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

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...

ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

Exploration of the chemical reaction space of chemical transformations in multicomponent mixtures is one of the main challenges in contemporary computational chemistry. To remove expert bias from mechanistic studies and to discover new chemistries, an automated graph-theoretical methodology is proposed, which puts forward a network formalism...