Handbook Of Computational Chemistry

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400707118
Total Pages : 1451 pages
Book Rating : 4.15/5 ( download)

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Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : David B. Cook
Publisher : Courier Corporation
ISBN 13 : 0486443078
Total Pages : 852 pages
Book Rating : 4.72/5 ( download)

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Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Author : Tim Clark
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 360 pages
Book Rating : 4.99/5 ( download)

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Download or read book A Handbook of Computational Chemistry written by Tim Clark and published by Wiley-Interscience. This book was released on 1985-08-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

Author : Tim Clark
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 362 pages
Book Rating : 4.51/5 ( download)

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Download or read book A Handbook of Computational Chemistry written by Tim Clark and published by Wiley-Interscience. This book was released on 1985-08-07 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

Author : Jay Martin Anderson
Publisher : Courier Corporation
ISBN 13 : 0486151484
Total Pages : 177 pages
Book Rating : 4.89/5 ( download)

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Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson and published by Courier Corporation. This book was released on 2012-12-13 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Author : Richard Dronskowski
Publisher : John Wiley & Sons
ISBN 13 : 3527612297
Total Pages : 300 pages
Book Rating : 4.91/5 ( download)

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Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Author : Robert Zaleśny
Publisher : Springer Science & Business Media
ISBN 13 : 9048128536
Total Pages : 522 pages
Book Rating : 4.32/5 ( download)

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Download or read book Linear-Scaling Techniques in Computational Chemistry and Physics written by Robert Zaleśny and published by Springer Science & Business Media. This book was released on 2011-03-21 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Author : Srinivas Aluru
Publisher : CRC Press
ISBN 13 : 1420036270
Total Pages : 1108 pages
Book Rating : 4.75/5 ( download)

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Download or read book Handbook of Computational Molecular Biology written by Srinivas Aluru and published by CRC Press. This book was released on 2005-12-21 with total page 1108 pages. Available in PDF, EPUB and Kindle. Book excerpt: The enormous complexity of biological systems at the molecular level must be answered with powerful computational methods. Computational biology is a young field, but has seen rapid growth and advancement over the past few decades. Surveying the progress made in this multidisciplinary field, the Handbook of Computational Molecular Biology of

Author : Andrew Davis
Publisher : Royal Society of Chemistry
ISBN 13 : 1782621830
Total Pages : 753 pages
Book Rating : 4.36/5 ( download)

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Download or read book The Handbook of Medicinal Chemistry written by Andrew Davis and published by Royal Society of Chemistry. This book was released on 2015-07-07 with total page 753 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug discovery is a constantly developing and expanding area of research. Developed to provide a comprehensive guide, the Handbook of Medicinal Chemistry covers the past, present and future of the entire drug development process. Highlighting the recent successes and failures in drug discovery, the book helps readers to understand the factors governing modern drug discovery from the initial concept through to a marketed medicine. With chapters covering a wide range of topics from drug discovery processes and optimization, development of synthetic routes, pharmaceutical properties and computational biology, the handbook aims to enable medicinal chemists to apply their academic understanding to every aspect of drug discovery. Each chapter includes expert advice to not only provide a rigorous understanding of the principles being discussed, but to provide useful hints and tips gained from within the pharmaceutical industry. This expertise, combined with project case studies, highlighting and discussing all areas of successful projects, make this an essential handbook for all those involved in pharmaceutical development.

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.76/5 ( download)

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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.