Computational Methods In Quantum Chemistry Volume 2 Quantum Chemistry
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Computational Methods In Quantum Chemistry
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Author : Ahmed A. Hasanein
language : en
Publisher: World Scientific
Release Date : 1996
Computational Methods In Quantum Chemistry written by Ahmed A. Hasanein and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
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
Computational Techniques In Quantum Chemistry And Molecular Physics
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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Techniques In Quantum Chemistry And Molecular Physics written by Geerd H.F. Diercksen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con sider any but the simplest systems in any quantita tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si tuation until the development, after 1950, of elec tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu tions of Schrodinger's equation, particularly the de velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.
Computational Quantum Chemistry
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Author : Ram Yatan Prasad
language : en
Publisher: CRC Press
Release Date : 2021-03-10
Computational Quantum Chemistry written by Ram Yatan Prasad and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-10 with Science categories.
Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.
Handbook Of Computational Quantum Chemistry
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Author : David B. Cook
language : en
Publisher: Courier Corporation
Release Date : 2005-08-02
Handbook Of Computational Quantum Chemistry written by David B. Cook and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-08-02 with Science categories.
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.
Quantum Medicinal Chemistry
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Author : Paolo Carloni
language : de
Publisher: John Wiley & Sons
Release Date : 2006-03-06
Quantum Medicinal Chemistry written by Paolo Carloni and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-03-06 with Science categories.
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
Many Body Methods For Atoms Molecules And Clusters
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Author : Jochen Schirmer
language : en
Publisher: Springer
Release Date : 2018-11-02
Many Body Methods For Atoms Molecules And Clusters written by Jochen Schirmer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-02 with Science categories.
This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.
Reviews Of Modern Quantum Chemistry
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Author : K. D. Sen
language : en
Publisher: World Scientific
Release Date : 2002
Reviews Of Modern Quantum Chemistry written by K. D. Sen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Science categories.
This important book collects together state?of?the?art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry ? synthesis, structure, reactivity and dynamics ? is mainly on control. A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research.Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 in?depth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday.List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R Carb¢?Dorca, ? Nagy, I A Howard, N H March, S?B Liu, R G Pearson, N Watanabe, S Ten?no, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Lude¤a, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galv n, R Vargas, E Engel, A Hck, R N Schmid, R M Dreizler, J Poater, M Sol , M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Gutirrez?Oliva, P Jaque, A Toro?Labb, H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M Cabrera?Trujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M Kster, P Calaminici, Z G¢mez, U Reveles, J A Alonso, L M Molina, M J L¢pez, F Dugue, A Ma¤anes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, Z?Y Lu, H?Y Liu, M Elstner, W?T Yang, J Mu¤oz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski.
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Ideas Of Quantum Chemistry
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Author : Lucjan Piela
language : en
Publisher: Elsevier
Release Date : 2006-11-28
Ideas Of Quantum Chemistry written by Lucjan Piela and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-28 with Science categories.
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
Quantum Chemistry
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Author : Tamás Veszprémi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Chemistry written by Tamás Veszprémi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.