Fumio Hirata

Molecular Theory of Solvation - Understanding Chemical Reactivity Fumio Hirata 2003 edition

Marc Notes: Includes bibliographical references and index. Table of Contents: Preface. -1: Theory of molecular liquids; F. Hirata. 1. Introduction. 2. Density Fluctuation in Liquids. 3. Ornstein-Zernike (OZ) Equations. 4. Site-SiteOZ (RISM) Equations. 5. Solute-Solvent System. 6. Some applications of RISM Theory. References. -2: Electronic Structure and Chemical Reaction in Solution; H. Sato. 1. Introduction. 2. ab initio Molecular Orbital Theory and the Solvation Effect. 3. RISM-SCF/MCSCF Theory. 4. Acid-base Equilibria in Aqueous Solution. 5. Solvent Effects on Conformational Change of Chemical Compounds. 6. Solvent Effect on Chemical Reactions. 7. The NMR Chemical Shift. 8. Summary. Appendix: 1. Partial Charge Treatment in RISM-SCF/MCSCF. 2. Variational Principle in the RISM-SCF/MCSCF Method. References. -3: Conformational stability of biomolecules in solution; M. Kinoshita. 1. Combined RISM-MC approach for predicting peptide conformations. 2. Alcohol effects on peptide conformations. 3. Salt effects on solvation properties of peptides. 4. Partial molar volume of amino acids and pressure effects. Appendix: 1. Algorithms for solving RISM equations. References. -4: Three-dimensional RISM theory; A. Kovalenko. 1. Introduction. 2. 3D-RISM integral equation. 3. Closures for the 3D-RISM theory. 4. Hydrophobic hydration. 5. Potential of mean force between molecular species in solution. 6. Solvation chemical potential of an ionic cluster in electrolyte solution. 7. Self-consistent 3D-RISM approach. 8. Combined Kohn-Sham DFT and 3D-RISM approach for a metal-liquid interface. 9. Hybrid 3D-RISM-SCF and ab initio MO method for solvated molecules. Appendix: 1. Free energy functions in the KH approximation. 2. Solvation chemical potential in the SC-3D-RISM approach. 3. Solvent effective potential coupling the KS-DFT and 3D-RISM equations. 4. Algorithms for solving the RISM equation. References. -5: Dynamical processes in solution; Song-Ho Chong. 1. Introductory remarks on the theory for dynamics of simple liquids. 2. Interaction-site-model description of molecular-liquid dynamics. 3. Collective excitations in diatomic liquids. 4. Ion dynamics in diatomic liquids. 5. Collective excitations and dynamics of ions in water. 6. Concluding remarks. References.