Markus Meuwly

Observing Phase Space Evolution During Unimolecular Decay

Abhirami Vijayakumar, Raidel Martin Barrios, Meenu Upadhyay +4

Direct time-resolved observation of large amplitude dynamics during ground state statistical unimolecular decay remains an experimental challenge. Here, an experimental Time-Resolv…

Site-Specific Vibrational Dynamics to Probe Local and Global Protein Motions

Sena Aydin, Markus Meuwly

Vibrational spectroscopic probes can provide site-specific information on protein structure and dynamics. In this work, the possibility to relate protein motion with the vibrationa…

Explicit, Machine-Learned Two-Body Potentials for Molecular Simulations

Kham Lek Chaton, Eric D. Boittier, Mike Devereux +1

A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The Ph…

Towards Quantitative Reaction Dynamics of O3

Raidel Martin-Barrios, Abhirami Vijayakumar, Jingchun Wang +1

The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface repres…

Efficient, Equivariant Predictions of Distributed Charge Models

Eric D. Boittier, Markus Meuwly

A machine learning (ML) based equivariant neural network for constructing distributed charge models (DCMs) of arbitrary resolution, DCM-net, is presented. DCMs efficiently and accu…

A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow

Abhirami Vijayakumar, Raidel Martin-Barrios, Markus Meuwly

A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here,…

Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments

Cangtao Yin, Meenu Upadhyay, Markus Meuwly

The dynamics and spectroscopy of the small (H $_{2}$ COO) and large (CH $_{3}$ CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW)…

Design, Assessment, and Application of Machine Learning Potential Energy Surfaces

Valerii Andreichev, Sena Aydin, Kai Töpfer +2

Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in…

Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations

JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7

Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…

Reaction Dynamics for the [NNO] System from State-Resolved and Coarse-Grained Models

Juan Carlos San Vicente Veliz, Sung Min Jo, Jingchun Wang +2

The dynamics for the NO( $X^{2} Π$ ) + N( $^{4}$ S) $\leftrightarrow$ N $_{2} (X^{1} Σ_{g}^{+}$ ) + O( $^{3}$ P) reaction was followed in the $^{3}$ A' electronic state using state-to-state (STS) a…

High-Energy Reaction Dynamics of O $_{3}$

JingChun Wang, Juan Carlos San Vicente Veliz, Meenu Upadhyay +1

The high-temperature atom exchange and dissociation reaction dynamics of the O( $^{3}$ P) + O $_{2} (^{3} Σ_{g}^{-})$ system are investigated based on a new reproducing kernel-based representa…

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…

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…

physics.chem-ph2024★ 1 cited

Diffusion and Spectroscopy of H $_{2}$ in Myoglobin

Jiri Käser, Kai Töpfer, Markus Meuwly

The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H $_{2}$ ) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically…

Energy Relaxation of N $_{2}$ O in Gaseous, Supercritical and Liquid Xenon and SF $_{6}$

Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler +1

Rotational and vibrational energy relaxation (RER and VER) of N $_{2}$ O embedded in xenon and SF $_{6}$ environments ranging from the gas phase to the liquid, including the supercritical…

physics.chem-ph2024★ 10 cited

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…

physics.chem-ph2024★ 3 cited

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 $_{3}$

JingChun Wang, Juan Carlos San Vicente Veliz, Markus Meuwly

The atom-exchange and atomization dissociation dynamics for the N( $^{4}$ S) + N $_{2} (^{1} Σ_{g}^{+})$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global p…

CO $_{2}$ and NO $_{2}$ 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…