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- W3200540612 abstract "Calculating reaction profiles to aid in mechanistic elucidation has long been the domain of the expert computational chemist. We introduce autodE, an open-source tool capable of locating transition states and minima and delivering a full reaction energy profile with minimal human effort (https://github.com/duartegroup/autodE). autodE is broadly applicable to study organic and organometallic reaction classes, including addition, substitution, elimination, migratory insertion, oxidative addition and reductive elimination; it accounts for conformational sampling of both minima and TSs, and is compatible with many electronic structure packages. The general applicability of autodE is demonstrated in complex multi-step reactions, including metal-catalyzed cobalt- and rhodium-catalyzed hydroformylation, and an Ireland-Claisen rearrangement." @default.
- W3200540612 created "2021-09-27" @default.
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- W3200540612 date "2020-08-12" @default.
- W3200540612 modified "2023-09-24" @default.
- W3200540612 title "autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions" @default.
- W3200540612 doi "https://doi.org/10.26434/chemrxiv.12786473.v1" @default.
- W3200540612 hasPublicationYear "2020" @default.
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