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Plasma-Derived Atomic Hydrogen Enables Eley-Rideal-Type CO Methanation at Low Temperatures.
JACS Au
January 2025
Department of Mechanical Engineering, Tokyo Institute of Technology, Tokyo 152-8550, Japan.
Activating H molecules into atomic hydrogen and utilizing their intrinsic chemical reactivity are important processes in catalytic hydrogenation. Here, we have developed a plasma-catalyst combined system that directly provides atomic hydrogen from the gas phase to the catalytic reaction to utilize the high energy and translational freedom of atomic hydrogen. In this system, we show that the temperature of CO methanation over Ni/AlO can be dramatically lower compared to thermal catalysis.
View Article and Find Full Text PDFExploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations.
Front Chem
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Department of Pharmaceutical Medicinal Chemistry and Drug Design, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, Egypt.
Human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections represent critical global health challenges due to the high morbidity and mortality associated with co-infections. HIV, the causative agent of acquired immunodeficiency syndrome (AIDS), infects 4,000 people daily, potentially leading to 1.2 million new cases by 2025, while HCV chronically affects 58 million people, causing cirrhosis and hepatocellular carcinoma.
View Article and Find Full Text PDFIntramolecular charge transfer assisted multi-resonance thermally activated delayed fluorescence emitters for high-performance solution-processed narrowband OLEDs.
Chem Sci
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Department Key Laboratory of Rubber-Plastics, Ministry of Education/Shandong Provincial Key Laboratory of Rubber-Plastics, School of Polymer Science and Engineering, Qingdao University of Science & Technology Qingdao 266042 P. R. China
Multi-resonance thermally activated delayed fluorescence (MR-TADF) emitters have been actively employed in high-resolution solution-processed organic light emitting diodes (OLEDs) due to their excellent color purity. Nonetheless, they are always confronted with intrinsic slow spin flip of triplet excitons, impeding the electroluminescence properties, especially in non-sensitized OLEDs. Herein, we constructed intramolecular charge transfer (ICT) assisted MR-TADF emitters by grafting donor-acceptor-type moieties with a - or -substitution as a pendant on an organoboron multi-resonance core.
View Article and Find Full Text PDFChatbot-assisted quantum chemistry for explicitly solvated molecules.
Chem Sci
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Department of Chemistry, Emory University Atlanta GA 30322 USA
Advanced computational chemistry software packages have transformed chemical research by leveraging quantum chemistry and molecular simulations. Despite their capabilities, the complicated design and the requirement for specialized computing hardware hinder their applications in the broad chemistry community. Here, we introduce AutoSolvateWeb, a chatbot-assisted computational platform that addresses both challenges simultaneously.
View Article and Find Full Text PDFRecent Advances in Tetra-Coordinate Boron-Based Photoactive Molecules for Luminescent Sensing, Imaging, and Anticounterfeiting.
Precis Chem
January 2025
Key Laboratory of Applied Surface and Colloid Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, P. R. China.
Tetra-coordinate boron-based fluorescent materials hold considerable promise across chemistry, biology and materials science due to their unique and precisely tunable optoelectronic properties. The incorporation of the heteroatom boron (B) enables these materials to exhibit high luminescence quantum yields, adjustable absorption and emission wavelengths, and exceptional photostability. This review examines the molecular design and applications of tetra-coordinate boron-based photoactive molecules, highlighting their roles in fluorescence sensing, anticounterfeiting, and imaging.
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