Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Yuri I. Naberukhin"'
Publikováno v:
Radioelectronics. Nanosystems. Information Technologies.. 13:149-156
Autocorrelation function of the particle velocity Z(t) is calculated using the molecular dynamics method in the models of liquid argon and water. The large size of the models (more than a hundred thousand particles) allowed us to trace these function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa2688af9536e2746f27e8c755ff0a0d
https://doi.org/10.17725/rensit.2021.13.149
https://doi.org/10.17725/rensit.2021.13.149
Publikováno v:
Radioelectronics. Nanosystems. Information Technologies. 12:69-80
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfb07e532e0d8f1b399fc1b4bcaa9b39
https://doi.org/10.17725/rensit.2020.12.069
https://doi.org/10.17725/rensit.2020.12.069
Publikováno v:
Structural Chemistry. 22:459-463
Molecular dynamics simulation of the system containing 3,456 water molecules in the cubic periodic box was performed. Virtual temperatures were 261 and 297 K. Hydrogen bond networks of water computer models were coloured with respect to hydrogen bond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ad737ec290194639d74b37712228a15
https://doi.org/10.1007/s11224-011-9766-3
https://doi.org/10.1007/s11224-011-9766-3
Autor:
Yuri I. Naberukhin, Yuri Ya. Efimov
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 78:617-623
Potential of hydrogen bond is the function which relates its energy to geometrical parameters of hydrogen bridge: its length R(O…O) and angles between direction O…O and OH group [ φ (H–O…O)] and/or lone pair of proton accepting oxygen atom [
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4a8de62d260c3c4ee40cdbbd81abfff
https://doi.org/10.1016/j.saa.2010.11.035
https://doi.org/10.1016/j.saa.2010.11.035
Publikováno v:
The Journal of Chemical Physics. 102:4981-4986
Mutual arrangement of large volume atomic cells (defined as the Voronoi polyhedra) is investigated in molecular dynamics models of Lennard‐Jones liquid, crystal and amorphous solid by the percolation theory methods on the Delaunay network. In addit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2fb520e70ad28242096e6079efab248
https://doi.org/10.1063/1.469547
https://doi.org/10.1063/1.469547
Autor:
Yuri I. Naberukhin, Yuri Ya. Efimov
Publikováno v:
Faraday Discussions of the Chemical Society. 85:117
The assumption of the existence in liquids of the continual distribution of configurations and energies of hydrogen bonds leading to the distribution of frequencies of OH oscillators perturbed by them allows one to construct a complete theory of stre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1236f23c6f3ac88524b13c527d756fdf
https://doi.org/10.1039/dc9888500117
https://doi.org/10.1039/dc9888500117