# An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

> Research article (Journal of Computational Chemistry, 2021) · cited 18× · AI/ML

**Wikidata**: [openalex:W3204981687](https://www.wikidata.org/wiki/openalex:W3204981687)  
**Source**: https://4ort.xyz/entity/an-automatized-workflow-from-molecular-dynamic-simulation-to-quantum-chemical-methods-to-identify-elementary-reactions-a