Chemodivergent spirocyclization of 2-sec-aminobenzilidene imidazolones: Lewis versus Brønsted acids catalysis

Публикации

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Chemodivergent spirocyclization of 2-sec-aminobenzilidene imidazolones: Lewis versus Brønsted acids catalysis

Advanced Synthesis and Catalysis. 2022. Vol. 364. No. 9. P. 1587–1595.

Ivanov D., Zaitseva E., Smirnov A., Rustamova D., Михайлов А. А., Sycheva M., Gluschenko D., Baleeva N., Baranov M.

Научное направление: Химия

Язык: английский

DOI

Understanding the electric double layer at electrode–electrolyte interfaces, Part III: crystallographic-face dependence of silver capacitance in aqueous NaF solutions

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Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...

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