98%
921
2 minutes
20
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12209480 | PMC |
http://dx.doi.org/10.1186/s40580-025-00497-y | DOI Listing |
Nat Commun
August 2025
Departments of Chemistry, Chemical Engineering, Materials Science & Engineering, and The Laboratory for Synthetic-Biologic Interactions, Texas A&M University, College Station, TX, 77842-3012, USA.
Nano Converg
June 2025
Advanced Photovoltaics Research Center, Korea Institute of Science and Technology (KIST), Seoul, 02792, Republic of Korea.
RSC Adv
September 2024
Department of Chemical Engineering, Faculty of Engineering, Mahidol University Nakhon Pathom 73170 Thailand
[This corrects the article DOI: 10.1039/D4RA04585H.].
View Article and Find Full Text PDFJ Chem Phys
February 2024
Division of Computational Chemistry, Department of Chemistry, Lund University, Box 124, SE-22100 Lund, Sweden.
Photoredox properties of several earth-abundant light-harvesting transition metal complexes in combination with cobalt-based proton reduction catalysts have been investigated computationally to assess the fundamental viability of different photocatalytic systems of current experimental interest. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations using several GGA (BP86, BLYP), hybrid-GGA (B3LYP, B3LYP*), hybrid meta-GGA (M06, TPSSh), and range-separated hybrid (ωB97X, CAM-B3LYP) functionals were used to calculate relevant ground and excited state reduction potentials for photosensitizers, catalysts, and sacrificial electron donors. Linear energy correction factors for the DFT/TD-DFT results that provide the best agreement with available experimental reference results were determined in order to provide more accurate predictions.
View Article and Find Full Text PDFChem Sci
December 2023
State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University Changchun 130012 P. R. China
[This corrects the article DOI: 10.1039/C8SC02847H.].
View Article and Find Full Text PDF