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Author : Karin W. Megerle
Publisher :
ISBN 13 :
Total Pages : 104 pages
Book Rating : 4.:/5 (19 download)
Download or read book Indo and Cndo Approximate Molecular Orbital Calculations for Organic Systems written by Karin W. Megerle and published by . This book was released on 1973 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : I.G. Csizmadia
Publisher : Elsevier
ISBN 13 : 1483100863
Total Pages : 388 pages
Book Rating : 4.4/5 (831 download)
Download or read book Theory and Practice of MO Calculations on Organic Molecules written by I.G. Csizmadia and published by Elsevier. This book was released on 2016-06-23 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.
Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 228 pages
Book Rating : 4.3/5 (91 download)
Download or read book Approximate Molecular Orbital Theory written by John A. Pople and published by . This book was released on 1970 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David Raich
Publisher :
ISBN 13 :
Total Pages : 142 pages
Book Rating : 4.:/5 (268 download)
Download or read book The Indo Method for Approximate Self-consistent Filed Molecular Orbital Calculations written by David Raich and published by . This book was released on 1970 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Anne-Marie Sapse
Publisher : Oxford University Press
ISBN 13 : 0195356845
Total Pages : 248 pages
Book Rating : 4.1/5 (953 download)
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press. This book was released on 1998-11-12 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Author : Robert Anholt
Publisher :
ISBN 13 :
Total Pages : 308 pages
Book Rating : 4.:/5 (268 download)
Download or read book The Indo Method for Approximate Self-consistent Field Molecular Orbital Calculations for Transition Metal Compounds written by Robert Anholt and published by . This book was released on 1971 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Keith Yates
Publisher : Elsevier
ISBN 13 : 0323152996
Total Pages : 384 pages
Book Rating : 4.3/5 (231 download)
Download or read book Hückel Molecular Orbital Theory written by Keith Yates and published by Elsevier. This book was released on 2012-12-02 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.
Author : I. G. Csizmadia
Publisher : Elsevier Science & Technology
ISBN 13 :
Total Pages : 396 pages
Book Rating : 4.3/5 (91 download)
Download or read book Theory and Practice of MO Calculations on Organic Molecules written by I. G. Csizmadia and published by Elsevier Science & Technology. This book was released on 1976 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Ahmed A. Hasanein
Publisher : World Scientific
ISBN 13 : 9789810226114
Total Pages : 264 pages
Book Rating : 4.2/5 (261 download)
Download or read book Computational Methods in Quantum Chemistry written by Ahmed A. Hasanein and published by World Scientific. This book was released on 1996 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
Author : Michael James Steuart Dewar
Publisher :
ISBN 13 :
Total Pages : 520 pages
Book Rating : 4.:/5 (318 download)
Download or read book The Molecular Orbital Theory of Organic Chemistry written by Michael James Steuart Dewar and published by . This book was released on 1969 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Navneet Sharma
Publisher : Academic Press
ISBN 13 : 0128217472
Total Pages : 510 pages
Book Rating : 4.1/5 (282 download)
Download or read book Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences written by Navneet Sharma and published by Academic Press. This book was released on 2021-05-21 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics
Author : Warren Clemans Yeakel
Publisher :
ISBN 13 :
Total Pages : 644 pages
Book Rating : 4.:/5 (89 download)
Download or read book Energy Properties for an Approximate Molecular Orbital Method written by Warren Clemans Yeakel and published by . This book was released on 1972 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Weston T. Borden
Publisher : Prentice Hall
ISBN 13 :
Total Pages : 332 pages
Book Rating : 4.3/5 (91 download)
Download or read book Modern Molecular Orbital Theory for Organic Chemists written by Weston T. Borden and published by Prentice Hall. This book was released on 1975 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Eric V. Anslyn
Publisher : University Science Books
ISBN 13 : 9781891389313
Total Pages : 1148 pages
Book Rating : 4.3/5 (893 download)
Download or read book Modern Physical Organic Chemistry written by Eric V. Anslyn and published by University Science Books. This book was released on 2006 with total page 1148 pages. Available in PDF, EPUB and Kindle. Book excerpt: In additionto covering thoroughly the core areas of physical organic chemistry -structure and mechanism - this book will escortthe practitioner of organic chemistry into a field that has been thoroughlyupdated.
Author : Francis A. Carey
Publisher : Springer Science & Business Media
ISBN 13 : 1475711433
Total Pages : 737 pages
Book Rating : 4.4/5 (757 download)
Download or read book Advanced Organic Chemistry written by Francis A. Carey and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 737 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this edition is the same as that of the first edition, that is, to provide a deeper understanding of the structures of organic compounds and the mechanisms of organic reactions. The level is aimed at advanced undergraduates and beginning graduate students. Our goal is to solidify the student's understanding of basic concepts provided in an introduction to organic chemistry and to fill in much more information and detail, including quantitative information, than can be presented in the first course in organic chemistry. The first three chapters consider the fundamental topics of bonding theory, stereochemistry, and conformation. Chapter 4 discusses the techniques that are used to study and characterize reaction mechanisms. The remaining chapters consider basic reaction types with a broad coverage of substituent effects and stereochemistry being provided so that each reaction can be described in good, if not entirely complete, detail. The organization is very similar to the first edition with only a relative shift in emphasis having been made. The major change is the more general application of qualitative molecular orbital theory in presenting the structural basis of substituent and stereoelectronic effects. The primary research literature now uses molecular orbital approaches very widely, while resonance theory serves as the primary tool for explanation of structural and substituent effects at the introductory level. Our intention is to illustrate the use of both types of interpretation, with the goal of facilitating the student's ability to understand and apply the molecular orbital concepts now widely in use.
Author : Anne-Marie Sapse
Publisher :
ISBN 13 : 9780197560891
Total Pages : 248 pages
Book Rating : 4.5/5 (68 download)
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by . This book was released on with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details.
Author : Bruce Gilson
Publisher :
ISBN 13 :
Total Pages : 486 pages
Book Rating : 4.:/5 (22 download)
Download or read book Approximate Molecular-orbital Calculations on Polyatomic Molecules written by Bruce Gilson and published by . This book was released on 1969 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt:
