12 citations · 13 across the 6 of their papers we have counts for
7 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix It
Joseph E. Lawrence, Jeremy O. Richardson
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anha…
Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling
Jindra Dušek, Joseph E. Lawrence, Jeremy O. Richardson
In this paper, we derive a perturbatively-corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by u…
Nonadiabatic ring-polymer instanton rate theory: a generalised dividing-surface approach
Rhiannon A. Zarotiadis, Joseph E. Lawrence, Jeremy O. Richardson
Constructing an accurate approximation to nonadiabatic rate theory which is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical…
Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem
Joseph E. Lawrence
Instanton theory relates the rate constant for tunneling through a barrier to the periodic classical trajectory on the upturned potential energy surface whose period is $τ=\hbar/(k…
A MASH simulation of the photoexcited dynamics of cyclobutanone
Joseph E. Lawrence, Imaad M. Ansari, Jonathan R. Mannouch +4
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first…
A Size-Consistent Multi-State Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new app…