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Continuum Solvation Models in Chemical Physics

2008-02-28 Science
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Release : 2008-02-28
Genre : Science
Kind : eBook
Book Rating : 228/5 ( reviews)

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Book Synopsis Continuum Solvation Models in Chemical Physics by : Benedetta Mennucci

Download or read book Continuum Solvation Models in Chemical Physics written by Benedetta Mennucci. This book was released on 2008-02-28. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Chemical Physics of Solvation

1985 Science
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Release : 1985
Genre : Science
Kind : eBook
Book Rating : /5 ( reviews)

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Book Synopsis The Chemical Physics of Solvation by : Revaz R. Dogonadze

Download or read book The Chemical Physics of Solvation written by Revaz R. Dogonadze. This book was released on 1985. Available in PDF, EPUB and Kindle. Book excerpt: The importance of solvation as a concept which covers quite generally the interactions between a molecular solute particle and a macroscopic body of surrounding solvent is well recognized. Solvation plays a major role in the distribution of elements in the geo- and hydrosphere, and most chemical and biological processes involve solvated reactants and products, the electronic and molecular structure of which are strongly determined by solvation. This three-volume monograph has been written collectively by 50 authors from 14 countries who are specialists in different areas of solvation science. Part A deals with the theory of solvation; Part B is entirely devoted to spectroscopy of solvation; and Part C covers solvation phenomena in specific physical, chemical and biological systems. The volumes will be an invaluable reference source for physicists, physical chemists and biophysicists undertaking investigations into the diversified and fascinating areas of the physics and chemical physics of solvation at postgraduate and professional research levels.

Molecular Response Functions for the Polarizable Continuum Model

2013-10-10 Science
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Release : 2013-10-10
Genre : Science
Kind : eBook
Book Rating : 877/5 ( reviews)

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Book Synopsis Molecular Response Functions for the Polarizable Continuum Model by : Roberto Cammi

Download or read book Molecular Response Functions for the Polarizable Continuum Model written by Roberto Cammi. This book was released on 2013-10-10. Available in PDF, EPUB and Kindle. Book excerpt: This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

Molecular Theory of Solvation

2006-04-11 Science
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Release : 2006-04-11
Genre : Science
Kind : eBook
Book Rating : 904/5 ( reviews)

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Book Synopsis Molecular Theory of Solvation by : F. Hirata

Download or read book Molecular Theory of Solvation written by F. Hirata. This book was released on 2006-04-11. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.

Reviews in Computational Chemistry

2015-04-27 Science
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Release : 2015-04-27
Genre : Science
Kind : eBook
Book Rating : 819/5 ( reviews)

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Book Synopsis Reviews in Computational Chemistry by : Abby L. Parrill

Download or read book Reviews in Computational Chemistry written by Abby L. Parrill. This book was released on 2015-04-27. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces

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