10 citations · 14 across the 18 of their papers we have counts for
9 papers · 1 filter
Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes
Kham Lek Chaton, Markus Meuwly
The effect of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X-Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl-PhOH). I…
Diffusion and Spectroscopy of H in Myoglobin
Jiri Käser, Kai Töpfer, Markus Meuwly
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically…
Energy Relaxation of NO in Gaseous, Supercritical and Liquid Xenon and SF
Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler +1
Rotational and vibrational energy relaxation (RER and VER) of NO embedded in xenon and SF environments ranging from the gas phase to the liquid, including the supercritical…
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…
Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
Eric Boittier, Kai Töpfer, Mike Devereux +1
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose posi…
SCN as a Local Probe of Protein Structural Dynamics
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer +1
The dynamics of lysozyme is probed by attaching -SCN to all alanine-residues. The 1-dimensional infrared spectra exhibit frequency shifts in the position of the maximum absorption…
High-Energy Reaction Dynamics of N
JingChun Wang, Juan Carlos San Vicente Veliz, Markus Meuwly
The atom-exchange and atomization dissociation dynamics for the N(S) + N reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global p…
CO and NO Formation on Amorphous Solid Water
Meenu Upadhyay, Markus Meuwly
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitativ…
OH-Formation Following Vibrationally Induced Reaction Dynamics of HCOO
Kaisheng Song, Meenu Upadhyay, Markus Meuwly
The reaction dynamics of HCOO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surf…