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Inactivation of antibiotic resistant bacteria by nitrogen-doped carbon quantum dots through spontaneous generation of intracellular and extracellular reactive oxygen species.
Mater Today Bio
February 2025
State Key Laboratory of Ophthalmology, Optometry and Visual Science, School of Ophthalmology and Optometry, School of Biomedical Engineering, Eye Hospital, Wenzhou Medical University, Wenzhou, 325027, China.
The widespread antibiotic resistance has called for alternative antimicrobial agents. Carbon nanomaterials, especially carbon quantum dots (CQDs), may be promising alternatives due to their desirable physicochemical properties and potential antimicrobial activity, but their antimicrobial mechanism remains to be investigated. In this study, nitrogen-doped carbon quantum dots (N-CQDs) were synthesized to inactivate antibiotic-resistant bacteria and treat bacterial keratitis.
View Article and Find Full Text PDFThe Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost.
J Phys Chem Lett
January 2025
Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
With their narrow-band emission, high quantum yield, and good chemical stability, multiresonance thermally activated delayed fluorescence (MR-TADF) emitters are promising materials for OLED technology. However, accurately modeling key properties, such as the singlet-triplet (ST) energy gap and fluorescence energy, remains challenging. While time-dependent density functional theory (TD-DFT), the workhorse of computational materials science, suffers from fundamental issues, wave function-based coupled-cluster (CC) approaches, like approximate CC of second-order (CC2), are accurate but suffer from high computational cost and unfavorable scaling with system size.
View Article and Find Full Text PDFSolvatochromism and cis-trans isomerism in azobenzene-4-sulfonyl chloride.
Photochem Photobiol Sci
January 2025
CQC-IMS, Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal.
Solvatochromism exhibited by azobenzene-4-sulfonyl chloride (here abbreviated as Azo-SCl) has been investigated in a series of non-polar, polar-aprotic and polar-protic solvents. The UV-vis spectra of Azo-SCl exhibit two long-wavelength bands, observed at 321-330 nm (band-I) and 435-461 nm (band-II), which are ascribed to the π*-π (S ← S) and π*-n (S ← S) transitions, respectively. The shorter wavelength band indicates a reversal in solvatochromism, from negative to positive solvatochromism, for a solvent with a dielectric constant of 32.
View Article and Find Full Text PDFMixed atomistic-implicit quantum/classical approach to molecular nanoplasmonics.
J Chem Phys
January 2025
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
A multiscale quantum mechanical (QM)/classical approach is presented that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter is described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole (ωFQFμ) approach. The integrated QM/ωFQFμ-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated.
View Article and Find Full Text PDFCarbazolylpyridine ()-based tetradentate platinum(II) complexes containing fused 6/5/6 metallocycles.
Dalton Trans
January 2025
College of Chemical Engineering, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, Zhejiang University of Technology, Hangzhou, Zhejiang 310014, P. R. China.
A series of carbazolylpyridine ()-based 6/5/6 Pt(II) complexes featuring tetradentate ligands with nitrogen or oxygen atoms as bridging groups was designed and synthesized, and the bridging nitrogen atoms were derived from acridinyl (Ac), azaaceridine (AAc) and carbazole (Cz). Systematic experimental and theoretical studies reveal that the ligand structures have a significant effect on the electrochemical, photophysical and excited state properties of these complexes. Their oxidation processes mainly occur on the carbazole-Pt moieties, whereas the reduction processes typically occur on the electron-deficient pyridine (Py) moieties.
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