Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Bako, Imre"'
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, {\alpha}-D-glucose, \b{eta}-D-glucose, {\alpha}-D-mannose and {\alpha}-D-galactose. Hydrogen bonding (HB) properties, such as the number o
Externí odkaz:
http://arxiv.org/abs/2308.03653
It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although the effecti
Externí odkaz:
http://arxiv.org/abs/2103.16358
Autor:
Pothoczki, Szilvia, Pethes, Ildikó, Pusztai, László, Temleitner, László, Ohara, Koji, Bakó, Imre
Publikováno v:
J. Phys. Chem. B 2021, 125, 23, 6272-6279
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 simul
Externí odkaz:
http://arxiv.org/abs/2101.12142
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations have also bee
Externí odkaz:
http://arxiv.org/abs/2011.00952
Publikováno v:
J. Mol. Liq. 327, 114802 (2021)
Application of the spectral clustering method based on the analyses of the Laplace matrix is an acceptable indicator of the global properties of H-bonded network. The first peak of the Laplace spectra contains six eigenvalues. These results suggest t
Externí odkaz:
http://arxiv.org/abs/2009.00955
Publikováno v:
Physical Chemistry Chemical Physics, 22 (2020) 11038-11044
Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consi
Externí odkaz:
http://arxiv.org/abs/2003.00775
Autor:
Pothoczki, Szilvia, Pethes, Ildikó, Pusztai, László, Temleitner, László, Csókás, Dániel, Kohara, Shinji, Ohara, Koji, Bakó, Imre
Publikováno v:
J. Mol. Liq. 329, 115592 (2021)
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics simulations
Externí odkaz:
http://arxiv.org/abs/2001.11923
Autor:
Rozza, Ahmed M., Vanpoucke, Danny E.P., Krammer, Eva-Maria, Bouckaert, Julie, Blossey, Ralf, Lensink, Marc F., Ondrechen, Mary Jo, Bakó, Imre, Oláh, Julianna, Roos, Goedele
Publikováno v:
In Journal of Molecular Liquids 15 August 2023 384
Publikováno v:
The Journal of Physical Chemistry B, 123, 35, 7599-7610 (2019)
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the only availabl
Externí odkaz:
http://arxiv.org/abs/1906.04615
Publikováno v:
Journal of Molecular Liquids 271, 571-579 (2018)
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise interaction e
Externí odkaz:
http://arxiv.org/abs/1803.06658