ArticleJournal of chemical theory and computation2025
Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells.The journal of physical chemistry. A · 2026Article
- A Flexible, Automated, and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases.The journal of physical chemistry letters · 2026Article
- Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.Journal of chemical theory and computation · 2026Article
- Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.Journal of chemical theory and computation · 2025Article
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Authors and funding
5 authors.
Funding
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Abstract
We introduce a new domain-based charge-transfer analysis tool exploiting the locality of pair Coupled Cluster Doubles orbitals. Unique features of the proposed model include the ability to monitor the direction of the charge flow between different parts or moieties of the system and its quantitative evaluation. We assess the predictive power of our new method for selected dye candidates of dye-sensitized solar cells with different doping and structural arrangements and compare our results for excitation and orbital energies to various density functional approximations and the domain-based local pair natural orbital variant of coupled cluster singles doubles. Our work confirms that the dyes with S-doped bridges are the most promising candidates for dye-sensitized solar cells applications, featuring the largest donor → bridge → acceptor directed charge transfer and the most favorable electrodonating and electroaccepting powers.
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Registered trials
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