Principles and Applications of Density Functional Theory in Inorganic Chemistry I, Nik Kaltsoyanis; John E. McGrady

Автор: Wolfram Koch
Название: A Chemist`s Guide to Density Functional Theory, 2nd Edition
ISBN: 3527303723 ISBN-13(EAN): 9783527303724
Издательство: Wiley
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Цена: 86590.00 T
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Описание: Many use Density Functional Theory (DFT) programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strength and weaknesses of this approach. This text is designed to bridge the gap and to guide the non-expert user.

Автор: Jan K. Labanowski; Jan W. Andzelm
Название: Density Functional Methods in Chemistry
ISBN: 1461278090 ISBN-13(EAN): 9781461278092
Издательство: Springer
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Цена: 95770.00 T
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Описание: Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. However, DF`s greatest advantage is that it can be applied to much larger systems than those approachable by tradition- al ab initio methods, especially when compared with correlated ab initio methods.

Автор: N. Kaltsoyannis; J.E. McGrady
Название: Principles and Applications of Density Functional Theory in Inorganic Chemistry II
ISBN: 3642060072 ISBN-13(EAN): 9783642060076
Издательство: Springer
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Цена: 353110.00 T
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Описание: with contributions by numerous experts

Автор: Mihai V. Putz; D. Michael P. Mingos
Название: Applications of Density Functional Theory to Chemical Reactivity
ISBN: 3642441769 ISBN-13(EAN): 9783642441769
Издательство: Springer
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Цена: 200260.00 T
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Описание: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.

Автор: Mihai V. Putz; D Michael P Mingos
Название: Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
ISBN: 3642430996 ISBN-13(EAN): 9783642430992
Издательство: Springer
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Цена: 217670.00 T
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Описание: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.

Автор: Takao Tsuneda
Название: Density Functional Theory in Quantum Chemistry
ISBN: 443156344X ISBN-13(EAN): 9784431563440
Издательство: Springer
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Цена: 87060.00 T
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Описание: This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

Автор: Takao Tsuneda
Название: Density Functional Theory in Quantum Chemistry
ISBN: 4431548246 ISBN-13(EAN): 9784431548249
Издательство: Springer
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Цена: 104480.00 T
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Описание: This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

Автор: Daniel Joubert
Название: Density Functionals: Theory and Applications
ISBN: 3540639373 ISBN-13(EAN): 9783540639374
Издательство: Springer
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Цена: 65290.00 T
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Описание: Largely written in review style, it will also serve as an excellent overview of recent developments.Nonrelativistic and relativistic approaches are discussed and conventional ground-state as well as polarization density functional and time-dependent density functional formalisms are introduced.

Автор: Daniel Joubert
Название: Density Functionals: Theory and Applications
ISBN: 3642083684 ISBN-13(EAN): 9783642083686
Издательство: Springer
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Цена: 65290.00 T
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Автор: Wesolowski Tomasz A.
Название: Recent Progress in Orbital-Free Density Functional Theory
ISBN: 9814436720 ISBN-13(EAN): 9789814436724
Издательство: World Scientific Publishing
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Цена: 153120.00 T
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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: Eugene S. Kryachko; Eduardo V. Lude?a
Название: Energy Density Functional Theory of Many-Electron Systems
ISBN: 9401073813 ISBN-13(EAN): 9789401073813
Издательство: Springer
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Цена: 391830.00 T
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Автор: D.E. Ellis
Название: Density Functional Theory of Molecules, Clusters, and Solids
ISBN: 9401042187 ISBN-13(EAN): 9789401042185
Издательство: Springer
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Цена: 174150.00 T
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Описание: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.