Reviews In Computational Chemistry

Reviews in Computational Chemistry PDF
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126086
Size: 66.32 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 300
View: 3629

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This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.

Reviews In Computational Chemistry

Reviews in Computational Chemistry PDF
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119355435
Size: 61.51 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 388
View: 6952

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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

Annual Reports In Computational Chemistry

Annual Reports in Computational Chemistry PDF
Author: David C. Spellmeyer
Publisher: Elsevier
ISBN: 9780080460307
Size: 70.65 MB
Format: PDF
Category : Science
Languages : en
Pages : 263
View: 4786

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Annual Reports in Computational Chemistry is a new periodical providing 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. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Computational Chemistry

Computational Chemistry PDF
Author: Jerzy Leszczynski
Publisher: World Scientific
ISBN: 9810243715
Size: 73.52 MB
Format: PDF
Category : Science
Languages : en
Pages : 325
View: 6343

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This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrodinger equation for two electrons and focuses on the development of propagators to the solution. The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, alongwith examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the predictionof the effects of halogeno-substitutions on their structures and properties.

Methods In Computational Chemistry

Methods in Computational Chemistry PDF
Author: Stephen Wilson
Publisher: Springer Science & Business Media
ISBN: 1489916393
Size: 25.54 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 349
View: 1151

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Providing specialist reviews and analyses of contemporary theories, algorithms, and techniques, this series aims to facilitate the effective exploitation of available computing power. The current volume focuses on the theoretical determination of atomic and molecular properties as related to wave functions, electron densities, and total energies.

Annual Reports In Computational Chemistry

Annual Reports in Computational Chemistry PDF
Author: Ralph A. Wheeler
Publisher: Newnes
ISBN: 0444626689
Size: 50.71 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 128
View: 5514

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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

Essentials Of Computational Chemistry

Essentials of Computational Chemistry PDF
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 19.49 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 624
View: 6632

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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.

Introduction To Computational Chemistry

Introduction to Computational Chemistry PDF
Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825993
Size: 36.76 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 660
View: 5974

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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

Textbook Of Drug Design And Discovery Third Edition

Textbook of Drug Design and Discovery  Third Edition PDF
Author: Tommy Liljefors
Publisher: CRC Press
ISBN: 9780415282888
Size: 45.38 MB
Format: PDF, Mobi
Category : Medical
Languages : en
Pages : 592
View: 1323

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Building on the success of the previous editions, Textbook of Drug Design and Discovery has been thoroughly revised and updated to provide a complete source of information on all facets of drug design and discovery for students of chemistry, pharmacy, pharmacology, biochemistry, and medicine. The book follows drug design from the initial lead identification through optimization and structure-activity relationship with reference to the final processes of clinical evaluation and registration. Chapters investigate the design of enzyme inhibitors and drugs for particular cellular targets such as ion channels and receptors, and also explore specific classes of drug such as peptidomimetics, antivirals and anticancer agents. The use of gene technology in pharmaceutical research, computer modeling techniques, and combinatorial approaches are also included.

Free Energy Calculations In Rational Drug Design

Free Energy Calculations in Rational Drug Design PDF
Author: M. Rami Reddy
Publisher: Springer Science & Business Media
ISBN: 9780306466762
Size: 75.65 MB
Format: PDF, Mobi
Category : Mathematics
Languages : en
Pages : 384
View: 2819

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Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

Information And Communications

Information and Communications PDF
Author: National Research Council
Publisher: National Academies Press
ISBN: 030908721X
Size: 32.51 MB
Format: PDF, Kindle
Category : Computers
Languages : en
Pages : 208
View: 6964

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Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.

Theory And Applications Of Computational Chemistry

Theory and Applications of Computational Chemistry PDF
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Size: 64.31 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 1336
View: 358

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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field