Solvation effects on molecules and biomolecules: computational methods and applications

This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. Solvents are important in chemistry, physics, and biology. Almost all experiments made in organic chemistry, including all kinds of spectroscopy, are made in solution. In biology, several reactions are known that only occur in an aqueous environment. In physics, the interaction with the environment changes optical properties and affects the design of sensors and devices. In recent years the development of theoretical methods to treat solvation problems has seen great progress and quantum chemistry is now making an important incursion into the liquid phase, coupling statistical physics with quantum mechanics. Provides a quantum mechanical overview of solvation problems A single source guide to 'state of the art' theoretical chemistry methods which havebeen specifically developed to handle solvation effects INDICE: From the contents 1. Solvation models for molecular properties: continuum versus discrete approaches.- 2. The multipole moment expansion solventcontinuum model: a brief review.- 3. The discrete reaction field approach forcalculating solvent effects.- 4. Thermochemical analysis of the hydration of neutral solutes.- 5. Electronic properties of hydrogen bond networks: implications for solvent effects in polar liquids.- 6. Solvent effects on radiative and non-radiative excited state decays.- 7. The sequential QM/MM method and its applications to solvent effects in electronic and structural properties of solutes.- 8. Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems.- 9. An explicit quantum chemical solvent model for strongly coupled solute-solvent systems in ground or excited state.- 10. Molecular dynamicssimulation methods including quantum effects.

• ISBN: 978-1-4020-8269-6
• Editorial: Springer
• Encuadernacion: Cartoné
• Páginas: 500
• Fecha Publicación: 01/08/2008
• Nº Volúmenes: 1
• Idioma: Inglés