144 citations · 827 across the 29 of their papers we have counts for
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physics.chem-ph2016★ 72 cited
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
Joseph R. Cendagorta, Anna Powers, Timothy J. H. Hele +3
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H and D diffusion through…
physics.chem-ph2016★ 43 cited
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
Timothy J. H. Hele, Nandini Ananth
We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used…
physics.chem-ph2016★ 15 cited
An alternative derivation of ring-polymer molecular dynamics transition-state theory
Timothy J. H. Hele, Stuart C. Althorpe
In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the limit of…