144 citations · 827 across the 29 of their papers we have counts for
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An Electronically Non-Adiabatic Generalization of Ring Polymer Molecular Dynamics
Timothy J. H. Hele
In this thesis I generalize Ring Polymer Molecular Dynamics (RPMD) rate theory to electronically non-adiabatic systems, followed by application to two one-dimensional curve crossin…
Derivation of a true (t->0+) quantum transition-state theory. Part I: Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
Timothy J. H. Hele, Stuart C. Althorpe
Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero short-time (t->0+) limit, and thus yields a rigorous quantum generalization of classic…
On the uniqueness of t->0+ quantum transition-state theory
Timothy J. H. Hele, Stuart C. Althorpe
It was shown recently that there exists a true quantum transition-state theory (QTST) corresponding to the t->0+ limit of a (new form of) quantum flux-side time-correlation functio…
Derivation of a true (t->0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing
Stuart C. Althorpe, Timothy J. H. Hele
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlatio…