Machine Learning‐Corrected Simplified Time‐Dependent DFT for Systems With Inverted Single‐t‐o‐Triplet Gaps of Interest for Photocatalytic Water Splitting

Hydrogen gas (H2) can be produced via entirely solar‐driven photocatalytic water splitting (PWS). A promising set of organic materials for facilitating PWS are the so‐called inverted singlet‐triplet, INVEST, materials. Inversion of the singlet (S1) and triplet (T1) energies reduces the population of...

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Bibliographic Details
Published in:Journal of computational chemistry 2025-01, Vol.46 (1), p.e70006-n/a
Main Authors: Curtis, Kevin, Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Atomic energy levels
Density functional theory
Energy transfer
excited‐state
hydrogen
Machine learning
Organic materials
Photocatalysis
photocatalyst
Solar maximum
triangulene
Water splitting
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