Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.

ABSTRACT: Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several advantages of this approach are key to catalysis: (i) automation allows one to consider orders of magnitude more structures in a systematic and open-ended fashion than what would be accessible by manual inspection. Eventually, full resolution in terms of structural varieties and conformations as well as with respect to the type and number of potentially important elementary reaction steps (including decomposition reactions that determine turnover numbers) may be achieved. (ii) Fast electronic structure methods with uncertainty quantification warrant high efficiency and reliability in order to not on

SUBMITTER: Steiner M 

PROVIDER: S-EPMC8816766 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature