Molecular Response Functions for the Polarizable Continuum Model PDF Download
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Author: Roberto Cammi
Publisher: Springer Science & Business Media
ISBN: 3319009877
Category : Science
Languages : en
Pages : 70
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Book Description
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: Roberto Cammi
Publisher: Springer Science & Business Media
ISBN: 3319009877
Category : Science
Languages : en
Pages : 70
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Book Description
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:
Publisher: Elsevier
ISBN: 0444639446
Category : Science
Languages : en
Pages : 294
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Book Description
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
Author: Qiang Cui
Publisher: CRC Press
ISBN: 9814613932
Category : Science
Languages : en
Pages : 590
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Book Description
As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and
Author: Anthony J. Stone
Publisher: Oxford University Press, USA
ISBN: 0199672393
Category : Science
Languages : en
Pages : 352
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Book Description
The Theory of Intermolecular Forces sets out the mathematical techniques needed to describe and calculate intermolecular interactions in physics and chemistry, and to handle the more elaborate mathematical models used to represent them.
Author: Orlando Tapia
Publisher: Springer Science & Business Media
ISBN: 0306469316
Category : Science
Languages : en
Pages : 383
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Book Description
This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.
Author: Benedetta Mennucci
Publisher: John Wiley & Sons
ISBN: 9780470515228
Category : Science
Languages : en
Pages : 636
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Book Description
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: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 1420065440
Category : Science
Languages : en
Pages : 612
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Book Description
In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400707118
Category : Science
Languages : en
Pages : 1451
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Book Description
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author: George Maroulis
Publisher: Imperial College Press
ISBN: 1860948863
Category : Technology & Engineering
Languages : en
Pages : 694
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Book Description
With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.
Author:
Publisher: ScholarlyEditions
ISBN: 1464963541
Category : Technology & Engineering
Languages : en
Pages : 2998
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Book Description
Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Chemical Engineering and other Chemistry Specialties. The editors have built Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Chemical Engineering and other Chemistry Specialties in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
