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http://dx.doi.org/10.1021/acs.jpclett.0c03723 | DOI Listing |
BMC Ophthalmol
January 2025
Department of Ophthalmology, Department of Visual Sciences, Nihon University School of Medicine, Itabashi, Tokyo, Japan.
Background: Descemet's membrane endothelial keratoplasty (DMEK) is a highly effective procedure for corneal endothelial dysfunction; however, once a DMEK graft is deployed, repositioning can be challenging. Therefore, this study aimed to evaluate the efficacy of a technique that utilizes infusion and small air bubbles to reposition a misaligned deployed graft.
Methods: This retrospective interventional case series enrolled patients who underwent DMEK between January 2022 and July 2023, including cases where the DMEK graft was attached and unfolded in off-center positions".
Background: To evaluate the associations between anatomical changes and visual outcomes after membrane peeling in eyes with different stages of idiopathic epiretinal membrane (iERM) using optical coherence tomography angiography (OCTA).
Methods: All iERM eyes were graded into four stages based on the presence of ectopic inner foveal layers (EIFL) and underwent 23-gauge vitrectomy combined with ERM and internal limiting membrane (ILM) peeling, while their fellow eyes were treated as the control group. OCTA was used to measure retinal thickness(RT), foveal avascular zone (FAZ)-related parameters and superficial and deep capillary plexus (SCP and DCP) layers using 6 × 6 mm scans before, 1 month and 3 months after surgery.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFJ Mol Model
January 2025
School of Chemistry and Chemical Engineering, Xian Yang Normal University, Xian Yang, China.
Context: This study investigates the reaction mechanism of luteolin with selenium dioxide in ethanol. Through a detailed search for transition states and thermodynamic energy calculations, it was found that the reaction proceeds via two possible pathways, leading to the formation of products P1 and P2, respectively. A common feature of both pathways is that the first elementary step results in the formation of the intermediate INT1.
View Article and Find Full Text PDFEur J Pediatr
January 2025
Institute of Clinical Research, University of Southern Denmark, Odense, Denmark.
Unlabelled: In very preterm-born infants, nutritional intake is important to reduce the risk of severe metabolic bone disease including the risk of a lower bone mineral density (BMD). The aim of this study was to evaluate bone mineral content (BMC) and BMD (measured as BMC per bone area (BA)) at six years of age in very preterm-born infants fed different diets post-discharge. Data on this topic so far is insufficient, and with this study we aim to supply more useful data.
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