Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Yu. V. Novakovskaya"'
Publikováno v:
Physical Review A. 107
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6c3ceb3c7a80083d5c4d3f34e2b3ba
https://doi.org/10.1103/physreva.107.032812
https://doi.org/10.1103/physreva.107.032812
Publikováno v:
Russian Chemical Bulletin. 69:1449-1454
Structure-energetic and dynamic characteristics of graphite oxide model segments, as a basic element of which the C54 fragment of a carbon sheet was taken, and their hydration complexes involving a restricted number of water molecules are analyzed. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::357af5dc53b24622518bcafaf5a56c04
https://doi.org/10.1007/s11172-020-2922-4
https://doi.org/10.1007/s11172-020-2922-4
Autor:
Yu. V. Novakovskaya
Publikováno v:
Physics of Wave Phenomena. 28:161-167
Results obtained in nonempirical simulations of neutral and positively charged (H2O)n water clusters with n up to 20 in the ground and excited electronic states carried out with the use of the second order Moller–Plesset perturbation theory and con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc0443c56f5f4544d43d0fd09310689a
https://doi.org/10.3103/s1541308x20020120
https://doi.org/10.3103/s1541308x20020120
Autor:
Yu. V. Novakovskaya, E. A. Shilyaeva
Publikováno v:
Russian Journal of Physical Chemistry A. 93:1908-1917
A comparison of the experimental IR absorption spectrum of the synthesized graphite oxide specimen with the calculated (using ab initio approaches) spectra of CnOmHk model systems containing the basic C54 fragment of the graphite layer and various mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::418126774dcf337d56589bb497bb2851
https://doi.org/10.1134/s0036024419100273
https://doi.org/10.1134/s0036024419100273
Publikováno v:
Doklady Physical Chemistry. 479:47-51
For the first time, in F-structures of liquid monoethanolamine that were constructed by molecular dynamics simulations at various temperatures, repetition of structural triangles formed by hydrogen-bonded coordinating atoms (O and N) was revealed. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::126585fab936d1eea1a79ae9e41ebca9
https://doi.org/10.1134/s0012501618030016
https://doi.org/10.1134/s0012501618030016
Autor:
Yu. V. Novakovskaya, A. S. Bednyakov
Publikováno v:
Doklady Chemistry. 471:307-310
For the first time, nonempirical modeling of water clusters composed of several fused molecular rings supplemented with the theoretical analysis of quantum states of the systems provided grounds for clarifying the conditions when consistent shifts of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d544042f968ae23a50f4052e816a812d
https://doi.org/10.1134/s0012500816110021
https://doi.org/10.1134/s0012500816110021
Autor:
Yu. V. Novakovskaya, A. S. Bednyakov
Publikováno v:
Russian Journal of Physical Chemistry A. 90:1813-1821
Probable paths of consistent shifts of bridge protons within the hexamolecular rings of dodecamer water cluster at different arrangement of neighboring molecules are determined. As with individual rings, consistent shifts of protons in molecular cage
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::164033d1183d2176a3bafbabce8b64df
https://doi.org/10.1134/s0036024416090041
https://doi.org/10.1134/s0036024416090041
Autor:
Yu. V. Novakovskaya, M. N. Rodnikova
Publikováno v:
Russian Journal of Physical Chemistry A. 90:809-816
Structures and energy characteristics of clusters composed of monoethanolamine molecules are analyzed using the results of quantum chemical calculations carried out at the density functional level (DFT-B3LYP/6-31G(d,p)) and in the second order of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5360d4d93670c1102faced68392bc89
https://doi.org/10.1134/s0036024416040233
https://doi.org/10.1134/s0036024416040233
Autor:
Yu. V. Novakovskaya, A. V. Vorontsov
Publikováno v:
Doklady Chemistry. 467:69-72
Ab initio modeling of Cn clusters comprising up to 250 atoms and having a diamond core revealed stable primary surface elements of nondiamond nature. At large local curvature of the surface, pentaatomic rings dominate. At a smaller local curvature, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ce35b340c6a2374f31ccb6860357dee
https://doi.org/10.1134/s0012500816030071
https://doi.org/10.1134/s0012500816030071
Autor:
Yu. V. Novakovskaya, M. N. Rodnikova
Publikováno v:
Doklady Physical Chemistry. 467:60-62
Possible motives of the inherent structure of liquid monoethanolamine determined by the peculiarities of the hydrogen-bond network in the absence of thermal perturbations have been analyzed for the first time based on the results of quantum-chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::493d4d4ae94831e4fc71483393f5ded9
https://doi.org/10.1134/s0012501616040047
https://doi.org/10.1134/s0012501616040047