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Artificial Neural Network-Based Validation, DFT, Thermal and Biological Evaluation of 4-Aminoantipyrine-Derived Ru(III) Complexes.
Appl Biochem Biotechnol
January 2025
Department of Physics, Govt. Polytechnic College, Nagercoil, 629004, India.
New methodologies have been evaluated for validating analytical characterization with artificial neural networks (ANNs). Compared to previous machine learning models, these provide more accurate and automated results with high testing accuracy. The Schiff base ruthenium complexes used in the proposed study were synthesized using 4-aminoantipyrine derivatives.
View Article and Find Full Text PDFPromising mechanical, electronic and piezoelectric properties of grapheneplus-like BCN monolayer: insights from first-principles.
Phys Chem Chem Phys
January 2025
Department of Physics, Zhejiang Sci-Tech University, Hangzhou, Zhejiang 310018, People's Republic of China.
Two-dimensional (2D) carbon allotropes, together with their binary and ternary counterparts, have attracted substantial research interest due to their peculiar geometries and properties. Among them, grapheneplus, a derivative of penta-graphene, has been proposed to exhibit unusual mechanical and electronic behaviour. In this work, we perform a comprehensive first-principles study on its isoelectronic and isostructural analogue, a grapheneplus-like BCN (gp-BCN) monolayer.
View Article and Find Full Text PDFNatural promising daphnane diterpenoids: An integrated review of their sources, structural classification, biological activities, and synthesis.
Phytochemistry
January 2025
Institute of Clinical Medical Sciences & Department of Pharmacy, China-Japan Friendship Hospital, Beijing, 100029, China. Electronic address:
Daphnane diterpenoids, as one of the representative types of diterpenoid compounds with rich structural diversity and significant biological activities, have an uncommon 5/7/6 tricyclic skeleton mainly found in species of Thymelaeaceae and Euphorbiaceae families. Due to the unique peculiarity of the framework and remarkable pharmacological activities, over the past three decades, novel structures have been continuously discovered and more structural subtypes have been derived. However, there is always a lack of a unified and convincing structural classification strategy for the summary of daphnane diterpenoids, which affects the in-depth and systematic research of pharmaceutical chemists and pharmacologists.
View Article and Find Full Text PDFRationalization of the structural, electronic and photophysical properties of silver(I) halide -picolylamine hybrid coordination polymers.
Dalton Trans
January 2025
Consiglio Nazionale delle Ricerche, Istituto per la Sintesi Organica e la Fotoreattività (CNR-ISOF), Via Piero Gobetti 101, 40129 Bologna, Italy.
Hybrid coordination polimers based on AgX (with X = Cl, Br) and 2-, 3-, 4-picolylamine ligands, obtained by means of solvent-free methods, show peculiar luminescence properties that are strongly influenced by their structural motif, which in turn is defined by the adopted isomer of the ligand. A comprehensive study, combining photophysical methods and DFT calculations, allowed to rationalize the emissive behaviour of such hybrid coordination polymers in relation to their crystal structures and electronic properties. By means of luminescence measurements at variable temperatures, the nature of the emissive excited states and their deactivation dynamics was interpreted, revealing XMLCT transitions in the [(AgX)(2-pica)] compounds, a TADF behaviour in the case of 3-pica derivatives, and a dual emission at room temperature for the [(AgX)(4-pica)] family.
View Article and Find Full Text PDFDirect Observation of Anisotropic Coulomb Interaction in a Topological Nodal Line Semimetal.
Adv Sci (Weinh)
January 2025
Department of Physics, Chung-Ang University, Seoul, 06974, Republic of Korea.
The fundamental characteristics of collective interactions in topological band structures can be revealed by the exploration of charge screening in topological materials. In particular, distinct anisotropic screening behaviors are predicted to occur in Dirac nodal line semimetals (DNLSMs) due to their peculiar anisotropic low-energy dispersion. Despite the recent extensive theoretical research, experimental observations of exotic charge screening in DNLSMs remain elusive, which is partly attributed to the coexisting trivial bands near the Fermi energy.
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