The DV-X? Molecular-Orbital Calculation Method, Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawa

Автор: Sapse, Anne-Marie
Название: Molecular Orbital Calculations for Biological Systems (Hardback)
ISBN: 0195098730 ISBN-13(EAN): 9780195098730
Издательство: Oxford Academ
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Цена: 73920.00 T
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Описание: This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.

Название: Molecular Orbitals and Organic Chemical Reactions
ISBN: 0470746599 ISBN-13(EAN): 9780470746592
Издательство: Wiley
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Цена: 46410.00 T
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Описание: Winner of the PROSE Award for Chemistry & Physics 2010 Acknowledging the very best in professional and scholarly publishing, the annual PROSE Awards recognise publishers` and authors` commitment to pioneering works of research and for contributing to the conception, production, and design of landmark works in their fields.

Автор: Chipot C., Pohorille Andrew
Название: Free Energy Calculations / Theory and Applications in Chemistry and Biology
ISBN: 3540384472 ISBN-13(EAN): 9783540384472
Издательство: Springer
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Цена: 214280.00 T
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Описание: This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems.

Автор: Anne-Marie Sapse
Название: Molecular Orbital Calculations for Amino Acids and Peptides
ISBN: 1461271096 ISBN-13(EAN): 9781461271093
Издательство: Springer
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Цена: 87070.00 T
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Описание: This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.

Автор: Vladimir A. Babkin, Gennady Efremovich Zaikov, A.
Название: Quantum-Chemical Calculation of Unique Molecular Systems vol.1
ISBN: 1926895754 ISBN-13(EAN): 9781926895758
Издательство: Taylor&Francis
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Цена: 285830.00 T
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Описание:

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations--the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

Автор: Gerald Segal
Название: Semiempirical Methods of Electronic Structure Calculation
ISBN: 1468425587 ISBN-13(EAN): 9781468425581
Издательство: Springer
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Цена: 87070.00 T
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Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

Автор: Fleming, Ian
Название: Molecular orbitals and organic chemical reactions
ISBN: 0470746580 ISBN-13(EAN): 9780470746585
Издательство: Wiley
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Цена: 131950.00 T
Наличие на складе: Поставка под заказ.
Описание: Winner of the PROSE Award for Chemistry & Physics 2010 Acknowledging the very best in professional and scholarlypublishing, the annual PROSE Awards recognise publishers` andauthors` commitment to pioneering works of research and forcontributing to the conception, production, and design of landmarkworks in their fields.

Автор: Stein
Название: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations
ISBN: 3658148292 ISBN-13(EAN): 9783658148294
Издательство: Springer
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Цена: 60940.00 T
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Описание: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.