Solvent effects influence all stages of the chemical processes, modulating the stability of
intermediates and transition states, as well as altering reaction rates and product ratios …

This article reviews prior work studying reaction kinetics in solution, with the goal of using
this information to improve detailed kinetic modeling in the solvent phase. Both experimental …

An overview of computational methods to describe high-dimensional potential energy
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …

Often, chemical reactions are markedly accelerated in microdroplets compared with the
corresponding bulk phase. While identifying the precise causative factors remains …

Nanoconfined aqueous environments and the recent advent of accelerated chemistry in
microdroplets are increasingly being investigated for catalysis. The mechanisms underlying …

Quantum mechanics/molecular mechanics (QM/MM) hybrid technique is emerging as a
reliable computational method to investigate and characterize chemical reactions occurring …

The timescale involved in chemical reactions is quite often beyond that of normal molecular
dynamics simulations. Here, we combine metadynamics with selective integrated tempering …

Tryptophan 7-halogenase catalyzes chlorination of free tryptophan to 7-chlorotryptophan,
which is the first step in the antibiotic pyrrolnitrin biosynthesis. Many biologically and …

The Diels-Alder reaction between 2, 3-dibromo-1, 3-butadiene and maleic anhydride has
been studied by means of multisurface adiabatic reactive molecular dynamics and the …

Conformational dynamics can define the function of organocatalysts. While the accepted
mechanism of Schreiner's catalyst features a double hydrogen bond to the substrate that …