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 …

Ligands, especially phosphines and carbenes, can play a key role in modifying and
controlling homogeneous organometallic catalysts, and they often provide a convenient …

Comprehensive computational studies were carried out to explore the mechanisms of
enantioselective Cu/Pd and stereodivergent Cu/Ir dual-catalytic syntheses of α, α …

The classification of silicones in the literature is as broad as their properties and
applications; in this work, we have restricted the discussion to polydimethylsiloxanes …

The development of catalytic methodologies involving the formation of C–C bonds to enable
the generation of cyclic systems constitutes a field of great relevance in synthetic organic …

Computational studies on carboxylate-assisted C–H activation and functionalization at
group 8–10 transition metal centers are reviewed. This Review is organized by metal and …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Efficient catalyst screening necessitates predictive models for adsorption energy, which is a
key descriptor of reactivity. Prevailing methods, notably graph neural networks (GNNs) …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

In silico catalyst design is a grand challenge of chemistry. Traditional computational
approaches have been limited by the need to compute properties for an intractably large …