Alejandro Strachan

Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Thermostatted Ring Polymer Molecular Dynamics Study of Thermal Decomposition.

Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or approximate such effects. To clarify the role of NQEs in multistep, multimolecular rea...