119 citations · 372 across the 23 of their papers we have counts for
37 papers
Resonant and collective modification of London dispersion interactions under vibrational strong coupling
Marit R. Fiechter, Jeremy O. Richardson
Experiments have shown that, by tuning a microcavity to resonance with a vibrational mode of the molecules contained within it, one can modify chemical properties, such as reaction…
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics
Valerii Andreichev, Jindra Dušek, Markus Meuwly +1
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning appro…
Ring-polymer instanton theory for tunneling between asymmetric wells
Marit R. Fiechter, Gabriel Laude, Jeremy O. Richardson
Instanton theory has arisen as a practical tool for calculating tunneling splittings in molecular systems. Unfortunately, the original formulation of instanton theory fundamentally…
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…
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
Ziyan Ye, Eric R. Heller, Dong H. Zhang +2
Many reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden ru…