- Print ISBN 9780444519665
- Electronic ISBN 9780080459745
The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence.
Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.