 5 - Electronic properties of hydrogen bond networks: implications for solvent effects in polar liquids
(Silvia Gomes Estacio, Hugo F. M. C. Martiniano, Paulo Cabral do Couto, and Benedito Jose Costa Cabral) Chapter 6 - Solvent effects on radiative and non-radiative excited state decays
(Aurora Munoz Losa, Ignacio Fdez. Galvan, M. Elena Martin, and Manuel A. Aguilar) Chapter 7 - The sequential QM/MM method and its applications to solvent effects in electronic and structural properties of solutes
(Kaline Coutinho, Robert Rivelino, Herbert C. Georg, and Sylvio Canuto) Chapter 8 - Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems
(Andrea Amadei, Massimiliano Aschi, and Alfredo Di Nola) Chapter 9 - An explicit quantum chemical solvent model for strongly coupled solute{solvent systems in ground or excited state
(Anders OEhrn and Gunnar Karlstroem) Chapter 10 - Molecular Dynamics Simulation Methods including Quantum Effects
(Thomas S. Hofer, Bernhard R. Randolf, and Bernd M. Rode) Chapter 11 - Solvation in Polymers
(Hossein Eslami, and FlorianMuller-Plathe) Chapter 12 - Hydrogen bonds and solvent effects in soil processes: a theoretical view
(Daniel Tunega, Adelia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka) Chapter 13 - Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods
(Kestutis Aidas, Jacob Kongsted, and Kurt V. Mikkelsen) Chapter 14 - Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach
(Marcus Elstner and Qiang Cui) Chapter 15 - Solvation of Hydrogen Bonded Systems: CH**O, OH**O, and Cooperativity
(Steve Scheiner) Chapter 16 - Solvation in Supercritical Fluids
(Ana C. Furlan, Frank W. Favero, Javier Rodriguez, Daniel Laria, and Munir S. Skaf) Chapter 17 - A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
(Hideaki Takahashi, Nobuyuki Matubayasi, and Masayoshi Nakano) Chapter 18 - Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study
(Gustavo M. Seabra, Ross C. Walker, and Adrian E. Roitberg)