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We present the high-pressure synthesis of a novel doubly ordered perovskite NaYbZnWO composed of the rare earth magnetic Yb ions and its comprehensive magnetic characterization. The structure consists of alternating layers of Yb and Na ions along the -axis, with Yb ions forming slightly distorted two-dimensional (2D) square lattices of kite-shape (Yb) units. Low-temperature magnetic susceptibility measurements indicate that the ground state of Yb can be described by an effective = 1/2 Kramers doublet. Further, specific heat analysis reveals an internal magnetic field of the order of 1.48 K; however, magnetization data do not exhibit magnetic ordering down to 0.4 K. The spin exchanges of NaYbZnWO evaluated by density functional theory (DFT) calculations unveil spin frustration in the compound. These findings suggest that NaYbZnWO is a promising candidate for realizing a magnetically disordered quantum state.
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http://dx.doi.org/10.1021/acs.inorgchem.4c04122 | DOI Listing |
J Chem Phys
September 2025
Department of Chemistry, KU Leuven, B-3001 Leuven, Belgium.
We model Auger spectra using second-order Møller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the core-hole state into contributions from specific decay channels and propose a corresponding equation-of-motion (EOM) method for computing the doubly ionized final states of Auger decay. These methods lead to significant savings in computational cost compared to our recently developed approaches based on coupled-cluster theory [F.
View Article and Find Full Text PDFInt J Biol Macromol
September 2025
Department of Chemical Sciences, Ariel University, 70400, Israel. Electronic address:
Doubly His-tagged mCherry red fluorescent proteins are observed to form fibers and sheets at neutral pH in the presence of no more than equimolar amounts of Zn or Ni. These architectures, on the order of 10 μm in extent, are detected with scanning transmission electron microscopy imaging. Far ultraviolet circular dichroism spectroscopy attests to the preservation of the native secondary structure of mCherry, while the emission spectrum reveals the maintenance of the chemical environment of the fluorophore site.
View Article and Find Full Text PDFJ Phys Chem A
August 2025
Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States.
Efficient and accurate computation of molecular Auger electron spectra for larger systems is limited by the rapid increase in the number of doubly ionized final states as the system size grows. In this work, we benchmark the application of multiconfiguration pair-density functional theory with a restricted active space (RAS) reference wave function for computing the carbon K-edge decay spectra of 20 organic molecules. Decay rates are computed within the one-center approximation.
View Article and Find Full Text PDFExp Gerontol
October 2025
Center for Physical Activity Research, National Institutes of Biomedical Innovation, Health, and Nutrition, Japan Kento Innovation Park NK Building, 3-17 Senrioka Shinmachi, Settsu, Osaka 566-0002, Japan; Institute of Interdisciplinary Research, Institute for Active Health, Kyoto University of Advan
Purpose: This study aimed to determine the associations between the phase angle (PhA), extracellular water-to-intracellular water ratio (ECW/ICW), physical activity levels (PALs) measured using the doubly labeled water (DLW) method, and the time spent engaging in physical activities of varying intensities in older adults living in Japan.
Methods: This study was part of the Kyoto-Kameoka prospective cohort study of older adults. The PhA and ECW/ICW ratio were measured using a multi-frequency bioelectrical impedance analysis device.
J Phys Chem B
August 2025
Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, P. R. China.
The studies on the orientational distribution of free O-H groups at the air-water interface have sparked an ongoing scientific debate, giving rise to three compelling theoretical frameworks: the first proposes a stepwise angular distribution; the second hypothesizes a Gaussian pattern; while the third suggests an exponential decay in orientation probabilities. The challenges of understanding the orientation of free O-H groups often stem from insufficient consideration of their conformational states. For instance, a free O-H group can adopt one of two distinct configurational states: (1) the "doubly free" state, termed as -HOH-, where neither of the two O-H groups in a water molecule participates in hydrogen bonding, and (2) the "mixed" state, termed as -HOH-, in which one O-H group remains free while the other engages in hydrogen bonding.
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