Zobrazeno 1 - 10
of 22
pro vyhledávání: '"E. M. Demianenko"'
Publikováno v:
Фізика і хімія твердого тіла, Vol 19, Iss 1, Pp 74-78 (2018)
A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31
Externí odkaz:
https://doaj.org/article/bab7e8544e8c4b7c928ef99343eeba7e
Autor:
A. G. Grebenyuk, M. I. Terets, A. A. Kravchenko, V. V. Lobanov, M. G. Portna, E. M. Demianenko
Publikováno v:
Himia, Fizika ta Tehnologia Poverhni. 12:358-364
The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set 6-31++G(d,p) within the cont
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2fc3be4993a195da5e2aca30e170cbb6
https://doi.org/10.15407/hftp12.04.358
https://doi.org/10.15407/hftp12.04.358
Publikováno v:
Фізика і хімія твердого тіла, Vol 22, Iss 1, Pp 94-100 (2021)
Quantum chemical simulation of the adsorption of N acetylneuraminic acid (NANA) on the surface of silica with the participation of the fructose molecule by the method of density functional theory B3LYP, 6-31G (d, p) was done. The influence of the sol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0199f13fb11b5ce9a8c3583080669856
https://doi.org/10.15330/pcss.22.1.94-100
https://doi.org/10.15330/pcss.22.1.94-100
Publikováno v:
ACS Omega
ACS Omega, Vol 6, Iss 6, Pp 4227-4235 (2021)
ACS Omega, Vol 6, Iss 6, Pp 4227-4235 (2021)
An important aspect of molecular mechanics simulations of a protein structure and ligand binding often involves the generation of reliable force fields for nonstandard residues and ligands. We consider the aminoacyl-tRNA synthetase (AaRS) system that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d62a13c961b12a987736aee73937ce8a
http://europepmc.org/articles/PMC7906584
http://europepmc.org/articles/PMC7906584
Publikováno v:
Surface. 12:20-35
Quantum chemical modeling of orthophosphoric acid adsorption sites on the hydrated surface of anatase was performed by the method of density functional theory (exchange-correlation functional PBE0, basis set 6-31 G(d,p)). The influence of the aqueous
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a360008c600ae07eb981b6699c1e29bd
https://doi.org/10.15407/surface.2020.12.020
https://doi.org/10.15407/surface.2020.12.020
Publikováno v:
Himia, Fizika ta Tehnologia Poverhni. 11:420-428
Nowadays, it is relevant to study the processes that occur at the boundary of biomolecule (cell)-nanoparticle phase distribution. There is a growing interest in studying the interaction of ultrafine silica (UFC) with saccharides, in particular glucos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98306774f8f8dc892659af5b6434e00e
https://doi.org/10.15407/hftp11.03.420
https://doi.org/10.15407/hftp11.03.420
Autor:
M. I. Terets, Yu. I. Sementsov, S. V. Zhuravskyi, S. M. Makhno, E. M. Demianenko, O. A. Cherniuk, Mykola T. Kartel, V. V. Lobanov
Publikováno v:
Applied Nanoscience. 10:4797-4807
The interaction of the epoxy component of fiberglass with the surface of a nanocarbon filler (multilayer carbon nanotubes) was investigated by experimental and quantum-chemical methods. It is shown that when the multilayer carbon nanotubes are introd
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a8e3f3c7527ffa68d0f2d9c117713bb
https://doi.org/10.1007/s13204-020-01448-1
https://doi.org/10.1007/s13204-020-01448-1
Autor:
Yu. I. Sementsov, V. S. Kuts, E. M. Demianenko, A. G. Grebenyuk, S. M. Makhno, Mykola T. Kartel, M. I. Теrets
Publikováno v:
Himia, Fizika ta Tehnologia Poverhni. 10:355-366
By the density functional theory method with the exchange-correlation functional B3LYP, the basis set 6-31G(d,p) and Grimme dispersion corrections, the energy values has been calculated of intermolecular interaction between adjacent polyamide fragmen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6e3e5f2f0278b3013c95369ae427f889
https://doi.org/10.15407/hftp10.04.355
https://doi.org/10.15407/hftp10.04.355
Autor:
E. M. Demianenko, V. S. Kuts, V. V. Lobanov, Yu. I. Sementsov, M. I. Terets, Mykola T. Kartel
Publikováno v:
Surface. 11:484-495
The energy values have been calculated by the density functional theory with the exchange-correlation functional B3LYP, the basic set 6-31G(d,p) and Grimme dispersion corrections of covalent bonds in a free molecule of dioligomer e−aminocaproic aci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16ebf1ab5a870d710ee020c295434e19
https://doi.org/10.15407/surface.2019.11.484
https://doi.org/10.15407/surface.2019.11.484
Autor:
M. I. Terets, L. M. Kokhtych, A. G. Grebenyuk, S. V. Zhuravsky, Yu. I. Sementsov, E. M. Demianenko, V. S. Kuts, O. A. Сhernyuk, Mykola T. Kartel
Publikováno v:
Himia, Fizika ta Tehnologia Poverhni. 10:75-86
The results of the study on the properties of carbon nanotubes-polymer nanocomposites have shown that the use of nanotubes (CNT) to fill the polymer matrices of different species significantly alter their physical properties compared to the original
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::32186202f705028b80fb54e1f50512ac
https://doi.org/10.15407/hftp10.01.075
https://doi.org/10.15407/hftp10.01.075