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.
-Provides powerful tools for tackling both classical and new
problems in the theory of the molecular electronic structure and
chemical reactivity
-Introduces basic concepts of the modern electronic
structure/reactivity theory based upon the Density Functional
Theory (DFT)
-Outlines main ideas and techniques of Information Theory
General
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