Evidence map›Paper›PMID 40515977›Full record

ArticleJournal of molecular modeling2025

Novel push-pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs.

Mourad Zouaoui-Rabah, Abdelkader M Elhorri, Madani Hedidi, Hicham Mahdjoub-Araibi, Laib Assia, Mahammed Zenati

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

6 authors.

Mourad Zouaoui-RabahLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria.
Abdelkader M ElhorriLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria. a.elhorri@univ-chlef.dz.
Madani HedidiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria.
Hicham Mahdjoub-AraibiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria.
Laib AssiaLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria.
Mahammed ZenatiLaboratory of Materials Chemistry Catalysis and Reactivity, Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Oran, Ouled Fares Chlef, Algeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextThis computational investigation delves into the strategic design of bimetallic Zn/M organometallic D-π-A dyes for dye-sensitized solar cells (DSSCs), with a focus on how transition metals (Ti, Cr, Fe, Ni) modulate optoelectronic behavior and photovoltaic performance. Employing density functional theory (DFT) and time-dependent DFT (TD-DFT) simulations, four dyes (Dye1-Dye4) were systematically evaluated for their light-harvesting efficiency (LHE), charge transfer kinetics, and stability under vacuum and tetrahydrofuran (THF) solvation. The results underscore distinct metal-dependent trade-offs: the chromium-based dye (Dye2) demonstrates outstanding visible-light absorption (λ

methodAll calculations were performed with Gaussian 16. Ground state geometries were optimized by DFT with the B3LYP functional. The LanL2DZ basis set was used for transition metals, while 6-31 +  + G(d,p) was used for non-metallic atoms. The solvation models studied are the CPCM (Conductor Polarizable Continuum) model and the SMD (Solvation Model Density) model. Excited state properties have been calculated using TD-DFT with the CAM-B3LYP functional to evaluate electronic transitions.

Indexed as

CPCMDSSCsLHEOrganometallic dyesTransition metals

Identifiers

PMID40515977

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.