3 papers
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-ph2024
Symmetry breaking fluctuations split the porphyrin Q bands
Zachary R. Wiethorn, Kye E. Hunter, Andrés Montoya-Castillo +1
Porphyrins offer a malleable and cost-efficient platform to sculpt bioinspired technologies with tunable charge transfer, energy conversion, and photocatalytic properties. Yet, des…
physics.chem-ph2024
Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approaches
Evan Lambertson, Dayana Bashirova, Kye E. Hunter +2
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of…