most citedFast quasi-centroid molecular dynamics for water and ice

12 citations · 13 across the 2 of their papers we have counts for

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physics.chem-ph2024★ 1 cited

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…

physics.chem-ph2023★ 12 cited

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…