The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …

In recent years, machine learning (ML) methods have become increasingly popular in
computational chemistry. After being trained on appropriate ab initio reference data, these …

We review the recent advances in the investigation of the dynamics of ion–molecule
reactions. During the past decade, the combination of single-collision experiments in …

Chemical reaction dynamics are studied to monitor and understand the concerted motion of
several atoms while they rearrange from reactants to products. When the number of atoms …

The SN2 nucleophilic substitution reaction, X−+ RY→ XR+ Y−, is a paradigm reaction in
organic chemistry. The modern understanding of the SN2 reaction mechanism is based on …

Reaction barriers are a crucial ingredient for first principles based computational retro-
synthesis efforts as well as for comprehensive reactivity assessments throughout chemical …

A comparison of atomistic dynamics between microsolvated and unsolvated reactions can
expose the precise role of solvent molecules and thus provide deep insight into how …

Theoretical investigations on chemical reactions allow us to understand the dynamics of the
possible pathways and identify new unexpected routes. Here, we develop a global …

Carbon chain elongation (CCE) is normally carried out using either chemical catalysts or
bioenzymes. Herein we demonstrate a catalyst-free approach to promote demethylation C …

A range of ion–molecule reactions have been studied in the last years using the crossed-
beam ion imaging technique, from charge transfer and proton transfer to nucleophilic …