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Author : Donald B. Boyd
Publisher :
ISBN 13 : 9783527896196
Total Pages : 256 pages
Book Rating : 4.8/5 (961 download)
Download or read book Reviews in Computational Chemistry III written by Donald B. Boyd and published by . This book was released on 1992 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Abby L. Parrill
Publisher : John Wiley & Sons
ISBN 13 : 1119356040
Total Pages : 392 pages
Book Rating : 4.1/5 (193 download)
Download or read book Reviews in Computational Chemistry written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2017-03-16 with total page 392 pages. 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 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
Publisher : Wiley-VCH
ISBN 13 : 047012606X
Total Pages : 544 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by Wiley-VCH. This book was released on 2009-09-22 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126078
Total Pages : 290 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 3 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'Reviews in Computational Chemistry' ist ein unverzichtbares Nachschlagewerk - ein Mu? uberall dort in der Chemie, wo Molekulmodellierung als selbstverstandlicher Ansatz zur Problemlosung genutzt wird. Die Reihe verfolgt die zahlreichen Entwicklungen in der Computerchemie. Sie bringt Beitrage, mit denen der Leser Probleme erkennen und losen kann. Gleichzeitig kann er damit Schlusselarbeiten rasch ausfindig machen. Ziel des dritten Bandes ist die Problemlosung von Computermethoden und der Nachweis von Schlusselarbeiten. Das Werk zahlt die wichtigsten Konzepte auf und erlautert sie eingehend: - Mathematische Grundlagen - Grundlegende Strukturen der Vereinfachung - Methoden der Modellierung Das Buch ist somit gleicherma?en eine Hilfe fur den Praktiker und ein Kurs fur Neulinge auf dem Gebiet
Author : Abby L. Parrill
Publisher : John Wiley & Sons
ISBN 13 : 1119518024
Total Pages : 368 pages
Book Rating : 4.1/5 (195 download)
Download or read book Reviews in Computational Chemistry, Volume 31 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2018-11-06 with total page 368 pages. 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 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 : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470399538
Total Pages : 570 pages
Book Rating : 4.4/5 (73 download)
Download or read book Reviews in Computational Chemistry, Volume 26 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2008-11-19 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Abby L. Parrill
Publisher : John Wiley & Sons
ISBN 13 : 1119103932
Total Pages : 486 pages
Book Rating : 4.1/5 (191 download)
Download or read book Reviews in Computational Chemistry, Volume 29 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2016-04-11 with total page 486 pages. 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 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
Publisher : John Wiley & Sons
ISBN 13 : 0470126191
Total Pages : 364 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Donald W. Rogers
Publisher : John Wiley & Sons
ISBN 13 : 0471474916
Total Pages : 371 pages
Book Rating : 4.4/5 (714 download)
Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126140
Total Pages : 360 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 10 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
ISBN 13 : 9789810225728
Total Pages : 288 pages
Book Rating : 4.2/5 (257 download)
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 1996 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
Publisher : Elsevier
ISBN 13 : 044463682X
Total Pages : 436 pages
Book Rating : 4.4/5 (446 download)
Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Kenneth Flurchick
Publisher : World Scientific
ISBN 13 : 9814495301
Total Pages : 320 pages
Book Rating : 4.8/5 (144 download)
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 3 written by Kenneth Flurchick and published by World Scientific. This book was released on 1999-03-26 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 3 of Computational Chemistry: Reviews of Current Trends adds well to the first two volumes of the series, presenting results of current developments in the methodologies and the applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, as well as recent developments in quantum-chemical modeling of the interaction of solute and solvent.The book also features a review of recent developments and applications of the model-core-potential method. The application of computational methods to gas-phase chemical reactions is discussed. In particular, stratospheric bromine chemistry and its relationship to depletion of stratospheric ozone is examined by theoretical methods. Also, fundamental phenomena of bonding in gas-phase radical-sulfur compounds are presented.Finally, the book gives a review of a hot area — chemistry on the Internet. In addition to a survey of relevant chemistry Internet resources, an overview of the current state of Internet application is provided.
Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.4/5 (714 download)
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Author : Frank Jensen
Publisher : John Wiley & Sons
ISBN 13 : 1118825950
Total Pages : 664 pages
Book Rating : 4.1/5 (188 download)
Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2016-12-14 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.1/5 (187 download)
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
