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Mechanism of Antiradical Activity of Newly Synthesized 4,7-Dihydroxycoumarin Derivatives-Experimental and Kinetic DFT Study
(MDPI, Basel, 2021)
Coumarin derivatives have proven beneficial biological activities, but the mechanism of their radical scavenging potency is not fully understood. In this study, the antiradical capacity of two newly synthesized ...
Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study
(IOP Publishing Ltd, Bristol, 2021)
We are witnessing a change of paradigm from the conventional top-down to the bottom-up fabrication of nanodevices and particularly optoelectronic devices. A promising example of the bottom-up approach is self-assembling ...
Superior hardness and stiffness of diamond nanoparticles
(Pergamon-Elsevier Science Ltd, Oxford, 2020)
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional ...
Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives
(MDPI, Basel, 2022)
In this contribution, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine are characterized spectroscopically (IR and NMR), chromatographically (UHPLC-DAD), and ...
Tunnel junction sensing of TATP explosive at the single-molecule level
(RSC, 2023)
Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist
attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of
current sensing ...
Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud
(MDPI, Basel, Switzerland, 2023)
Coumarins represent a broad class of compounds with pronounced pharmacological properties and therapeutic potential. The pursuit of the commercialization of these compounds requires the establishment of controlled and ...
Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex
(MDPI, 2023)
Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) ...