Mapping Proton-Coupled Electron Transfer with Real Space Coordinates
Srut, Adam; Diefenbach, Martin; Kronenberger, Marvin Lars; Lear, Benjamin; Krewald, Vera;
Mapping Proton-Coupled Electron Transfer with Real Space Coordinates
= Dataset for Mapping Proton-Coupled Electron Transfer with Real Space Coordinates There is a dedicated directory for each studied system: - phenol_phenoxy - indol_indolyl - toluene_tolyl Every directory contains the nuclear coordinates for PCET process in real-space: - ET_coordinate.molden - H_coordinate.molden - sum.molden - difference.molden Collected raw data from the CASSCF/QD-NEVPT2 scan - scan.txt Wolfram Mathematica script for plotting the 2D surfaces: - scan.nb Input file for CASSCF/QD-NEVPT2 calculation with ORCA software: - cas3,4.inp
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selected citations
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These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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