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physics.chem-ph2026
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization
Kai Töpfer, Gianmarco Lazzeri, Vittoria Ossanna +4
The thermal cis-trans isomerization around the C=C double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bendin…
physics.chem-ph2023
Thermal Isomerization Rates in Retinal Analogues using Ab-Initio Molecular Dynamics
Simon Ghysbrecht, Bettina G. Keller
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theo…
physics.chem-ph2023
Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
Simon Ghysbrecht, Luca Donati, Bettina G. Keller
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transit…