Dimethylammonium magnesium formate, [(CH)NH][Mg(HCOO)] or DMAMgF, is a model used to study high temperature hybrid perovskite-like dielectrics. This compound displays an order-disorder phase transition at about 260 K. Using multifrequency electron spin resonance in continuous wave and pulsed modes, we herein present the quantum dynamics of the Mn ion probe in DMAMgF. In the high temperature paraelectric phase, we observe a large distribution of the zero field splitting that is attributed to the high local disorder and further supported by density functional theory computations. In the low temperature ferroelastic phase, a single structure phase is detected and shown to contain two magnetic structures. The complex electron paramagnetic resonance signals were identified by means of the Rabi oscillation method combined with the crystal field kernel density estimation.
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http://dx.doi.org/10.1063/5.0046984 | DOI Listing |
Sci Rep
January 2025
Laboratory of Pharmacology, Department of Pharmacy, Faculty of Pharmaceutical Sciences, Tokyo University of Science, Chiba, Japan.
Recently, exposure to sounds with ultrasound (US) components has been shown to modulate brain activity. However, the effects of US on emotional states remain poorly understood. We previously demonstrated that the olfactory bulbectomized (OBX) rat depression model is suitable for examining the effects of audible sounds on emotionality.
View Article and Find Full Text PDFPolymers (Basel)
January 2025
Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Molecular simulations offer valuable insights into thermosetting polymers' microstructures and interactions with small molecules, aiding in the development of advanced materials. In this study, we design two cyanate resin models featuring monomers of different sizes and employ a previously developed method to generate crosslinked structures. We then analyze their crosslinking processes and physicochemical properties.
View Article and Find Full Text PDFPharmaceuticals (Basel)
January 2025
Department of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka 72388, Saudi Arabia.
Fructose-driven metabolic disorders, such as obesity, non-alcoholic fatty liver disease (NAFLD), dyslipidemia, and type 2 diabetes, are significant global health challenges. Ketohexokinase C (KHK-C), a key enzyme in fructose metabolism, is a promising therapeutic target. α-Mangostin, a naturally occurring prenylated xanthone, has been identified as an effective KHK-C inhibitor, prompting exploration of its analogs for enhanced efficacy.
View Article and Find Full Text PDFMolecules
January 2025
School of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China.
The dissolution mechanism of YbOF in a fluoride-containing (LiF-CaF) molten salt is the basis for analyzing the structure of the resulting medium and optimizing the electrolytic preparation of rare-earth Yb alloys. In this study, isothermal saturation was used to analyze solubility changes of YbOF in the (LiF-CaF). system.
View Article and Find Full Text PDFMolecules
January 2025
School of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, China.
This study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and ()-3-(2-(1-benzo[]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9-carbazole (BIMC). Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies.
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