Parker, Shane 1 ; Roy, Saswata1 ; Furche, Filipp1

Published Jun 02, 2019 on Dryad. https://doi.org/10.7280/D1Q08V

Abstract

Collected trajectories for paper "Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation".

Trajectories were simulated using Fewest Switches Surface Hopping (FSSH) combined with time-dependent density functional theory (TDDFT) as described in (to be submitted) paper.

See README.md file

Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Data files

Abstract

Methods

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