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Inital tests showed that the use of 1 or 2 fs integration timesteps resulted in simulations of very similar stability, so the 2 fs value was used for all reported runs.
Equations of motion were integrated with a time step of 2 fs.
A time step of 2 fs was used and structures were sampled every 1 ps.
The time step of 2 fs is used in the present study.
A time step of 2 fs was used for the integration of motion equation.
The free boundary condition was applied, and the time step was chosen as 2 fs.
Similar(6)
The lifetime of the mLCT was (72±2) fs, which is consistent with TR-emission measurements (τem= 71±2) fs, observed by us, Figure S9; (85±8) fs, reported by Vlček et al. 8a).
Points: FB 0/2, FS 0/1, S 1/1 Total: 1/4 Jay Haas 6 Let no one down.
Points: FB 1.5/2, FS 0/0, S 0/1 Total: 1.5/3 David Toms 6 Form a bit iffy coming in but under-used by Sutton.
Points: FB 1.5/2, FS 0/1, S 0/1 Total : 1.5/4 Chris DiMarco 7 Best record of the Americans.
Points: FB 1.5/2, FS 2/2, S 1/1 Total: 4.5/5 Padraig Harrington 9 No longer halfway between a rookie and a leader.
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