Molecular Response Functions For The Polarizable Continuum Model PDF Download
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| Author | : Roberto Cammi |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 70 |
| Release | : 2013-10-10 |
| Genre | : Science |
| ISBN | : 3319009877 |
Download Molecular Response Functions for the Polarizable Continuum Model Book in PDF, ePub and Kindle
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.
| Author | : Benedetta Mennucci |
| Publisher | : John Wiley & Sons |
| Total Pages | : 636 |
| Release | : 2008-02-28 |
| Genre | : Science |
| ISBN | : 9780470515228 |
Download Continuum Solvation Models in Chemical Physics Book in PDF, ePub and Kindle
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.
| Author | : |
| Publisher | : Academic Press |
| Total Pages | : 401 |
| Release | : 2011-06-21 |
| Genre | : Science |
| ISBN | : 0123860148 |
Download Advances in Quantum Chemistry Book in PDF, ePub and Kindle
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
| Author | : Alan Hinchliffe |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 543 |
| Release | : 2007-10-31 |
| Genre | : Science |
| ISBN | : 1847555268 |
Download Chemical Modelling Book in PDF, ePub and Kindle
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.
| Author | : Patrick Norman |
| Publisher | : John Wiley & Sons |
| Total Pages | : 484 |
| Release | : 2018-01-11 |
| Genre | : Technology & Engineering |
| ISBN | : 1118794834 |
Download Principles and Practices of Molecular Properties Book in PDF, ePub and Kindle
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.
| Author | : Douglas Henderson |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 442 |
| Release | : |
| Genre | : |
| ISBN | : 9781402036620 |
Download Ionic Soft Matter: Modern Trends in Theory and Applications Book in PDF, ePub and Kindle
| Author | : George Wypych |
| Publisher | : ChemTec Publishing |
| Total Pages | : 1446 |
| Release | : 2001 |
| Genre | : Science |
| ISBN | : 1895198240 |
Download Handbook of Solvents Book in PDF, ePub and Kindle
A comprehensive, extensive textual analysis of the principles of solvent selection and use, the handbook is intended to help formulators select ideal solvents, safety coordinators to protect workers, and legislators and inspectors to define and implement technically correct public safeguards for use, handling, and disposal.
| Author | : Stephen Wilson |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 421 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9400900392 |
Download Problem Solving in Computational Molecular Science Book in PDF, ePub and Kindle
For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them. This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.
| Author | : J.S. Murray |
| Publisher | : Elsevier |
| Total Pages | : 681 |
| Release | : 1996-11-22 |
| Genre | : Science |
| ISBN | : 0080536859 |
Download Molecular Electrostatic Potentials Book in PDF, ePub and Kindle
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
| Author | : |
| Publisher | : Elsevier |
| Total Pages | : 294 |
| Release | : 2017-08-24 |
| Genre | : Science |
| ISBN | : 0444639446 |
Download Annual Reports in Computational Chemistry Book in PDF, ePub and Kindle
Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education and more Presents the latest in chemical education and applications in both academic and industrial settings
