Principles And Applications Of Quantum Chemistry
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Principles And Applications Of Quantum Chemistry
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Author : V.P. Gupta
language : en
Publisher: Academic Press
Release Date : 2015-10-15
Principles And Applications Of Quantum Chemistry written by V.P. Gupta and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-15 with Science categories.
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
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
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
Computational Chemistry And Molecular Modeling
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Author : K. I. Ramachandran
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-13
Computational Chemistry And Molecular Modeling written by K. I. Ramachandran 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 2008-06-13 with Science categories.
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.
Introduction To Quantum Mechanics With Applications To Chemistry
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Author : Linus Pauling
language : en
Publisher: Courier Corporation
Release Date : 2012-06-08
Introduction To Quantum Mechanics With Applications To Chemistry written by Linus Pauling and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-08 with Science categories.
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.
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.
Selected Topics In Applications Of Quantum Mechanics
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Author : Mohammad Reza Pahlavani
language : en
Publisher: BoD – Books on Demand
Release Date : 2015-05-13
Selected Topics In Applications Of Quantum Mechanics written by Mohammad Reza Pahlavani and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-13 with Science categories.
This book has two sections. The section Selected Topics in Applications of Quantum Mechanics provides seven chapters about different applications of quantum mechanics in science and technology. The section Selected Topics in Foundations of Quantum Mechanics provides seven chapters about the foundations of quantum mechanics. This book is written by a community of expert scientists from different research institutes and universities from all over the world. Without a doubt, quantum mechanics is the greatest discovery of the 20th century. Therefore, its history and foundations are of great interest to scientists and students. This book covers some of the applications of quantum mechanics in nuclear physics, medical science, information technology, atomic physics and material science, as well as selected topics of quantum mechanics through different bases and ideas about quantum mechanics. The basic idea of the publication of this book is to make scientists and researchers, as well as graduate students, familiar with the foundations of quantum mechanics.
Chemistry From First Principles
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Author : Jan C. A. Boeyens
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-09-11
Chemistry From First Principles written by Jan C. A. Boeyens 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 2008-09-11 with Science categories.
"Chemistry from First Principles" examines the appearance of matter in its most primitive form. It features the empirical rules of chemical affinity that regulate the synthesis and properties of molecular matter, analyzes the compatibility of the theories of chemistry with the quantum and relativity theories of physics, formulates a consistent theory based on clear physical pictures and manageable mathematics to account for chemical concepts such as the structure and stability of atoms and molecules. This text also explains the self-similarity between space-time, nuclear structure, covalent assembly, biological growth, planetary systems, and galactic conformation.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08
Computational Chemistry written by Errol G. Lewars 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 2007-05-08 with Science categories.
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.
Quantum Physics For Scientists And Technologists
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Author : Paul Sanghera
language : en
Publisher: John Wiley & Sons
Release Date : 2011-04-12
Quantum Physics For Scientists And Technologists written by Paul Sanghera 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 2011-04-12 with Computers categories.
Quantum Physics for Scientists and Technologists is a self-contained, comprehensive review of this complex branch of science. The book demystifies difficult concepts and views the subject through non-physics fields such as computer science, biology, chemistry, and nanotechnology. It explains key concepts and phenomena in the language of non-physics majors and with simple math, assuming no prior knowledge of the topic. This cohesive book begins with the wavefunction to develop the basic principles of quantum mechanics such as the uncertainty principle and wave-particle duality. Comprehensive coverage of quantum theory is presented, supported by experimental results and explained through applications and examples without the use of abstract and complex mathematical tools or formalisms. From there, the book: Takes the mystery out of the Schrodinger equation, the fundamental equation of quantum physics, by applying it to atoms Shows how quantum mechanics explains the periodic table of elements Introduces the quantum mechanical concept of spin and spin quantum number, along with Pauli's Exclusion Principle regarding the occupation of quantum states Addresses quantum states of molecules in terms of rotation and vibration of diatomic molecules Explores the interface between classical statistical mechanics and quantum statistical mechanics Discusses quantum mechanics as a common thread through different fields of nanoscience and nanotechnology Each chapter features real-world applications of one or more quantum mechanics principles. "Study Checkpoints" and problems with solutions are presented throughout to make difficult concepts easy to understand. In addition, pictures, tables, and diagrams with full explanations are used to present data and further explain difficult concepts. This book is designed as a complete course in quantum mechanics for senior undergraduates and first-year graduate students in non-physics majors. It also applies to courses such as modern physics, physical chemistry and nanotechnology. The material is also accessible to scientists, engineers, and technologists working in the fields of computer science, biology, chemistry, engineering, and nanotechnology.
The Fundamental Principles Of Quantum Mechanics
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Author : Edwin C. Kemble
language : en
Publisher:
Release Date : 2005
The Fundamental Principles Of Quantum Mechanics written by Edwin C. Kemble and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Science categories.
Hailed by Linus Pauling as "excellent," thisgraduate-leveltreatment interweaves applications of theory with development of mathematical structure. Topics include wave packets, two-particle central-field problem, many-particle problem, much more. 1937 edition."