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PyOrbb-Automated Analyses of Orbital-Interaction Mechanisms

Yuman Hordijk1, Steven E Beutick1, Xiaobo Sun1,2

  • 1Department of Chemistry and Pharmaceutical Sciences, AIMMS, Vrije Universiteit Amsterdam, Amsterdam, the Netherlands.

Journal of Computational Chemistry
|September 30, 2026
PubMed

Keywords:
activation strain modelautomated analysisbonding mechanismdensity functional calculationsmolecular orbital theoryopen‐source software

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