Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods, G.H. Wagniere
Автор: Leonhard Grill; Christian Joachim Название: Imaging and Manipulating Molecular Orbitals ISBN: 3662512785 ISBN-13(EAN): 9783662512784 Издательство: Springer Рейтинг: Цена: 139310.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This book summarizes the advances in the field from various groups around the world who use a broad range of experimental techniques: scanning probe microscopy (STM and AFM), field emission microscopy, transmission electron microscopy, attosecond tomography and photoemission spectroscopy.
Автор: Fleming Название: Molecular Orbitals and Organic Chemical Reactions - Student Edition ISBN: 0470746602 ISBN-13(EAN): 9780470746608 Издательство: Wiley Рейтинг: Цена: 130890.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: Winner of the PROSE Award for Chemistry & Physics 2010Acknowledging 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: Fleming, Ian Название: Molecular orbitals and organic chemical reactions ISBN: 0470746580 ISBN-13(EAN): 9780470746585 Издательство: Wiley Рейтинг: 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: McCaw Charles Stuart Название: Orbitals: With Applications in Atomic Spectra (Revised Edition) ISBN: 1786348721 ISBN-13(EAN): 9781786348722 Издательство: World Scientific Publishing Рейтинг: Цена: 95040.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: 'Without being an explicitly philosophical treatise Chas McCaw's book delves into some of the deepest and most difficult aspects of atomic physics and chemistry and its underlying quantum mechanical account … One of the many strengths of the book under review is that it takes a rigorous and unflinching look at the necessary mathematical details. In addition, the author, who is the Head of Science at Winchester College in the UK, provides as many as 107 exercises which are interspersed throughout the main text. The detailed solutions are given at the end of the book, over a sequence of about 50 pages.'
Foundations of Chemistry
Orbitals: With Applications in Atomic Spectra describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no artists' impressions), including three-dimensional plots of angular functions, showing orbital phase, and contour plots of the wavefunctions that result from orbital hybridisation.This revised edition includes new discussion of the origins of the colour of gold and the 'accidental degeneracy' of the hydrogen atom subshells, a new figure, a new exercise and worked solution, as well as several new references. It also contains current and accurate updates to the old edition.Orbitals extends the key fundamental quantum properties to many-electron atoms, linear combinations of atomic orbitals, simple molecules, delocalised systems and atomic spectroscopy. By focusing on simple model systems, use of analogies and avoiding group theory, results are obtained from initial postulates without the need for sophisticated mathematics. The book explains topics from first principles and guides the reader carefully through the necessary mathematics, supplemented by worked solutions to problems.
Автор: Leonhard Grill; Christian Joachim Название: Imaging and Manipulating Molecular Orbitals ISBN: 3642388086 ISBN-13(EAN): 9783642388088 Издательство: Springer Рейтинг: Цена: 174150.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This book summarizes the advances in the field from various groups around the world who use a broad range of experimental techniques: scanning probe microscopy (STM and AFM), field emission microscopy, transmission electron microscopy, attosecond tomography and photoemission spectroscopy.
Автор: A. Davison; M. J. S. Dewar; K. Hafner; E. Heilbron Название: Molecular Orbitals ISBN: 3540055045 ISBN-13(EAN): 9783540055044 Издательство: Springer Рейтинг: Цена: 81050.00 T Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Einar Lindholm; Leif Asbrink Название: Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method ISBN: 3540156593 ISBN-13(EAN): 9783540156598 Издательство: Springer Рейтинг: Цена: 83850.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero- atoms appeared to be difficult. EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater`s shielding concept.
Автор: Gerald Segal Название: Semiempirical Methods of Electronic Structure Calculation ISBN: 1468425587 ISBN-13(EAN): 9781468425581 Издательство: Springer Рейтинг: Цена: 87070.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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: Gerald Segal Название: Semiempirical Methods of Electronic Structure Calculation ISBN: 1468425617 ISBN-13(EAN): 9781468425611 Издательство: Springer Рейтинг: Цена: 46570.00 T Наличие на складе: Есть у поставщика Поставка под заказ. 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: Wesolowski Tomasz A. Название: Recent Progress in Orbital-Free Density Functional Theory ISBN: 9814436720 ISBN-13(EAN): 9789814436724 Издательство: World Scientific Publishing Рейтинг: Цена: 153120.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
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.
Название: The Fragment Molecular Orbital Method ISBN: 0367385627 ISBN-13(EAN): 9780367385620 Издательство: Taylor&Francis Рейтинг: Цена: 56130.00 T Наличие на складе: Нет в наличии. Описание: Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, it can be applied to the study of whole proteins and protein–ligand interactions, and is very effective in calculating the properties of biological systems and molecular clusters. Written by the inventors of the process, this handbook makes FMO accessible to general scientists and demonstrates applications to biochemical studies that emphasize actual simulations. The book includes a CD-ROM with software to assist scientists in performing calculations.
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