Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 14(22), p. 7169-7192, 2020
DOI: 10.1039/c9cp06869d
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Automated exploration of the low-energy chemical space with fast quantum chemical methods
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Abstract
We propose and discuss an efficient scheme for the in silico sampling for parts of the molecular low-energy chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm.