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High-Throughput Drug Stability Assessment via Biomimetic Metalloporphyrin-Catalyzed Reactions Using Laser-Assisted Rapid Evaporative Ionization Mass Spectrometry (LA-REIMS).
Pharmaceutics
September 2024
Department of Chemical and Environmental Process Engineering, Budapest University of Technology and Economics, Műegyetem rakpart 3, H-1111 Budapest, Hungary.
Building extensive drug candidate libraries as early in the development pipeline as possible, with high-throughput in vitro absorption, distribution, metabolism, and excretion (ADME) profiling, is crucial for the selection of lead compounds to guide subsequent research and production phases. Traditionally, the analysis of metabolic stability assays heavily relies on high-throughput LC-MS/MS (liquid chromatography tandem mass spectrometry) techniques to meet with the lead profiling demands. Laser-assisted rapid evaporative ionization mass spectrometry (LA-REIMS) is a quick and efficient technique for characterizing complex biological samples without laborious sample preparation.
View Article and Find Full Text PDFThe Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbVSb Kagome Compound: Ab initio Approach.
ChemistryOpen
January 2025
Department of Physics, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh.
We studied the RbVSb kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbVSb. The Born stability criterion shows that pure RbVSb is mechanically stable.
View Article and Find Full Text PDFNew semiconducting KMgSiH (H = Cl & Br) halides have been investigated via DFT approach; their mechanical, optical, and structural properties were studied in detail.
Sci Rep
October 2024
Department of Chemistry, Bacha Khan University, Charsadda, Pakistan.
Article Synopsis
- - Researchers are shifting away from lead-based perovskite materials due to toxicity issues and instability, focusing instead on potassium-based compounds like KMgSiCl and KMgSiBr.
- - The study confirms the structural and thermodynamic stability of these new materials, with band gaps measured at 2.42 eV for KMgSiCl and 1.88 eV for KMgSiBr.
- - Both compounds are found to be brittle and anisotropic, making them viable candidates for use in optoelectronic devices like solar cells and detectors, with KMgSiBr showing response to visible light and KMgSiCl having higher optical conductivity.
Effects of Rubber Core on the Mechanical Behaviour of the Carbon-Aramid Composite Materials Subjected to Low-Velocity Impact Loading Considering Water Absorption.
Materials (Basel)
August 2024
Department of Strength of Materials, Faculty of Industrial Engineering and Robotics, National University of Science and Technology Politehnica Bucharest, 313 Splaiul Independentei, 060042 Bucharest, Romania.
Article Synopsis
- The study examines the impact of environmental factors on the mechanical properties of carbon-aramid hybrid composite materials, particularly focusing on moisture absorption and temperature effects.
- It compares the low-velocity impact behavior of composites with and without a rubber core, testing them at energies of 25 J and 50 J, and evaluates differences between wet and dried specimens.
- Key findings indicate that wet specimens without a rubber core absorbed 16% less impact energy than dried ones, while the wet specimens with a rubber core showed significant degradation, with a 53.26% reduction in absorbed impact energy after prolonged water exposure.
The eXact integral simplified time-dependent density functional theory (XsTD-DFT).
J Chem Phys
May 2024
Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany.
In the framework of simplified quantum chemistry methods, we introduce the eXact integral simplified time-dependent density functional theory (XsTD-DFT). This method is based on the simplified time-dependent density functional theory (sTD-DFT), where all semi-empirical two-electron integrals are replaced by exact one- and two-center two-electron integrals, while other approximations from sTD-DFT are kept. The performance of this new parameter-free XsTD-DFT method was benchmarked on excited state and (non)linear response properties, including ultra-violet/visible absorption, first hyperpolarizability, and two-photon absorption (2PA).
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