39 citations · 83 across the 3 of their papers we have counts for
3 papers
Fast quasi-centroid molecular dynamics for water and ice
Joseph E. Lawrence, Annina Z. Lieberherr, Theo Fletcher +1
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as…
Fast quasi-centroid molecular dynamics
Theo Fletcher, Andrew Zhu, Joseph E. Lawrence +1
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correcti…
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…