Quantum Computational Chemistry
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Quantum Computational Chemistry
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Author : Taku Onishi
language : en
Publisher: Springer
Release Date : 2017-09-22
Quantum Computational Chemistry written by Taku Onishi and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-09-22 with Science categories.
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-09
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 2010-11-09 with Science categories.
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 Hueckel 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.
Introduction To Computational Chemistry
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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2016-11-28
Introduction To Computational Chemistry written by Frank Jensen 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 2016-11-28 with Science categories.
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Quantum Computational Chemistry Methods For Early Stage Quantum Computers
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Author : Yordan Yordanov
language : en
Publisher:
Release Date : 2021
Quantum Computational Chemistry Methods For Early Stage Quantum Computers written by Yordan Yordanov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with categories.
Essentials Of Computational Chemistry
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Author : Christopher J. Cramer
language : en
Publisher: John Wiley & Sons
Release Date : 2004-10-29
Essentials Of Computational Chemistry written by Christopher J. Cramer 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 2004-10-29 with Science categories.
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Basis Sets In Computational Chemistry
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Author : Eva Perlt
language : en
Publisher: Springer Nature
Release Date : 2021-05-06
Basis Sets In Computational Chemistry written by Eva Perlt and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-06 with Science categories.
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Computational Chemistry
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Author : Philippe G. Ciarlet
language : en
Publisher: Gulf Professional Publishing
Release Date : 1990
Computational Chemistry written by Philippe G. Ciarlet and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Mathematics categories.
Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.
Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 1997
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of,biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies.
Computational Quantum Chemistry
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Author : Joseph J. W. McDouall
language : en
Publisher: Royal Society of Chemistry
Release Date : 2013
Computational Quantum Chemistry written by Joseph J. W. McDouall and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Science categories.
Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the conventional chemistry education. This professional reference book provides a comprehensive guide to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book. Professor McDouall has more than 20 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
Handbook Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-14
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 2012-01-14 with Computers categories.
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.