Publications by authors named "Kateryna Sykina"

Solid-state (77)Se NMR measurements, first-principles molecular dynamics and DFT calculations of NMR parameters were performed to gain insight into the structure of selenium-rich GexSe(1-x) glasses. We recorded the fully-relaxed NMR spectra on natural abundance and 100% isotopically enriched GeSe4 samples, which led us to reconsider the level of structural heterogeneity in this material. In this paper, we propose an alternative procedure to initialise molecular dynamics runs for the chalcogenide glasses.

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(77)Se NMR parameters for three prototypical crystalline compounds (As2Se3, As4Se4 and As4Se3) have been determined from solid-state NMR spectra in the framework of an investigation concerning AsxSe(1-x) glass structure understanding. Density functional NMR calculations using the gauge including projector augmented wave methodology have been performed on X-ray and optimized crystal structures for a set of selenium-based crystals. These theoretical results have been combined with the experimental data in order to achieve a precise assignment of the spectral lines.

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Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal (95)Mo NMR experiments. Within a molecular approach, the effects of major computational parameters, i.

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