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A comprehensive DFT/TDDFT investigation into the influence of electron acceptors on the photophysical properties of ullazine-based D-π-A-π-A photosensitizers.
Sci Rep
January 2025
Fujian Provincial Key Laboratory of Ecology-Toxicological Effects & Control for Emerging Contaminants, Key Laboratory of Ecological Environment and Information Atlas (Fujian Provincial University), College of Environmental and Biological Engineering, Putian University, Putian, 351100, Fujian, China.
The type of electron acceptor group has a significant effect on the photovoltaic properties of solar cell sensitizers. In this study, on the basis of previous studies of the π1- and π2-linked groups of D-π1-A1-π2-A2-type sensitizers, the photoelectric properties of Ullazine-Based photosensitizing dyes were further optimized by adjusting the electron-absorbing groups at the A1 and A2 positions. DFT and TDDFT calculations revealed that substituting the A1 position with a BTD moiety led to a substantial increase in the light absorption capacity of the dye.
View Article and Find Full Text PDFTurbulence in the tropical stratosphere, equatorial Kelvin waves, and the quasi-biennial oscillation.
Proc Natl Acad Sci U S A
January 2025
Laboratoire de Météorologie Dynamique/Institut Pierre Simon Laplace, École Normale Supérieure- Paris Sciences et Lettres Université, École Polytechnique- Institut Polytechnique de Paris, Sorbonne Université, CNRS, Paris 91128, France.
The tropical stratosphere is the gateway to the global stratosphere and a commonly proposed location for solar geoengineering. The dynamics of this remote and difficult to observe region are poorly understood, particularly at turbulent length scales. Existing observational estimates of turbulence frequency and strength vary widely.
View Article and Find Full Text PDFBayesian Estimation of the Probability of Virologic Failure on Cabotegravir and Rilpivirine Long-Acting in Real Life.
Cureus
January 2025
HIV Research and Clinical Care, Medizinisches Versorgungszentrum München am Goetheplatz, Munich, DEU.
Background Virologic failure (VF) is still a major concern in the use of cabotegravir (CAB) and rilpivirine (RPV) long-acting (LA) for many healthcare professionals (HCP). While many results from clinical trials have been published, there is suspicion that they might underestimate the risk under less-controlled real-life conditions. This study aimed to estimate the probability of VF (primary objective) as well as discontinuation for any reason (secondary objective) among people with HIV (PWH) on CAB and RPV LA every two months (Q2M) in real life using Bayesian methodology.
View Article and Find Full Text PDFComputational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb).
Sci Rep
January 2025
Water Management Research Institute, National Water Research Center, Shubra El-Kheima 13411, Cairo, Egypt.
The exploration of perovskite compounds incorporating actinide and divalent elements reveals remarkable characteristics. Focusing on PbBkO, RaBkO, and SrBkO, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and mechanical properties. The results show semiconductor behavior, with respective band gaps of 1.
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