Conspectus Exploring the enormous chemical space through an expedient building-up of
molecular diversity is an important goal of organic chemistry. The development of synthetic …

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 …

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 …

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

A special type of C–H functionalization can be achieved through C–H insertion combined
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …

Characterizing the free energy landscape of water ionization has been a great challenge
due to the limitations from expensive ab initio calculations and strong rare-event features …

Chemical reactions are in virtually all cases understood and explained on the basis of
depicting the molecular potential energy landscape, ie, the change in atomic positions vs the …

An ambimodal transition state (TS) that leads to formation of four different pericyclic reaction
products ([4+ 6]-,[2+ 8]-,[8+ 2]-, and [6+ 4]-cycloadducts) without any intervening minima has …

The merging of photoredox and nickel catalysis has revolutionized the field of C–C cross‐
coupling. However, in comparison to the development of synthetic methods, detailed …