Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.

ABSTRACT: Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical reaction mechanisms based on the first-principles of quantum mechanics. It is intended to facilitate reaction network explorations for diverse chemical problems with a wide range of goals such as mechanism elucidation, reaction path optimization, retrosynthetic path validation, reagent design, and microkinetic modeling. The stringent first-principles basis of all algorithms in our framework is key for the general applicability that avoids any restrictions to specific chemical systems. Such an agile framework requires multiple specialized software components

SUBMITTER: Unsleber JP 

PROVIDER: S-EPMC11516015 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature