Principles and Applications of Density Functional Theory in Inorganic Chemistry II

• Corporate Author: SpringerLink (Online service)
• Other Authors: Kaltsoyannis, N. (Editor, http://id.loc.gov/vocabulary/relators/edt), McGrady, J.E (Editor, http://id.loc.gov/vocabulary/relators/edt)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2004.
• Edition: 1st ed. 2004.
• Series: Structure and Bonding, 113
• Subjects: Inorganic chemistry.; Chemistry, Physical and theoretical.; Physical chemistry.; Inorganic Chemistry.; Theoretical and Computational Chemistry.; Physical Chemistry.

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...

Table of Contents:

• 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.