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Spin-Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives.
J Phys Chem A
January 2025
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.
View Article and Find Full Text PDFSustained effects of bladder point-of-care ultrasound simulation exercise on nursing students: A prospective cohort study.
BMC Med Educ
January 2025
School of Nursing, Seirei Christopher University, Hamamatsu, Shizuoka, Japan.
Background: Point-of-care ultrasound (POCUS) can be used in a variety of clinical settings and is a safe and powerful tool for ultrasound-trained healthcare providers, such as physicians and nurses; however, the effectiveness of ultrasound education for nursing students remains unclear. This prospective cohort study aimed to examine the sustained educational impact of bladder ultrasound simulation among nursing students.
Methods: To determine whether bladder POCUS simulation exercises sustainably improve the clinical proficiency regarding ultrasound examinations among nursing students, evaluations were conducted before and after the exercise and were compared with those after the 1-month follow-up exercise.
Evaluating programmatic reactive focal drug administration impact on malaria incidence in northern Senegal: an interrupted time series analysis.
Malar J
January 2025
PATH, 2201 Westlake Ave Ste 200, Seattle, WA, 98121, USA.
Background: The World Health Organization conditionally recommends reactive drug administration to reduce malaria transmission in settings approaching elimination. However, few studies have evaluated the impact of reactive focal drug administration (rFDA) in sub-Saharan Africa, and none have evaluated it under programmatic conditions. In 2016, Senegal's national malaria control programme introduced rFDA, the presumptive treatment of compound members of a person with confirmed malaria, and reactive mass focal drug administration (rMFDA), an expanded effort including neighbouring compounds during an outbreak, in 10 low transmission districts in the north of the country.
View Article and Find Full Text PDFBiomechanical evaluation of the modified proximal femoral nail for the treatment of reverse obliquity intertrochanteric fractures.
Sci Rep
January 2025
Department of Orthopedics, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710054, Shaanxi, China.
The best treatment method for reverse obliquity intertrochanteric fractures (ROIFs) is still under debate. Our team designed the modified proximal femoral nail (MPFN) specially for treating such fractures. The objective of this research was to introduce the MPFN device and compare the biomechanical properties with Proximal Femoral Nail Antirotation (PFNA) and InterTAN nail via finite element modelling.
View Article and Find Full Text PDFControlling the energies of the single-rotor large wind turbine system using a new controller.
Sci Rep
January 2025
Department of Electrical Engineering, College of Engineering, King Khalid University, P.O. Box 394, Abha, 61421, KSA, Saudi Arabia.
In wind energy generation systems, ensuring high energy quality is critical but is often compromised due to the limited performance and durability of conventional regulators. To address this, this work presents a novel controller for managing the machine-side inverter of a single-rotor large wind turbine system using an induction machine-type generator. The proposed controller is designed using proportional, integral, and derivative error-based mechanisms, which fundamentally differ from traditional proportional-integral (PI) regulators.
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