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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.

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.

Advances in Quantum Chemistry

2011-06-21 Science
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Release : 2011-06-21
Genre : Science
Kind : eBook
Book Rating : 148/5 ( reviews)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by . This book was released on 2011-06-21. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments

Principles and Practices of Molecular Properties

2018-01-15 Technology & Engineering
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Release : 2018-01-15
Genre : Technology & Engineering
Kind : eBook
Book Rating : 818/5 ( reviews)

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Book Synopsis Principles and Practices of Molecular Properties by : Patrick Norman

Download or read book Principles and Practices of Molecular Properties written by Patrick Norman. This book was released on 2018-01-15. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Chemical Modelling

2007-10-31 Science
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Release : 2007-10-31
Genre : Science
Kind : eBook
Book Rating : 268/5 ( reviews)

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Book Synopsis Chemical Modelling by : Alan Hinchliffe

Download or read book Chemical Modelling written by Alan Hinchliffe. This book was released on 2007-10-31. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.

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