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Average Time-Delays for the Scattering of O Atoms from O Molecules.
J Chem Theory Comput
January 2025
Laboratoire ICB, UMR-6303 CNRS/uB, Université de Bourgogne, 9 avenue Alain Savary, 21078 Cedex Dijon, France.
We report full quantum-computed average microcanonical, initial state-specific, and canonical cumulative time-delays associated with the O + O scattering, presented as a function of total energy (in relation to an idealized molecular beam experiment) or temperature (for the properties of the gas phase in bulk conditions). We show that these quantities are well-defined and computable, with a temperature-dependent (canonical) time-delay presenting a smooth, monotonic decreasing behavior with temperature, despite an energy-dependent (microcanonical) time-delay of apparent chaotic character. We discuss differences in behavior when considering isotopic variations, O + OO and O + OO, with respect to the reference process O + OO and reveal a greater magnitude of the cumulative time-delay when genuinely reactive events can take place, in the presence of O.
View Article and Find Full Text PDFHigh selectivity, capacity and stability for electrochemical lithium extraction on boron-doped HMnO by tailoring lattice constant and intercalation energy.
Water Res
January 2025
State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, PR China; College of Environment and Resources, Xiangtan University, Xiangtan, Hunan 411105, PR China. Electronic address:
A sustainable supply of lithium from salt-lake brines is necessary due to the surge in demand of the lithium-battery market. However, the presence of coexisting ions, particularly Na, poses a significant challenge due to the similarities in charge, electronic structure, and hydrated size. The electrochemical system with manganese (Mn)-based lithium-ion (Li) sieves electrodes is a promising method for Li recovery, but often suffers from geometric configuration distortion, which reduces their selectivity and capacity.
View Article and Find Full Text PDFOptimizing Suitable Mechanical Properties for a Biocompatible Beta-Titanium Alloy by Combining Plastic Deformation with Solution Treatment.
Materials (Basel)
November 2024
Department of Metallic Materials Processing and Ecometallurgy, University POLITEHNICA of Bucharest, 060042 Bucharest, Romania.
The microstructural and mechanical features were investigated for the alloy Ti-36.5Nb-4.5Zr-3Ta-0.
View Article and Find Full Text PDFComparative study of a microdosimetric biological weighting function for RBEmodeling in particle therapy with a solid state SOI microdosimeter.
Phys Med Biol
January 2025
Centre for Medical Radiation Physics, University of Wollongong, Wollongong, NSW 2522, Australia.
the recently developed V79-RBEbiological weighting function (BWF) model is a simple and robust tool for a fast relative biological effectiveness (RBE) assessment for comparing different exposure conditions in particle therapy. In this study, the RBEderived by this model (through the particle and heavy ion transport code system (PHITS) simulatedspectra) is compared with values of RBEusing experimentally derivedspectra from a silicon-on-insulator (SOI) microdosimeter.experimentally measuredspectra are used to calculate an RBEvalue utilizing the V79-RBEBWF model as well as the modified microdosimetric kinetic model (MKM) to produce an RBE-vs-trend for a wide range of ions.
View Article and Find Full Text PDFDiscovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J Med Chem
December 2024
China-New Zealand Joint Laboratory of Biomedicine and Health, State Key Laboratory of Respiratory Disease, Guangdong Provincial Key Laboratory of Biocomputing, Institute of Drug Discovery, Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences, No. 190 Kaiyuan Avenue, Guangzhou 510530, China.
Pan-BD2 inhibitors have been shown to retain an antileukemia effect and display less dose-limiting toxicities than pan-BET inhibitors. However, it is necessary to consider the potential off-target toxicity associated with the inhibition of four BET BD2 proteins. To date, no BRD4 BD2 domain selective inhibitor has been reported.
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