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Author

S. Katsyuba

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2 papers indexed here

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Sep 2026

Structural flexibility and hydrogen bonding of aqueous vitamin C: Raman and UV spectroscopic and computational insights.

Raman and UV spectroscopic experiments, supported by quantum mechanical modeling of the conformations, vibrational and electronic absorption spectra, and optical rotation of aqueous vitamin C, reveal qualitative differences in the conformational behavior and hydrogen bonding of its neutral form, ascorbic acid AH2, and...

S. Katsyuba, Tatiana P. Gerasimova, A. Saitova et al. · 0 citations
Open access Sep 2026

Vibrational Spectra, Conformations, and Optical Rotation of Aqueous Amino Acids: Zwitterions of L-Alanine and L-Valine.

We demonstrate that an efficient computational protocol for accurate quantum mechanical (QM) modeling of IR and Raman spectra of condensed-phase systems is applicable to aqueous zwitterions of L-alanine and L-valine. The approach is based on generating energetically low-lying cluster structures consisting of the solute...

S. Katsyuba, T. Burganov, Tatiana P. Gerasimova et al. · 0 citations

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