In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information

Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. C

A collection of selected papers on the Frontier Orbital Theory, with introductory notes. It provides the basic concept and formulation of the theory, and the ph

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to stru