Principles And Applications Of Quantum Chemistry
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| Author | : V.P. Gupta |
| Publisher | : Academic Press |
| Total Pages | : 480 |
| Release | : 2015-10-15 |
| Genre | : Science |
| ISBN | : 0128035013 |
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 | : Jochen Autschbach |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 756 |
| Release | : 2020-09-17 |
| Genre | : Science |
| ISBN | : 0190920807 |
"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
| Author | : Linus Pauling |
| Publisher | : Courier Corporation |
| Total Pages | : 500 |
| Release | : 2012-06-08 |
| Genre | : Science |
| ISBN | : 0486134938 |
Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.
| Author | : K. I. Ramachandran |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 405 |
| Release | : 2008-05-20 |
| Genre | : Science |
| ISBN | : 3540773045 |
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
| Author | : Robert A. Evarestov |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 559 |
| Release | : 2007-08-16 |
| Genre | : Science |
| ISBN | : 3540487484 |
This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
| Author | : Clifford Dykstra |
| Publisher | : Elsevier |
| Total Pages | : 1336 |
| Release | : 2011-10-13 |
| Genre | : Science |
| ISBN | : 0080456243 |
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
| Author | : Paolo Carloni |
| Publisher | : John Wiley & Sons |
| Total Pages | : 294 |
| Release | : 2006-03-06 |
| Genre | : Science |
| ISBN | : 3527605304 |
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.
| Author | : Errol G. Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 474 |
| Release | : 2007-05-08 |
| Genre | : Science |
| ISBN | : 0306483912 |
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
| Author | : Jean-Louis Calais |
| Publisher | : Wiley-Interscience |
| Total Pages | : 0 |
| Release | : 1994-10-28 |
| Genre | : Science |
| ISBN | : 9780471594352 |
A comprehensive, practical examination of the basic principles andinner mechanics of matter . . . Moving from pure principles to real applications, the QuantumChemistry Workbook is a step-by-step study guide to the innerworkings of nature's fundamental systems: free atoms, smallmolecules, polymers, and crystals. Beginning with a short, clearsummary of the basics of quantum mechanics, the Workbook offers achapter-by-chapter exposition in a highly interactive exercise andquestion format that allows readers to work through the mainconcepts discussed. Not simply a conventional workbook, the QuantumChemistry Workbook encourages discovery and original reflection,allowing users, through its rigorous give and take, to discover theintriguing connections hidden within the science. The Workbookincludes: * A comparative overview of how basic concepts and principlesactually work in free atoms, small molecules, polymers, andcrystals * A practical look at the approximation level of a one-electrontype * A complete examination of momentum space, with numerousconceptual illustrations * Atomic units used throughout An essential companion to any textbook on chemistry and physics,the Quantum Chemistry Workbook is ideal for professors interestedin giving students a firm grasp of the working basics of thescience. For students and professionals interested in pursuing thefundamentals of quantum chemistry on their own, the Workbook is anincomparable introduction and study tool.
| Author | : Charles S. Johnson |
| Publisher | : Courier Corporation |
| Total Pages | : 750 |
| Release | : 2013-01-18 |
| Genre | : Science |
| ISBN | : 0486151530 |
Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.
