43 citations · 76 across the 3 of their papers we have counts for
7 papers · 1 filter
Confirming the role of nuclear tunnelling in aqueous ferrous-ferric electron transfer
Joseph E. Lawrence, David E. Manolopoulos
We revisit the well-known aqueous ferrous-ferric electron transfer reaction in order to address recent suggestions that nuclear tunnelling can lead to significant deviation from th…
An improved path-integral method for golden-rule rates
Joseph E. Lawrence, David E. Manolopoulos
We present a simple method for the calculation of reaction rates in the Fermi golden-rule limit, which accurately captures the effects of tunnelling and zero-point energy. The meth…
A general non-adiabatic quantum instanton approximation
Joseph E. Lawrence, David E. Manolopoulos
We present a general quantum instanton approach to calculating reaction rates for systems with two electronic states and arbitrary values of the electronic coupling. This new appro…
An analysis of isomorphic RPMD in the golden rule limit
Joseph E. Lawrence, David E. Manolopoulos
We analyse the golden rule limit of the recently proposed isomorphic ring polymer (iso-RP) method. This method aims to combine an exact expression for the quantum mechanical partit…
On the calculation of quantum mechanical electron transfer rates
Joseph E. Lawrence, Theo Fletcher, Lachlan P. Lindoy +1
We present a simple interpolation formula for the rate of an electron transfer reaction as a function of the electronic coupling strength. The formula only requires the calculation…
Analytic continuation of Wolynes theory into the Marcus inverted regime
Joseph E. Lawrence, David E. Manolopoulos
The Wolynes theory of electronically nonadiabatic reaction rates [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is based on a saddle point approximation to the time integral of a…