. 2022 Mar 17;13(11):2644–2652. doi: 10.1021/acs.jpclett.2c00230

Table 1. Comparison of Atom-Specific Instantaneous Temperatures for the Solvated Au(111) Surface Obtained Using Langevin Dynamics and Nosé–Hoover Thermostat with Different DFT-MD Codes^a.

The inserted figures show 0.1 ps moving averages along with the full averages from the presented time slice.

Table 1. Comparison of Atom-Specific Instantaneous Temperatures for the Solvated Au(111) Surface Obtained Using Langevin Dynamics and Nosé–Hoover Thermostat with Different DFT-MD Codesa.