{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chordiya K"],"funding":["Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal","European Regional Development Fund"],"pagination":["13465-13474"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9088764"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["7(16)"],"pubmed_abstract":["Efficient photoinduced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of a dye-sensitized solar cell (DSSC). To understand the ICT process in photoexcited dye molecules, we analyze the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-π-spacer-acceptor (D-π-A) type dye molecules in their ground, excited, and cationic states. The correlation between structural modification and charge redistribution in different parts of the molecule helps to identify the extent of π-conjugation and spatial rearrangement of electron density localization along the molecular skeleton. We find that prominent twisting of several groups and the resulting "],"journal":["ACS omega"],"pubmed_title":["Photoexcited Intramolecular Charge Transfer in Dye Sensitizers: Predictive In Silico Screening for Dye-Sensitized Solar Cell Devices."],"pmcid":["PMC9088764"],"funding_grant_id":["2019-2.1.13-TET-IN-2020-00059","GI-NOP-2.3.6-15-2015-00001"],"pubmed_authors":["Chordiya K","Ali ME","Kahaly MU"],"additional_accession":[]},"is_claimable":false,"name":"Photoexcited Intramolecular Charge Transfer in Dye Sensitizers: Predictive In Silico Screening for Dye-Sensitized Solar Cell Devices.","description":"Efficient photoinduced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of a dye-sensitized solar cell (DSSC). To understand the ICT process in photoexcited dye molecules, we analyze the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-π-spacer-acceptor (D-π-A) type dye molecules in their ground, excited, and cationic states. The correlation between structural modification and charge redistribution in different parts of the molecule helps to identify the extent of π-conjugation and spatial rearrangement of electron density localization along the molecular skeleton. We find that prominent twisting of several groups and the resulting ","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2025-04-04T21:32:28.983Z","creation":"2025-04-04T21:32:28.983Z"},"accession":"S-EPMC9088764","cross_references":{"pubmed":["35559159"],"doi":["10.1021/acsomega.1c06233"]}}