Chemical Bonding: From Plane Waves via Atomic Orbitals, Richard Dronskowski
Автор: Fleming, Ian Название: Molecular orbitals and organic chemical reactions ISBN: 0470746580 ISBN-13(EAN): 9780470746585 Издательство: Wiley Рейтинг: Цена: 19792.00 р. 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.
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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater`s shielding concept.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: Weinhold Название: Discovering Chemistry With Natural Bond Orbitals ISBN: 1118119967 ISBN-13(EAN): 9781118119969 Издательство: Wiley Рейтинг: Цена: 12347.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties.
Название: The Fragment Molecular Orbital Method ISBN: 0367385627 ISBN-13(EAN): 9780367385620 Издательство: Taylor&Francis Рейтинг: Цена: 8420.00 р. Наличие на складе: Поставка под заказ.
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.
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: 22968.00 р. 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: McCaw Charles S. Название: Orbitals ISBN: 1783264136 ISBN-13(EAN): 9781783264131 Издательство: World Scientific Publishing Рейтинг: Цена: 13622.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
"This clearly written and elegantly presented short textbook will meet essential needs in diverse undergraduate Chemistry courses, covering orbitals in simple hydrogen - like atoms, multi-electron atoms and in molecules in a mathematically rigorous yet simultaneously physically insightful manner. I will certainly recommend the text to my undergraduates. In excess of 100 problems with full worked answers at all levels are provided and will certainly become a major teaching resource."
Richard G Compton Tutor in Chemistry St John's College Oxford University, UK
This book 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.
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 the results are obtained from initial postulates without the need for sophisticated mathematics.
Автор: A. Davison; M. J. S. Dewar; K. Hafner; E. Heilbron Название: Molecular Orbitals ISBN: 3540055045 ISBN-13(EAN): 9783540055044 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
ООО "Логосфера " Тел:+7(495) 980-12-10 www.logobook.ru
