This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4g/cm^{3}. As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.
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http://dx.doi.org/10.1103/PhysRevE.109.065304 | DOI Listing |
J Org Chem
January 2025
Department of Chemistry, Tufts University, 62 Talbot Avenue, Medford, Massachusetts, 02155, United States.
This paper describes a series of 12 9,10-dimethoxyanthracene derivatives functionalized with a range of electronically diverse ethynyl substituents at the 2 and 6 positions, aimed at tuning their optoelectronic properties and reactivity with singlet oxygen (O). Optical spectroscopy, cyclic voltammetry, and density functional theory calculations reveal that the ethynyl groups decrease the HOMO-LUMO gaps in these acenes. Notably, bis(dimethylanilineethynyl) substituents increase the wavelength of absorbance onset by over 60 nm compared to 9,10-dimethoxyanthracene (DMA).
View Article and Find Full Text PDFJ Phys Chem B
January 2025
School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia.
A systematic series of QM cluster models has been developed to predict the trend in the carbonic anhydrase binding affinity of a structurally diverse dataset of ligands. Reference DLPNO-CCSD(T)/CBS binding energies were generated for a cluster model and used to evaluate the performance of contemporary density functional theory methods, including Grimme's "3c" DFT composite methods (rSCAN-3c and ωB97X-3c). It is demonstrated that when validated QM methods are used, the predictive power of the cluster models improves systematically with the size of the cluster models.
View Article and Find Full Text PDFCurr Atheroscler Rep
January 2025
Department of Internal Medicine, Erasmus MC Cardiovascular Institute, University Medical Center Rotterdam, Rotterdam, The Netherlands.
Purpose Of Review: The purpose of this review is to provide an overview of the current status of lipid-lowering therapy utilization and lipid goal attainment in women. We focus on lipid-lowering therapy in individuals with and without established atherosclerotic cardiovascular disease, as well as familial hypercholesterolemia. Additionally, this review aims to explore the underlying mechanisms driving these sex differences and to identify existing knowledge gaps in this area.
View Article and Find Full Text PDFAppl Microbiol Biotechnol
January 2025
Environmental Microbiology Group, Institute of Water Research, University of Granada, 18003, Granada, Spain.
Microbial fuel cell (MFC) technology has received increased interest as a suitable approach for treating wastewater while producing electricity. However, there remains a lack of studies investigating the impact of inoculum type and hydraulic retention time (HRT) on the efficiency of MFCs in treating industrial saline wastewater. The effect of three different inocula (activated sludge from a fish-canning industry and two domestic wastewater treatment plants, WWTPs) on electrochemical and physicochemical parameters and the anodic microbiome of a two-chambered continuous-flow MFC was studied.
View Article and Find Full Text PDFOsteoporos Int
January 2025
Rush Biostatistics and Bioinformatics Core, Rush University, 600 S. Paulina St., Chicago, IL, 60612, USA.
Unlabelled: Dietary quality may be a factor in the progression of non-communicable, chronic diseases. This analysis of NHANES data demonstrates association between consumption of UPF and prevalence of osteoporosis and osteopenia in adults 50 years and older. UPF intake is an important consideration when recommending dietary patterns for optimum bone health PURPOSE: Declining bone mineral density in older adults can result in osteoporosis, leading to decreased physical function, quality of life, and increased risk of mortality.
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