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Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
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 PDFValidation of the Pangao PG-800B18 upper-arm blood pressure monitor according to the ISO 81060-2:2018+Amd 1:2020 protocol in the general population.
Blood Press Monit
January 2025
Department of Health Statistics, Fourth Military Medical University, Xi'an, China.
Objective: The study aimed to validate the Pangao PG-800B18 oscillometric upper-arm blood pressure monitor in the general population in accordance with the International Organization for Standardization (ISO) 81060-2:2018 and amendment (Amd) 1:2020 protocol.
Methods: Participants were recruited, and the same left-arm sequential method was used for blood pressure measurement in accordance with the protocol. Data validation and analysis were performed according to the protocol, and the Bland-Altman scatter plot was used to show the difference between the test device and reference results.
Application of the 2021 AAPOS Guidelines in Clinics with Revision and Validation of SPOT Referral Criteria.
Clin Ophthalmol
January 2025
Department of Ophthalmology, the First Affiliated Hospital with Nanjing Medical University, Nanjing, People's Republic of China.
Purpose: This study aims to validate and revise the Spot Vision Screener referral criteria for detecting amblyopia risk factors (ARFs), visually significant refractive error (VSRE), and amblyopia.
Methods: In clinics, we gathered data from children aged 12 months to 7 years. The validity of the cut-off values was assessed using receiver operating characteristic (ROC) curves, with cycloplegic retinoscopy serving as a reference.
Texture Analysis of Cartilage Repair Tissue Maturation: Comparison of Two Cartilage Repair Methods and Correlation with MOCART 2.0.
Cartilage
January 2025
High-Field MR Centre, Department of Biomedical Imaging and Image-Guided Therapy, Medical University of Vienna, Vienna, Austria.
Objective: The objective of this study was to assess the maturation of matrix-associated autologous chondrocyte transplantation (MACT) grafts up to 2 years after the surgery using gray-level co-occurrence matrix (GLCM) texture analysis of quantitative T maps, compare the results with the microfracturing technique (MFX) control group, and relate these results to the morphological MOCART 2.0 score.
Design: A subcohort of 37 patients from prospective, multi-center study underwent examination on a 3T MR scanner, including a T mapping sequence at 3, 12, and 24 months after surgery.
Construct validity and responsiveness of clinical upper limb measures and sensor-based arm use within the first year after stroke: a longitudinal cohort study.
J Neuroeng Rehabil
January 2025
Luzerner Kantonsspital, University, Teaching and Research Hospital, University of Lucerne, Lucerne, Switzerland.
Background: Construct validity and responsiveness of upper limb outcome measures are essential to interpret motor recovery poststroke. Evaluating the associations between clinical upper limb measures and sensor-based arm use (AU) fosters a coherent understanding of motor recovery. Defining sensor-based AU metrics for intentional upper limb movements could be crucial in mitigating bias from walking-related activities.
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