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Principles and Applications of Density Functional Theory in Inorganic Chemistry II

  • Book
  • © 2004

Overview

Authors:
  1. N. Kaltsoyannis
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  2. J.E. McGrady
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  • 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

Part of the book series: Structure and Bonding (STRUCTURE, volume 113)

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Table of contents (5 chapters)

  1. Front Matter

    Pages i-x
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  2. Agostic Interactions from a Computational Perspective: One Name, Many Interpretations

    • Eric Clot, Odile Eisenstein
    Pages 1-36

  3. Recent Developments in Computational Bioinorganic Chemistry

    • Robert J. Deeth
    Pages 37-70

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

    • Eliseo Ruiz
    Pages 71-102

  5. Computing the Properties of Materials from First Principles with SIESTA

    • Daniel Sánchez-Portal, Pablo Ordejón, Enric Canadell
    Pages 103-170

  6. The Performance of Hybrid Density Functionals in Solid State Chemistry

    • Furio Corà, Maria Alfredsson, Giuseppe Mallia, Derek S. Middlemiss, William C. Mackrodt, Roberto Dovesi et al.
    Pages 171-232

  7. Back Matter

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Keywords

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.

Bibliographic Information

  • Book Title: Principles and Applications of Density Functional Theory in Inorganic Chemistry II

  • Authors: N. Kaltsoyannis, J.E. McGrady

  • Series Title: Structure and Bonding

  • DOI: https://doi.org/10.1007/b12226

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 2004

  • Hardcover ISBN: 978-3-540-21861-6Published: 14 September 2004

  • Softcover ISBN: 978-3-642-06007-6Published: 01 December 2010

  • eBook ISBN: 978-3-540-40966-3Published: 19 August 2004

  • Series ISSN: 0081-5993

  • Series E-ISSN: 1616-8550

  • Edition Number: 1

  • Number of Pages: X, 244

  • Topics: Inorganic Chemistry, Theoretical and Computational Chemistry, Physical Chemistry

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