21 citations · 31 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 10 cited
Improved torque estimator for condensed-phase quasicentroid molecular dynamics
George Trenins, Christopher Haggard, Stuart C. Althorpe
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase sys…
physics.chem-ph2021★ 21 cited
Testing the quasicentroid molecular dynamics method on gas-phase ammonia
Christopher Haggard, Vijay Ganesh Sadhasivam, George Trenins +1
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and…