Zobrazeno 1 - 10
of 112
pro vyhledávání: '"Imre Bakó"'
Publikováno v:
ACS Omega, Vol 9, Iss 18, Pp 20331-20337 (2024)
Externí odkaz:
https://doaj.org/article/fd0f355477904dbeb549664dd2eabb5d
Publikováno v:
Molecules, Vol 29, Iss 10, p 2205 (2024)
In this work, comprehensive ab initio quantum chemical calculations using the DFT level of theory were performed to characterize the stabilization interactions (H-bonding and hyperconjugation effects) of two stable symmetrical conformations of α-,
Externí odkaz:
https://doaj.org/article/bf49f85c3bfd4ababa5fa57eb4a1e22d
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
Abstract The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus on hydrogen bonding. The combination of the OPLS-AA (all atom) potential model of
Externí odkaz:
https://doaj.org/article/2cee2ba753fc4284b16595dfb9dc7907
Publikováno v:
The Journal of Physical Chemistry B. 127:3109-3118
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8ff371a5439321a0a1f7494642eb115
https://doi.org/10.1021/acs.jpcb.2c07740
https://doi.org/10.1021/acs.jpcb.2c07740
Autor:
Ahmed M. Rozza, Danny E. P. Vanpoucke, Eva-Maria Krammer, Julie Bouckaert, Ralf Blossey, Marc F. Lensink, Mary Jo Ondrechen, Imre Bakó, Julianna Oláh, Goedele Roos
Publikováno v:
Journal of Molecular Liquids
Journal of Molecular Liquids, 2023, Journal of Molecular Liquids, 384, pp.122172. ⟨10.1016/j.molliq.2023.122172⟩
Journal of Molecular Liquids, 2023, Journal of Molecular Liquids, 384, pp.122172. ⟨10.1016/j.molliq.2023.122172⟩
International audience; Non-toxic, chemically inert, organic polymers as polyethylene glycol (PEG) and polyoxymethylene (POM) have versatile applications in basic research, industry and pharmacy. In this work, we aim to characterize the hydration str
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::598f4499a04b9048fae21224abbdbf5c
https://hal.univ-lille.fr/hal-04161288
https://hal.univ-lille.fr/hal-04161288
Publikováno v:
The Journal of Physical Chemistry. B
New X-ray and neutron diffraction experiments have been performed on ethanol–water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular dynamics sim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8fb6c03ebcc9885c7c6aa3585fe8de3
https://doi.org/10.1021/acs.jpcb.1c03122
https://doi.org/10.1021/acs.jpcb.1c03122
Autor:
László F. Kiss, Imre Bakonyi
Publikováno v:
Magnetism, Vol 4, Iss 3, Pp 173-182 (2024)
The exact formulae for calculating the demagnetizing factors of a general ellipsoid along the three main axes a ≥ b ≥ c have been long known. According to these formulae, the demagnetizing factors depend only on the axial ratios b/a and c/a. Alth
Externí odkaz:
https://doaj.org/article/afa84ed90b7f41e5b91393b4d8958021
Publikováno v:
Journal of Molecular Liquids. 285:171-177
A detailed analysis of the two- and three-body interaction energy components in water clusters containing up to 30 water molecules is performed at the M05-2X/6-311G** level of theory, using the “hierarchical” basis set superposition error (BSSE)-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::00e5b3a673066d1873f4cbba095f0bc1
https://doi.org/10.1016/j.molliq.2019.04.088
https://doi.org/10.1016/j.molliq.2019.04.088
Publikováno v:
ACS Catalysis. 9:6049-6057
Free energy surfaces generated via ab initio molecular dynamics simulations for H2 activation reactions with intramolecular frustrated Lewis pairs (FLPs) point to a concerted (single-step) mechanism of H–H bond cleavage. Statistical analysis carrie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39341eddc79d02cf519aa7547cffd1b3
https://doi.org/10.1021/acscatal.9b01137
https://doi.org/10.1021/acscatal.9b01137
Publikováno v:
Journal of Molecular Liquids. 362:119728
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b43ff00a91b680b36c493569b08214af
https://doi.org/10.1016/j.molliq.2022.119728
https://doi.org/10.1016/j.molliq.2022.119728