Information Entropy in Chemistry: An Overview |
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| Authors: | Denis Sh Sabirov Igor S Shepelevich |
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| Institution: | 1.Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia;2.Bashkir State University, Bulletin of Bashkir University, 450076 Ufa, Russia |
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| Abstract: | Basic applications of the information entropy concept to chemical objects are reviewed. These applications deal with quantifying chemical and electronic structures of molecules, signal processing, structural studies on crystals, and molecular ensembles. Recent advances in the mentioned areas make information entropy a central concept in interdisciplinary studies on digitalizing chemical reactions, chemico-information synthesis, crystal engineering, as well as digitally rethinking basic notions of structural chemistry in terms of informatics. |
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| Keywords: | information entropy chemical structure electronic structure molecular complexity molecular ensemble |
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