Ultrafast Transient Absorption Spectroelectrochemistry: Femtosecond to Nanosecond Excited-State Relaxation Dynamics of the Individual Components of an Anthraquinone Redox Couple
Description
This repository contains the underlying data for the paper entitled "Ultrafast Transient Absorption Spectroelectrochemistry: Femtosecond to Nanosecond Excited-State Relaxation Dynamics of the Individual Components of an Anthraquinone Redox Couple". It includes the input and output files of the implicit solvent TDDFT theoretical calculations performed on singlet and triplet states. Explicit solvent input and output files have also been added, along with the full ESTEEM script; if the ESTEEM script is run with the correct versions of ONETEP, Amber, and NWChem (listed within the corresponding files), the whole workflow of the package used within this work should be reproducible. Moreover, the TEAS data for AQS in pH 4.9 buffer (pump at 330 nm) along with the TEAS data for the reduced species in pH 4.9 buffer (pump at 382 nm) have also been attached; the TEAS results are presented as ΔmOD over a range of wavelengths (320-700 nm) and across different time delays (-0.5 to 2,500 ps). The UV/Vis data for AQS and its reduced species at pH 4.9 and the pH dependence measurements have been additionally included. For more information please consult the main paper.
Files
AQS_1.1mM_330nm_pH4.9_TAS.csv
Files
(198.0 MB)
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