where ω is the vibrational frequency and ⟨⃗ v(t) • ⃗ v(0)⟩ is the velocity autocorrelation function computed and averaged over all atoms of given type (either gold or water) and over multiple time origins (denoted by angular brackets). The velocity autocorrelation function was computed by a separate set of simulations executed with a time step of 0.25 fs and NVE conditions, initialized from the final configurations of each system after equilibration under NPT conditions at the specified temperature (300 or 370 K) and 1 atm. The simulations were executed for a total of 40000 time steps, and the velocity autocorrelation function was computed for two time origins taken over two consecutive 20000 time step intervals.