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Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 214 pages
Book Rating : 4.:/5 (959 download)
Download or read book Approximate Molecular Orbital Theory written by John A. Pople and published by . This book was released on 2000 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 214 pages
Book Rating : 4.:/5 (977 download)
Download or read book Approximate Molecular Orbital Theory [by] John A. Pople [and] David L. Beveridge written by John A. Pople and published by . This book was released on 1970 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 6 pages
Book Rating : 4.:/5 (227 download)
Download or read book APPROXIMATE MOLECULAR ORBITAL THEORIES. written by John A. Pople and published by . This book was released on 1970 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of the research carried out under the program was the development of approximate molecular orbital methods suitable for application to large molecules. The report is a brief summary of the research carried out towards this objective.
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 : Russell Jaye Boyd
Publisher :
ISBN 13 :
Total Pages : 558 pages
Book Rating : 4.:/5 (615 download)
Download or read book Approximate Self-consistent Molecular Orbital Theory written by Russell Jaye Boyd and published by . This book was released on 1970 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Phillip Wayne Pilkington
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.:/5 (262 download)
Download or read book An Approximate Ab Initio Molecular Orbital Theory written by Phillip Wayne Pilkington and published by . This book was released on 1971 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John Frederick Wyatt
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (643 download)
Download or read book Study of Bonding and Molecular Properties Using "ab-initio" and Approximate Molecular Orbital Theory written by John Frederick Wyatt and published by . This book was released on 1970 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
![Download Approximate Self-consistent Molecular Orbital Theory [microform] PDF Online Free](https://books.google.com/books/content/images/frontcover/FickNAEACAAJ?fife=w200-h370)
Author : Boyd, Russell Jaye
Publisher : National Library of Canada
ISBN 13 :
Total Pages : 558 pages
Book Rating : 4.:/5 (615 download)
Download or read book Approximate Self-consistent Molecular Orbital Theory [microform] written by Boyd, Russell Jaye and published by National Library of Canada. This book was released on 1971 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Russell Jaye Boyd
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (757 download)
Download or read book Approximate Self-consistent Molecular Orbital Theory (microfilm). written by Russell Jaye Boyd and published by . This book was released on 1972 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : V.P. Gupta
Publisher : Academic Press
ISBN 13 : 0128035013
Total Pages : 480 pages
Book Rating : 4.1/5 (28 download)
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Author : Peter O'D. Offenhartz
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Atomic and Molecular Orbital Theory written by Peter O'D. Offenhartz and published by . This book was released on 1970 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Yuji Mochizuki
Publisher : Springer Nature
ISBN 13 : 9811592357
Total Pages : 606 pages
Book Rating : 4.8/5 (115 download)
Download or read book Recent Advances of the Fragment Molecular Orbital Method written by Yuji Mochizuki and published by Springer Nature. This book was released on 2021-01-04 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.
Author : Jan Linderberg
Publisher : John Wiley & Sons
ISBN 13 : 9780471662570
Total Pages : 282 pages
Book Rating : 4.6/5 (625 download)
Download or read book Propagators in Quantum Chemistry written by Jan Linderberg and published by John Wiley & Sons. This book was released on 2004-03-26 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: The only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry. Advances in computer power and software packages now make it possible to calculate molecular structure, properties, spectra, and reactivity with greater predictive power. Chemical processes, especially under conditions not readily available in the laboratory, can also be much more easily studied via theory and computations. In this environment, the concept of propagators (or Green's functions) is emerging as an increasingly useful tool in the study of atomic and molecular processes. Propagators in Quantum Chemistry, Second Edition presents the theory and basic approximations of propagators in a unified manner as it provides: * A thorough introduction to propagators, and how they can be used to study atomic and molecular properties and spectra * Updated examples and technical details of the use of the propagator concept in various common approximate treatments * Problems that provide the opportunity to work out further details and applications of the theory Propagators, which are still gaining acceptance as tools in theoretical chemistry, have a long-demonstrated power and success in a number of areas including condensed matter physics. Propagators in Quantum Chemistry clearly describes the unprecedented utility and value of propagators, and explores how and why they are becoming increasingly important to scientists and researchers across the scientific spectrum.
Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0080466761
Total Pages : 1122 pages
Book Rating : 4.0/5 (84 download)
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Author : G.H. Wagniere
Publisher : Springer Science & Business Media
ISBN 13 : 3642930506
Total Pages : 114 pages
Book Rating : 4.6/5 (429 download)
Download or read book Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods written by G.H. Wagniere and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.
Author : Arvi Rauk
Publisher : John Wiley & Sons
ISBN 13 : 0471461849
Total Pages : 360 pages
Book Rating : 4.4/5 (714 download)
Download or read book Orbital Interaction Theory of Organic Chemistry written by Arvi Rauk and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
