Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The design of molecular catalysts typically involves reconciling multiple conflicting property
requirements, largely relying on human intuition and local structural searches. However, the …

Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …

Although machine learning bears enormous potential to accelerate developments in
homogeneous catalysis, the frequent need for extensive experimental data can be a …

The rapid increase of CO2 content in the atmosphere has caused serious environmental
concern. To effectively alleviate the issue, it is of great significance to use electrocatalytic …

Atmospheric concentrations of CO 2 must be lowered to mitigate climate change and rising
global temperatures. CO 2 utilization is the most promising approach for the sustainable …

Calculating reaction energy profiles to aid in mechanistic elucidation has long been the
domain of the expert computational chemist. Here, we introduce autodE (https://github …

Hundreds of catalytic methods are developed each year to meet the demand for high-purity
chiral compounds. The computational design of enantioselective organocatalysts remains a …

We report the transition metal quantum mechanics (tmQM) data set, which contains the
geometries and properties of a large transition metal–organic compound space. tmQM …