Article

autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

2020-08-12

Abstract excerpt

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, inclu...

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Literature Corpus work: c8cf696b-bcae-52bf-99df-67af7ca3ac99
DOI: 10.26434/chemrxiv.12786473.v1

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