Structure and Bonding

Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Editors: Kaltsoyannis, N., McGrady, J.E. (Eds.)

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About this book

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.

Table of contents (5 chapters)

  • Agostic Interactions from a Computational Perspective: One Name, Many Interpretations

    Clot, Eric (et al.)

    Pages 1-36

  • Recent Developments in Computational Bioinorganic Chemistry

    Deeth, Robert J.

    Pages 37-70

  • Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

    Ruiz, Eliseo

    Pages 71-102

  • Computing the Properties of Materials from First Principles with SIESTA

    Sánchez-Portal, Daniel (et al.)

    Pages 103-170

  • The Performance of Hybrid Density Functionals in Solid State Chemistry

    Corà, Furio (et al.)

    Pages 171-232

Buy this book

eBook $339.00
price for USA (gross)
  • ISBN 978-3-540-40966-3
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $429.00
price for USA
  • ISBN 978-3-540-21861-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $429.00
price for USA
  • ISBN 978-3-642-06007-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Principles and Applications of Density Functional Theory in Inorganic Chemistry II
Editors
  • N. Kaltsoyannis
  • J.E. McGrady
Series Title
Structure and Bonding
Series Volume
113
Copyright
2004
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-540-40966-3
DOI
10.1007/b12226
Hardcover ISBN
978-3-540-21861-6
Softcover ISBN
978-3-642-06007-6
Series ISSN
0081-5993
Edition Number
1
Number of Pages
X, 244
Topics