In the past two decades, machine learning potentials (MLPs) have driven significant
developments in chemical, biological, and material sciences. The construction and training …

This review article describes the evolution of Woodward's mechanistic thinking, beginning in
the late 1930s and early 1940s with his proposal of a charge‐transfer mechanism for the …

Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical
organic chemistry, and for many reactions, doing so involves comparing competing …

Dynamic effects are an important determinant of chemical reactivity and selectivity, but the
deliberate manipulation of atomic motions during a chemical transformation is not …

Many organic reactions are characterized by a complex mechanism with a variety of
transition states and intermediates of different chemical natures. Their correct and accurate …

Force can induce remarkable non-destructive transformations along a polymer, but we have
a limited understanding of the energy transduction and product distribution in tandem …

The pericyclases are a growing superfamily of enzymes that catalyze pericyclic reactions.
We report a pericyclase IccD catalyzing an inverse-electron demand Diels–Alder (IEDDA) …

Chemical reactions usually proceed through a radical, concerted or ionic mechanism;
transformations in which all three mechanisms occur are rare. In polymer …

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 …

Modeling dynamical effects in chemical reactions typically requires ab initio molecular
dynamics (AIMD) simulations due to the breakdown of transition state theory (TST). Reactive …