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Author: National Library of Medicine (U.S.)
Publisher:
ISBN:
Category : Medicine
Languages : en
Pages : 1628
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Book Description
First multi-year cumulation covers six years: 1965-70.
Author: National Library of Medicine (U.S.)
Publisher:
ISBN:
Category : Medicine
Languages : en
Pages : 1628
Get Book Here
Book Description
First multi-year cumulation covers six years: 1965-70.
Author:
Publisher:
ISBN:
Category : Nuclear energy
Languages : en
Pages : 680
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Book Description
Author: Petr Carsky
Publisher: Springer Science & Business Media
ISBN: 3642931405
Category : Science
Languages : en
Pages : 256
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Book Description
Until recently quantum chemical ab initio calculations were re stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera ture "approximately eighty calculations, three-fourths of which are for diatomic molecules ••• There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many -center two-electron integrals is very much less than for the diatom ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.
Author: Per-Olov Löwdin
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 964
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Book Description
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0471458813
Category : Science
Languages : en
Pages : 431
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Book Description
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author: A. Pullman
Publisher: Springer Science & Business Media
ISBN: 9401015236
Category : Science
Languages : en
Pages : 352
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Book Description
Bernard PULLMAN During a long period organic chemistry was one of the pre ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser vable properties and thus a better understanding of the fundamen tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me thods into the realm of biochemistry, biophysics, and pharma~olo gy. It so happens that because of the nature of the problems in volved this penetration has taken up a double aspect.
Author: Per-Olov Löwdin
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 582
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Book Description
Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470142227
Category : Science
Languages : en
Pages : 571
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Book Description
This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 110 continues to report recent advances with important, up-to-date chapters contributed by internationally recognized researchers.
Author: Olimpia Lombardi
Publisher: Springer Nature
ISBN: 3030983730
Category : Science
Languages : en
Pages : 256
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Book Description
This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an “in-between” discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical perspectives that this discipline can suggest to philosophers of science. From its origins, quantum chemistry filled a problematic position in the disciplinary space. On the one hand, it is a branch of theoretical chemistry. On the other hand, it appeals essentially to theoretical tools coming from physics. This peculiar position triggered conceptual questions about its own identity. Inside this book, readers will find updated discussions on the foundations and the philosophy of this complex discipline.
Author: Alan P. Marchand
Publisher: Academic Press
ISBN: 1483218651
Category : Science
Languages : en
Pages : 342
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Book Description
Pericyclic Reactions,Volume 35-II covers the theoretical approaches to pericyclic reactions and reviews of pericyclic reactions of reactive intermediates and of particular reaction types. The book discusses some of the experimental approaches used to establish the authenticity of an apparent pericyclic reaction; the transient and observable carbocation rearrangements; and orbital symmetry interactions which are "extra stabilizing or destabilizing. The text then describes the pericyclic reactions of cumulenes; the cheletropic reactions; the applications of frontier molecular orbital theory to pericyclic reactions. A general theoretical model accommodating concerted reaction profiles for forbidden thermal reactions is also encompassed. Chemists and people involved in the study of pericyclic reactions will find the book invaluable.
