most citedKinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions

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cond-mat.stat-mech2014★ 109 cited

Kinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions

Artur R. Menzeleev, Franziska Bell, Thomas F. Miller

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RP…