43 citations · 276 across the 12 of their papers we have counts for
5 papers · 1 filter
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, a…
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…
How Quantum is the Resonance Behavior in Vibrational Polariton Chemistry?
Marit R. Fiechter, Johan E. Runeson, Joseph E. Lawrence +1
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modifica…
Vibrational strong coupling in liquid water from cavity molecular dynamics
Annina Z. Lieberherr, Seth T. E. Furniss, Joseph E. Lawrence +1
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent sugges…
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
Joseph E. Lawrence, Jindrich Dusek, Jeremy O. Richardson
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in t…