By
Roman Nalewajski, Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Description
As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to
its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information
"distance" (similarity) and independence.
Information Theory of Molecular Systems applies standard IT to classical problems
in the theory of electronic structure and chemical reactivity.
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.
Audience:
Graduate students and researchers in chemical physics interested in new concepts regarding the theory of electronic structure and chemical reactivity.
