26 citations · 47 across the 5 of their papers we have counts for
3 papers · 1 filter
Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces
James Gardner, Scott Habershon, Reinhard J. Maurer
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into r…
Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities
Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo +3
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studi…
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
James Gardner, Daniel Corken, Svenja M. Janke +2
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting…