The aerobic oxidation of alkenes to carbonyls is an important and challenging
transformation in synthesis. Recently, a new P450-based enzyme (aMOx) has been evolved …

We report a computational approach to evaluate the reaction mechanisms of glycosylation
using ab initio molecular dynamics (AIMD) simulations in explicit solvent. The reaction …

This review examines some of the notable advances and trends that have shaped the field
of computational elucidation of organic reaction mechanisms over the last 10–15 years. It …

Additions of acids to 1, 3-dienes are conventionally understood as involving discrete
intermediates that undergo an ordinary competition between subsequent pathways to form …

Through the lens of organocatalysis and phase transfer catalysis, we will examine the key
components to calculate or predict catalysis-performance metrics, such as turnover …

The deprotonative metalation of organic molecules has become a convenient route to
prepare functionalised aromatic substrates. Amongst the different metallating reagents …

Selectivity in organic chemistry is generally presumed to arise from energy differences
between competing selectivity-determining transition states. However, in cases where static …

The understanding of selectivity in reactions exhibiting nonstatistical dynamics is impeded
by the limitations of trajectory studies with regard to nuclear quantum effects, especially …

Direct trajectory calculations have become increasingly popular in recent computational
chemistry investigations. However, the exorbitant computational cost of ab initio trajectory …

Construction of C–C bonds at the α-carbon is a challenging but synthetically indispensable
approach to α-branched carbonyl motifs that are widely represented among drugs, natural …