3 papers
physics.chem-ph2026
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
Nicholas I. Hausman, Joseph Kelly, Michael S. Chen +5
Two-dimensional electronic spectroscopy (2DES) offers unique insights into the coupling between electronic and nuclear motion and dynamics, making it a key technique in diverse fie…
physics.chem-ph2025
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…
physics.chem-ph2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use…