Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

Karnoukhova V.; Fedyanin I.; Dubasova E.; Aleksei A. Anisimov; Ivan V. Ananyev

doi:10.1016/j.mencom.2023.04.018

Публикации

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Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

Mendeleev Communications. 2023. Vol. 33. No. 3. P. 353–356.

Karnoukhova V., Fedyanin I., Dubasova E., Aleksei A. Anisimov, Ivan V. Ananyev

Научное направление: Химия

Язык: английский

Полный текст

DOI

Ключевые слова: virial topological analysis molecular crystals chemical bonding

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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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Molecular dynamic study of pressure fluctuations spectrum in plasma

Быстрый Р. Г., Journal of Physics: Conference Series 2015 Vol. 653 No. 01-2154 P. 1–5

Pressure of plasma is calculated by using classical molecular dynamics method. The formula based on virial theorem was used. Spectrum pressure's fluctuations of singly ionized non-ideal plasma are studied. 1/f-like spectrum behavior is observed. In other words, flicker noise is observed in fluctuations of pressure equilibrium non-ideal plasma. Relations between the obtained result and pressure ...

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