HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts.

ABSTRACT: A method is introduced for the automated analysis of reactivity exploration for extended in silico databases of transition-metal catalysts. The proposed workflow is designed to tackle two key challenges for bias-free mechanistic explorations on large databases of catalysts: (1) automated exploration of the chemical space around each catalyst with unique structural and chemical features and (2) automated analysis of the resulting large chemical data sets. To address these challenges, we have extended the application of our previously developed ReNeGate method for bias-free reactivity exploration and implemented an automated analysis procedure to identify the classes of reactivity patterns within specific catalyst groups. Our procedure applied to an extended series of representative Mn(I) pi

SUBMITTER: Hashemi A 

PROVIDER: S-EPMC10565810 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature