HIGHLIGHTS
- who: Leopold Talirz and colleagues from the Vladimir-Prelog-Weg, Zurich, Switzerland u00a7Technical University of Munich, TUM School of Natural Sciences, Department of have published the article: High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation, in the Journal: (JOURNAL)
- what: The authors demonstrate key advantages of the AutoRXN workflow, namely (i) carrying out a huge number of comparatively cheap quantum chemical calculations for explorative purposes, (ii) refinement of the results obtained by a vast number of expensive correlated ab initio calculations, and_(iii) automated collection and evaluation of . . .
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