115 citations · 246 across the 4 of their papers we have counts for
4 papers
Message-passing neural networks for high-throughput polymer screening
Peter C. St. John, Caleb Phillips, Travis W. Kemper +4
Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virt…
Pump-probe polarized transient hole burning (PTHB) dynamics of hydrated electron revisited
Ilya A. Shkrob, Ross E. Larsen, William J. Glover +1
Femtosecond PTHB spectroscopy was expected to demonstrate the existence of distinct s-p absorption subbands originating from the three nondegenerate p-like excited states of hydrat…
The structure of the hydrated electron. Part 2. A mixed quantum classical molecular dynamics - embedded cluster density functional theory: single-excitation configuration interaction study
Ilya A. Shkrob, William J. Glover, Ross E. Larsen +1
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that i…
Instantaneous Pair Theory for High-Frequency Vibrational Energy Relaxation in Fluids
Ross E. Larsen, Richard M. Stratt
Notwithstanding the long and distinguished history of studies of vibrational energy relaxation, exactly how it is that high frequency vibrations manage to relax in a liquid remains…