Principles and Applications of Quantum Chemistry

Written By V.P. Gupta
Principles and Applications of Quantum Chemistry
  • Publsiher : Academic Press
  • Release : 15 October 2015
  • ISBN : 0128035013
  • Pages : 478 pages
  • Rating : 4/5 from 21 reviews
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Read or download book entitled Principles and Applications of Quantum Chemistry written by V.P. Gupta which was release on 15 October 2015, this book published by Academic Press. Available in PDF, EPUB and Kindle Format. 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

Principles and Applications of Quantum Chemistry

Principles and Applications of Quantum Chemistry
  • Author : V.P. Gupta
  • Publisher : Academic Press
  • Release Date : 2015-10-15
  • Total pages : 478
  • ISBN : 0128035013
GET BOOK

Summary : 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. ...

Strategies and Applications in Quantum Chemistry

Strategies and Applications in Quantum Chemistry
  • Author : Y. Ellinger,M. Defranceschi
  • Publisher : Springer Science & Business Media
  • Release Date : 2006-04-11
  • Total pages : 463
  • ISBN : 0128035013
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Summary : At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function ...

Quantum Chemistry

Quantum Chemistry
  • Author : Tamás Veszprémi,Miklós Fehér
  • Publisher : Springer Science & Business Media
  • Release Date : 2012-12-06
  • Total pages : 383
  • ISBN : 0128035013
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Summary : `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 ...

Basic Principles and Techniques of Molecular Quantum Mechanics

Basic Principles and Techniques of Molecular Quantum Mechanics
  • Author : Ralph E. Christoffersen
  • Publisher : Springer Science & Business Media
  • Release Date : 2013-03-08
  • Total pages : 686
  • ISBN : 0128035013
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Summary : New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of ...

Principles of Quantum Chemistry

Principles of Quantum Chemistry
  • Author : David V. George
  • Publisher : Elsevier
  • Release Date : 2013-10-22
  • Total pages : 284
  • ISBN : 0128035013
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Summary : Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the ...

Molecular Modelling

Molecular Modelling
  • Author : Andrew R. Leach,Leach AR.
  • Publisher : Pearson Education
  • Release Date : 2001
  • Total pages : 744
  • ISBN : 0128035013
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Summary : This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such ...

Quantum Nanochemistry Volume One

Quantum Nanochemistry  Volume One
  • Author : Mihai V. Putz
  • Publisher : CRC Press
  • Release Date : 2016-03-30
  • Total pages : 651
  • ISBN : 0128035013
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Summary : Volume 1 of the 5-volume Quantum Nanochemistry set presents an overall perspective of nuclear, atomic, molecular, and solids structures, and the observability and quantum properties as based on the quantum principles in their various levels of applications, from Planck, Bohr, Einstein, Schrödinger, Hartree-Fock, up to Feynman Path Integral approaches. The ...

Frontiers of Quantum Chemistry

Frontiers of Quantum Chemistry
  • Author : Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki
  • Publisher : Springer
  • Release Date : 2017-11-06
  • Total pages : 512
  • ISBN : 0128035013
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Summary : The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only ...

Mathematics for Quantum Chemistry

Mathematics for Quantum Chemistry
  • Author : Jay Martin Anderson
  • Publisher : Courier Corporation
  • Release Date : 2012-12-13
  • Total pages : 160
  • ISBN : 0128035013
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Summary : Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition....

Quantum Mechanics

Quantum Mechanics
  • Author : Louis Marchildon
  • Publisher : Springer Science & Business Media
  • Release Date : 2002-05-13
  • Total pages : 560
  • ISBN : 0128035013
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Summary : From the reviews: "This is an interesting and valuable book for someone who wants to obtain a solid understanding of the fundamental aspects of quantum mechanics, [...] and an introduction or better to a very broad spectrum of topics." Magazine of the Royal Australian Chemical Institute...

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
  • Author : David B. Cook
  • Publisher : Courier Corporation
  • Release Date : 2005-08-02
  • Total pages : 805
  • ISBN : 0128035013
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Summary : 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....

Relativistic Quantum Chemistry

Relativistic Quantum Chemistry
  • Author : Markus Reiher,Alexander Wolf
  • Publisher : John Wiley & Sons
  • Release Date : 2014-09-23
  • Total pages : 750
  • ISBN : 0128035013
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Summary : Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrodinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. ...

Advanced Structural Inorganic Chemistry

Advanced Structural Inorganic Chemistry
  • Author : Wai-Kee Li,Gong-Du Zhou,Thomas Mak
  • Publisher : OUP Oxford
  • Release Date : 2008-03-27
  • Total pages : 848
  • ISBN : 0128035013
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Summary : This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest ...

Physical Chemistry

Physical Chemistry
  • Author : Robert G. Mortimer
  • Publisher : Academic Press
  • Release Date : 2008-05-29
  • Total pages : 1416
  • ISBN : 0128035013
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Summary : In this third edition, core applications have been added along with more recent developments in the theories of chemical reaction kinetics and molecular quantum mechanics, as well as in the experimental study of extremely rapid chemical reactions. * Fully revised concise edition covering recent developments in the field * Supports student learning ...

Principles of Modern Chemistry

Principles of Modern Chemistry
  • Author : David W. Oxtoby,H. Pat Gillis,Laurie J. Butler
  • Publisher : Cengage AU
  • Release Date : 2016-01-01
  • Total pages : 1264
  • ISBN : 0128035013
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Summary : Long considered the standard for honors and high-level mainstream general chemistry courses, PRINCIPLES OF MODERN CHEMISTRY continues to set the standard as the most modern, rigorous, and chemically and mathematically accurate text on the market. This authoritative text features an "atoms first" approach and thoroughly revised chapters on Quantum Mechanics ...