Semiempirical Methods of Electronic Structure Calculation, Gerald Segal
Автор: Anne-Marie Sapse Название: Molecular Orbital Calculations for Amino Acids and Peptides ISBN: 1461271096 ISBN-13(EAN): 9781461271093 Издательство: Springer Рейтинг: Цена: 87070.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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: Chipot C., Pohorille Andrew Название: Free Energy Calculations / Theory and Applications in Chemistry and Biology ISBN: 3540384472 ISBN-13(EAN): 9783540384472 Издательство: Springer Рейтинг: Цена: 214280.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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: 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 Рейтинг: Цена: 285830.00 T Наличие на складе: Невозможна поставка. 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: Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawa Название: The DV-X? Molecular-Orbital Calculation Method ISBN: 3319111841 ISBN-13(EAN): 9783319111841 Издательство: Springer Рейтинг: Цена: 121890.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This multi-author contributed volume contains chapters featuring the development of the DV-XГЋВ± method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies.
Автор: Feng Long Gu; Yuriko Aoki; Michael Springborg; Ber Название: Calculations on nonlinear optical properties for large systems ISBN: 3319110675 ISBN-13(EAN): 9783319110677 Издательство: Springer Рейтинг: Цена: 51230.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.
Автор: Stein Название: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations ISBN: 3658148292 ISBN-13(EAN): 9783658148294 Издательство: Springer Рейтинг: Цена: 60940.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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.
Автор: Sapse, Anne-Marie Название: Molecular Orbital Calculations for Biological Systems (Hardback) ISBN: 0195098730 ISBN-13(EAN): 9780195098730 Издательство: Oxford Academ Рейтинг: Цена: 73920.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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.
Introduction.- Growth mechanism of silicon nanowires.- Stability of silicon nanostructures.- Novel electronic properties of silicon nanostructures.- Summary and remarks.
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