ArticleJournal of molecular modeling2025
A DFT-elucidated mechanism of red-light-induced desulfurization: the role of excited states in C-S cleavage of dibenzothiophene models.
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 3 papers.
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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.
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Who cites it
3 citing papers in PubMed.
- Molecular mechanisms of thermo-oxidative stabilization in antioxidant-modified polyisoprene: bridging DFT calculations with macroscopic performance.Journal of molecular modeling · 2026Article
- A DFT investigation on the chemisorption mechanism and coordinate bonding of chromium by polyphenol-silica composites: insights from NCI and QTAIM analyses.Journal of molecular modeling · 2026Article
- Beyond UV: Overcoming the Optical Bottleneck in Photodesulfurization of Diesel Oil Via Visible and Red-light Harvesting.Journal of fluorescence · 2026Review
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextSO
methodsAll quantum chemical calculations were performed using density functional theory (DFT) at the B3LYP/6-31G level of theory. Excited state analyses were conducted using time-dependent DFT (TD-DFT) to map the photochemical reaction pathway. Reactant, intermediate, and product structures were geometrically optimized and confirmed as minima through harmonic frequency analysis. A set of conceptual DFT reactivity descriptors was calculated from the frontier molecular orbital energies (HOMO and LUMO). The Gaussian 09 software package was used for all computational modeling, with visualization performed using Gaussview and Avogadro.
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Registered trials
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.