Automated exploration of the low-energy chemical space with fast quantum chemical methods
2020Published
2.3KCitations
0References
journal articleType
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.
Journal: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry (RSC)
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