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Information Theory of Molecular Systems

Information Theory of Molecular Systems

Roman F. Nalewajski
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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.
年:
2006
出版:
1
出版社:
Elsevier Science
语言:
english
页:
463
ISBN 10:
0444519661
ISBN 13:
9780444519665
文件:
PDF, 33.35 MB
IPFS:
CID , CID Blake2b
english, 2006
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