This repository contains all data, computational inputs/outputs, scripts, and supplementary videos supporting the protocol described in the manuscript. The protocol provides a step-by-step computational workflow to characterize Photoinduced Electron Transfer (PET) in fluorescent molecules using density functional theory (DFT) and time-dependent DFT (TD-DFT).
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A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Feb 6, 2026
Abedi, Syed Ali Abbas; Lovelesh, 2026, "A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules", https://doi.org/10.21979/N9/CRGIRN, DR-NTU (Data), V1, UNF:6:YissFe1g/2jb3ikBOZa83g== [fileUNF]
This repository contains all data, computational inputs/outputs, scripts, and supplementary videos supporting the protocol described in the manuscript. The protocol provides a step-by-step computational workflow to characterize Photoinduced Electron Transfer (PET) in fluorescent...
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