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A hybrid meta on-top functional for multiconfiguration pair-density functional theory.
Proc Natl Acad Sci U S A
January 2025
Department of Chemistry, Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431.
Multiconfiguration pair-density functional theory (MC-PDFT) was proposed a decade ago, but it is still in the early stage of density functional development. MC-PDFT uses functionals that are called on-top functionals; they depend on the density and the on-top pair density. Most MC-PDFT calculations to date have been unoptimized translations of generalized gradient approximations (GGAs) of Kohn-Sham density functional theory (KS-DFT).
View Article and Find Full Text PDFEnhancing air quality predictions in Chile: Integrating ARIMA and Artificial Neural Network models for Quintero and Coyhaique cities.
PLoS One
January 2025
Escuela de Ingeniería Química, Pontificia Universidad Católica de Valparaíso, Valparaíso, Chile.
In this comprehensive analysis of Chile's air quality dynamics spanning 2016 to 2021, the utilization of data from the National Air Quality Information System (SINCA) and its network of monitoring stations was undertaken. Quintero, Puchuncaví, and Coyhaique were the focal points of this study, with the primary objective being the construction of predictive models for sulfur dioxide (SO2), fine particulate matter (PM2.5), and coarse particulate matter (PM10).
View Article and Find Full Text PDFRadon Exposure and Gestational Diabetes.
JAMA Netw Open
January 2025
Department of Obstetrics and Gynecology, Vagelos College of Physicians and Surgeons, Columbia University Irving Medical Center, New York, New York.
Importance: Understanding environmental risk factors for gestational diabetes (GD) is crucial for developing preventive strategies and improving pregnancy outcomes.
Objective: To examine the association of county-level radon exposure with GD risk in pregnant individuals.
Design, Setting, And Participants: This multicenter, population-based cohort study used data from the Nulliparous Pregnancy Outcomes Study: Monitoring Mothers-to-Be (nuMoM2b) cohort, which recruited nulliparous pregnant participants from 8 US clinical centers between October 2010 and September 2013.
Transition metal phosphide-based oxygen electrocatalysts for aqueous zinc-air batteries.
Chem Commun (Camb)
January 2025
Functional Materials and Electrochemistry Lab, Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, 721302, West Bengal, India.
Electrically rechargeable zinc-air batteries (ZABs) are emerging as promising energy storage devices in the post-lithium era, leveraging the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) at the air cathodes. Efficient bifunctional oxygen electrocatalysts, capable of catalyzing both the ORR and OER, are essential for the operation of rechargeable ZABs. Traditional Pt- and RuO/IrO-based catalysts are not ideal, as they lack sufficient bifunctional ORR and OER activity, exhibit limited long-term durability, require high overpotentials and are expensive.
View Article and Find Full Text PDFSignificant NO Formation in Truck Exhaust Plumes and Its Association with Ambient O: Evidence from Extensive Plume-Chasing Measurements.
Environ Sci Technol
January 2025
School of Environment, State Key Joint Laboratory of Environment Simulation and Pollution Control, Tsinghua University, Beijing 100084, PR China.
Vehicle nitrogen oxides (NO) significantly increase nitrogen dioxide (NO) exposure in traffic-related environments. The NO/NO ratios are crucial for accurate NO modeling and are closely linked to public health concerns. In 2020, we used a mobile platform to follow test trucks (plume-chasing) that were installed with a portable emission measuring system (PEMS) on two restricted driving tracts.
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