Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices |
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Authors: | Ramon Carbó-Dorca Emili Besalú |
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Affiliation: | (1) Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalunya, Spain |
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Abstract: | Maxwell-Boltzmann statistics provides the adequate mathematical background allowing to define similarity measures involving molecular energy surfaces and electrostatic potential maps. Boltzmann similarity measures are described and various illustrative examples are used to show the practical viability of the theory. A new molecular similarity index is also presented. Finally, hybrid measures involving Boltzmann and density distributions are defined. |
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