A Guide To Molecular Mechanics And Quantum Chemical Calculations
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A Guide To Molecular Mechanics And Quantum Chemical Calculations
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Author : Warren J. Hehre
language : en
Publisher:
Release Date : 2003
A Guide To Molecular Mechanics And Quantum Chemical Calculations written by Warren J. Hehre and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Molecular orbitals categories.
A Brief Guide To Molecular Mechanics And Quantum Chemical Calculations
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Author :
language : en
Publisher:
Release Date : 1998
A Brief Guide To Molecular Mechanics And Quantum Chemical Calculations written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Density functionals categories.
Molecular Quantum Mechanics
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Author : Peter W. Atkins
language : en
Publisher: Oxford University Press
Release Date : 2011
Molecular Quantum Mechanics written by Peter W. Atkins and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
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.
Electrolytes
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Author : Georgii Georgievich Aseyev
language : en
Publisher: CRC Press
Release Date : 2014-11-24
Electrolytes written by Georgii Georgievich Aseyev and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-24 with Science categories.
The first part of the book covers the electrolyte solution in its stationary state-electrostatic, and various ion-dipole, dipole-dipole, and mutual repulsion interactions. The second part covers the electrolyte solution in its nonstationary status-electrical conductivity, viscosity, and diffusion. This theoretical framework allows for the determination of activity coefficients of concentrated electrolyte solutions, which play a key role in many aspects of electrochemistry and for developing novel advanced processes in inorganic chemical plants.
Handbook Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-13
Handbook Of Computational Chemistry written by Jerzy Leszczynski 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 2012-01-13 with Science categories.
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
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
Structural Analysis Using Computational Chemistry
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Author : Norma Aurea Rangel-Vázquez
language : en
Publisher: River Publishers
Release Date : 2016-09-30
Structural Analysis Using Computational Chemistry written by Norma Aurea Rangel-Vázquez and has been published by River Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-30 with Science categories.
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation