29 citations · 29 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2023
Entropy and Energy Profiles of Chemical Reactions
Johannes C. B. Dietschreit, Dennis J. Diestler, Rafael Gómez-Bombarelli
The description of chemical processes at the molecular level is often facilitated by use of reaction coordinates, or collective variables (CVs). The CV measures the progress of the…
physics.chem-ph2022★ 29 cited
From Free-Energy Profiles to Activation Free Energies
Johannes C. B. Dietschreit, Dennis J. Diestler, Andreas Hulm +2
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can…