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Principles and Applications of Density Functional Theory in Inorganic Chemistry II: Structure and Bonding, cartea 113

Editat de N. Kaltsoyannis, J.E. McGrady
en Limba Engleză Hardback – 14 sep 2004
It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.
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Specificații

ISBN-13: 9783540218616
ISBN-10: 3540218610
Pagini: 256
Ilustrații: X, 244 p.
Dimensiuni: 155 x 235 x 19 mm
Greutate: 0.54 kg
Ediția:2004
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Structure and Bonding

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Professional/practitioner

Cuprins

Agostic Interactions from a Computational Perspective: One Name, many Interpretations.- Computational Bioinorganic Chemistry.- Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods.- Computing the Properties of Materials from First Principles with SIESTA.- The Performance of Hybrid Density Functionals in Solid State Chemistry.- Author Index 101–113.

Caracteristici

Presents critical reviews of the present position and future trends in modern chemical research concerned with chemical structure and bonding Short and concise reports, each written by the world's renowned experts Still valid and useful after 5 or 10 years More information as well as the electronic version of the whole content available at: http://www.springerlink.com/openurl.asp?genre=journal&eissn=1616-8550