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http://dx.doi.org/10.1007/s00464-021-08623-7 | DOI Listing |
Phys Chem Chem Phys
September 2025
Department of Chemistry and Sustainable Technology, University of Eastern Finland, Joensuu Campus, Yliopistokatu 7, FI-80100, Joensuu, Finland.
Accurate thermodynamic calculations for aluminum alkyls require proper treatment of low-frequency vibrations poorly described by the harmonic approximation (HA). Here, we present a systematic investigation of hindered rotation and out-of-plane bending in aluminum trichloride (ATC) and its methyl derivatives, employing advanced computational methods to perform anharmonic entropy corrections, such as torsional eigenvalue summation (TES), the extended two-dimensional torsion method (E2DT), the multi-structural approximation with torsional anharmonicity (MS-T), and Fourier grid Hamiltonian (FGH). Our results reveal distinct structure-dependent behaviors: monomers exhibit near-free methyl rotations where the HA overestimates entropy by 20-30 J K mol, while dimers show more hindered rotations adequately described by the HA around room temperature.
View Article and Find Full Text PDFTurk J Pharm Sci
September 2025
İstanbul University Faculty of Pharmacy, Department of Pharmaceutical Chemistry, İstanbul, Türkiye.
Objectives: This study focused on synthesizing and characterizing novel thiosemicarbazide derivatives containing a 1,2,4-triazole moiety and evaluating their antimicrobial activity against several bacterial strains. The research aimed to identify key structural features that enhance antimicrobial efficacy through structure-activity relationship analysis and identify the minimum inhibitory concentration (MIC) of the most potent compounds to assess their potential for further development as antimicrobial agents.
Materials And Methods: Nine novel thiosemicarbazide derivatives containing a 1,2,4-triazole moiety were synthesized by reacting 1,2,4-triazole derivatives with thiosemicarbazide precursors, and the products were characterized using infrared spectroscopy, proton nuclear magnetic resonance (H-NMR), carbon-13 nuclear magnetic resonance (C-NMR) spectroscopy, and elemental analysis.
Water Res
August 2025
School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, China. Electronic address:
Global phosphorus (P) resources are facing a depletion crisis, and pyrolysis of P-rich sewage sludge (SS) offers significant resource potential. Optimizing pyrolysis conditions remains key yet challenging for enhancing P retention and bioavailability. This study conducted a correlation-prediction-causation integrated framework (CPCIF) to investigate how heating temperature (HT), heating rate (HR), and retention time (RT) influence total P enrichment rate (BTPE), relative inorganic P transformation rate (BITP), and relative apatite P transformation rate (BAIP) from SS to biochar during pyrolysis.
View Article and Find Full Text PDFBlood Rev
August 2025
Department of Medicine, Stellenbosch University, Faculty of Medicine and Health Sciences, Tygerberg Campus, South Africa. Electronic address:
Clinicians need a good understanding of available tools to diagnose iron deficiency (ID). Interpretation of commonly used laboratory tests can be challenging due to the dynamic nature of iron homeostasis and concurrent inflammation, which influence results. The misinterpretation of iron studies, inconsistencies in ID diagnostic guidelines, and low awareness of non-anaemic ID may lead to missed diagnoses and opportunities for treatment.
View Article and Find Full Text PDFAppl Radiat Isot
September 2025
Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH), 30 Reactorului Str., PO Box MG-6, Magurele, Ilfov County, RO-077125, Romania. Electronic address:
In this work we study the effect of the matrix of the source on the spectrum and on the full energy peak efficiency for low energy photons. Using realistic simulations carried out with PENELOPE 2018, including detector resolution, we show that small angle Compton scattering does contribute to the peak count rate, implying the dependence of the matrix effects on the linear attenuation coefficient μ and also on the scattering cross section. We show that the effect of Compton scattering can be removed from the apparent peak, resulting a "clean" peak depending only on μ.
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