2 papers
physics.chem-ph2022
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark +4
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics…
cond-mat.mtrl-sci2021
Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters
Oscar A. Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of…