8 citations · 14 across the 4 of their papers we have counts for
3 papers · 1 filter
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…
Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
Harish S. Bhat, Prachi Gupta, Christine M. Isborn
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltoni…
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
Michael S. Chen, Yuezhi Mao, Andrew Snider +5
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which a…