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 +6
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 spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson +2
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we dev…
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…