5 papers · 1 filter
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…
Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
Kai Töpfer, Jingchun Wang, Shimoni Patel +1
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a clust…
Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
Kai Töpfer, Eric Boittier, Michael Devereux +3
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN, K and acetamide is imp…
: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly
With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in p…
Molecular Simulation for Atmospheric Reaction Exploration and Discovery: Non-Equilibrium Dynamics, Roaming and Glycolaldehyde Formation Following Photo-Induced Decomposition of syn-Acetaldehyde Oxide
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
The decomposition and chemical dynamics for vibrationally excited syn-CHCHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a n…