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Author : William Graham Richards
Publisher :
ISBN 13 :
Total Pages : 232 pages
Book Rating : 4.3/5 (91 download)
Download or read book A Bibliography of Ab Initio Molecular Wave Functions written by William Graham Richards and published by . This book was released on 1971 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : William Graham Richards
Publisher :
ISBN 13 : 9780198553564
Total Pages : 380 pages
Book Rating : 4.5/5 (535 download)
Download or read book Bibliography of Ab Initio Molecular Wave Functions written by William Graham Richards and published by . This book was released on 1974 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author : R N Dixon
Publisher : Royal Society of Chemistry
ISBN 13 : 1847557139
Total Pages : 224 pages
Book Rating : 4.8/5 (475 download)
Download or read book Theoretical Chemistry written by R N Dixon and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Author : Richard Newland Dixon
Publisher : Royal Society of Chemistry
ISBN 13 : 085186774X
Total Pages : 150 pages
Book Rating : 4.8/5 (518 download)
Download or read book Theoretical Chemistry Volume 3 written by Richard Newland Dixon and published by Royal Society of Chemistry. This book was released on 1974 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt: This product is not available separately, it is only sold as part of a set. There are 750 products in the set and these are all sold as one entity.
Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 484 pages
Book Rating : 4.4/5 (861 download)
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author : Erich Weigold
Publisher : American Institute of Physics
ISBN 13 :
Total Pages : 368 pages
Book Rating : 4.:/5 (41 download)
Download or read book Momentum Wave Functions 1982 written by Erich Weigold and published by American Institute of Physics. This book was released on 1982 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Walter F. Huebner
Publisher : Springer Science & Business Media
ISBN 13 : 1461487978
Total Pages : 582 pages
Book Rating : 4.4/5 (614 download)
Download or read book Opacity written by Walter F. Huebner and published by Springer Science & Business Media. This book was released on 2014-01-02 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers all aspects of opacity and equations of state for gases, plasmas, and dust. The discussion emphasizes the continuous transformation of the equilibrium compositions of these phases as a function of temperature and density.
Author :
Publisher : Academic Press
ISBN 13 : 0080582370
Total Pages : 338 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1981-02-23 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.4/5 (714 download)
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Author : Walter Hack
Publisher : Springer Science & Business Media
ISBN 13 : 3662063336
Total Pages : 292 pages
Book Rating : 4.6/5 (62 download)
Download or read book N Nitrogen written by Walter Hack and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Nitrogen" Suppt. Vol. B 1 describes the compounds of nitrogen with noble gases and, in the major part, binary compounds composed of one nitrogen atom and hydrogen. Nitrogen hydrogen compounds with two and more nitrogen atoms are covered in "Nitrogen" Suppt. Vol. 82. There is some information on various nitrogen-noble gas species, to a large extent because of the interest in their bonding behavior. Experimental data have been obtained chiefly for some singly charged cations, particularly those formed by argon Like ArN + and ArNi. The existence of others has only been established by mass spectrometry. The binary compounds of nitrogen and hydrogen comprise NH, NH , NH , NH , the corre 2 4 5 sponding ions, and some adducts. NH and NH1 are not treated. The predominant part 3 of the volume covers the description of the molecules NH and NH . 8oth species are present 2 in photolytic processes in the atmosphere. They play an essential role in combustion systems regardless of whether the nitrogen stems from the nitrogen-containing fuel or from the air. Thus, much work has been devoted to the understanding of the nitrogen chemistry in combustion and in the atmosphere. The production and detection methods as weiL as the reactions have been comprehensively described. ln addition detailed information is given on the spectral behavior, the knowledge of which is important for detecting the mole cules and for studying their kinetics.
Author : R F Barrow
Publisher : Royal Society of Chemistry
ISBN 13 : 184755671X
Total Pages : 290 pages
Book Rating : 4.8/5 (475 download)
Download or read book Molecular Spectroscopy written by R F Barrow and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Author :
Publisher : Royal Society of Chemistry
ISBN 13 : 0851865364
Total Pages : 290 pages
Book Rating : 4.8/5 (518 download)
Download or read book Molecular Spectroscopy Volume 4 written by and published by Royal Society of Chemistry. This book was released on 1973 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher : Springer Science & Business Media
ISBN 13 : 3662103176
Total Pages : 333 pages
Book Rating : 4.6/5 (621 download)
Download or read book Be Beryllium written by and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Robert S. Mulliken
Publisher : Elsevier
ISBN 13 : 0323149944
Total Pages : 448 pages
Book Rating : 4.3/5 (231 download)
Download or read book Polyatomic Molecules written by Robert S. Mulliken and published by Elsevier. This book was released on 2012-12-02 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.
Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1475708874
Total Pages : 476 pages
Book Rating : 4.4/5 (757 download)
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 :
Total Pages : 578 pages
Book Rating : 4./5 ( download)
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2010-01-29 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.
