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Project

Theoretical Extensions and Chemical Characterization of Maximum Probability Domains.

Lewis structures play a key role in the description of chemical reactivity. However, quantum mechanics does not know such concepts. Maximum Probability Domains provide chemical insight into quantum chemical descriptions by revealing domains in which the probability of finding two and only two electrons is maximal. In this project we take important steps towards increasing the applicability of MPDs.

Date:1 Oct 2019 →  Today
Keywords:Quantum chemistry, Chemical Bond, Maximum Probability Domains, Chemical Descriptor
Disciplines:Quantum chemistry