10 citations · 14 across the 18 of their papers we have counts for
5 papers · 1 filter
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…