Reviews In Computational Chemistry Volume 1

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 368 pages
File Size : 49,9 Mb
Release : 2018-11-06
Category : Science
ISBN : 9781119518020

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Reviews in Computational Chemistry, Volume 31 by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on 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 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 392 pages
File Size : 47,8 Mb
Release : 2017-03-16
Category : Science
ISBN : 9781119356042

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Reviews in Computational Chemistry by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 443 pages
File Size : 54,6 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126059

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Reviews in Computational Chemistry, Volume 1 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

Author : Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 570 pages
File Size : 52,6 Mb
Release : 2008-11-19
Category : Science
ISBN : 9780470399538

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Reviews in Computational Chemistry, Volume 26 by Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd Pdf

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : Wiley-VCH Verlag GmbH
Page : 414 pages
File Size : 47,9 Mb
Release : 1995
Category : Chemistry
ISBN : 1560819154

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Reviews in Computational Chemistry by Kenny B. Lipkowitz,Donald B. Boyd Pdf

This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 486 pages
File Size : 47,7 Mb
Release : 2016-04-11
Category : Science
ISBN : 9781119103936

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Reviews in Computational Chemistry, Volume 29 by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on 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 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 364 pages
File Size : 51,5 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126196

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Reviews in Computational Chemistry, Volume 15 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society

Author : Anonim
Publisher : Unknown
Page : 0 pages
File Size : 53,8 Mb
Release : 2006
Category : Cheminformatics
ISBN : OCLC:1287180862

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Reviews in Computational Chemistry by Anonim Pdf

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 384 pages
File Size : 53,7 Mb
Release : 2003-04-14
Category : Science
ISBN : 9780471461425

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Reviews in Computational Chemistry, Volume 18 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Seit vielen Jahren praxisbewährt! Auch dieser 18. Band der Reihe Reviews in Computational Chemistry gibt Studenten und Forschern einen Einblick in Rechenverfahren, die sie anwenden wollen, ohne daß die theoretischen Grundlagen zu ihrem Arbeitsgebiet gehören. Das methodische Spektrum umfaßt Molecular Modeling, Quantenchemie, CAMD, QSAR, Molekülmechanik und -dynamik. Mit einem Autoren- und einem Stichwortverzeichnis sowie einer ausführlichen Softwareliste, die Hunderte von Programmen, Dienstleistungen und Anbietern umfaßt.

Author : Anonim
Publisher : Elsevier
Page : 436 pages
File Size : 41,9 Mb
Release : 2015-11-29
Category : Science
ISBN : 9780444636829

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Annual Reports in Computational Chemistry by Anonim Pdf

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered 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. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 52,7 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

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Essentials of Computational Chemistry by Christopher J. Cramer Pdf

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 40,9 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126141

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Reviews in Computational Chemistry, Volume 10 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Not only a major reference work for sale to the library market, Reviews in Computational Chemistry is now a purchase by individuals due to the explosive growth in the use of computational chemistry throughout many scientific disciplines. In an instructional and nonmathematical style, these books provide an access to computational methods often outside a researcher's area of expertise. Volumes 9 & 10 represent the next two volumes in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. Many chapters are written as tutorials to introduce the many facets of computational chemistry, including molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). The authors provide necessary background and theory, strategies for implementing the methods, pitfalls to avoid, applications, and references.

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 288 pages
File Size : 53,8 Mb
Release : 1996
Category : Science
ISBN : 9810225725

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Computational Chemistry by Jerzy Leszczynski Pdf

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.

Author : Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 518 pages
File Size : 47,5 Mb
Release : 2007-02-26
Category : Science
ISBN : 9780470116432

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Reviews in Computational Chemistry, Volume 23 by Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd Pdf

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 482 pages
File Size : 42,5 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126097

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Reviews in Computational Chemistry, Volume 5 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt