43 citations · 234 across the 11 of their papers we have counts for
8 papers · 1 filter
Enhanced Hydrogen Bonding to Water Can Explain the Outstanding Solubility of \b{eta}-D-Glucose in Water
Imre Bakó, László Pusztai, Szilvia Pothoczki
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, α-D-glucose, \b{eta}-D-glucose, α-D-mannose and α-D-galactose. Hydro…
The influence of cations on the dipole moments of neighboring polar molecules
Imre Bakó, Dániel Csókás, István Mayer +2
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…
Hydrogen bonding and percolation in propan-2-ol -- water liquid mixtures: X-ray diffraction experiments and computer simulations
Szilvia Pothoczki, Ildikó Pethes, László Pusztai +5
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…
Temperature dependent structure and dynamics of isopropanol-water liquid mixtures at low alcohol content
Szilvia Pothoczki, László Pusztai, Imre Bakó
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…
Temperature dependent network stability in simple alcohols and pure water: the evolution of Laplace spectra
I. Bakó, I. Pethes, Sz. Pothoczki +1
A number of computer-generated models of water, methanol and ethanol are considered at room temperature and ambient pressure, and also as a function of temperature (for water and e…
Temperature dependent dynamics in water-ethanol liquid mixtures
Szilvia Pothoczki, László Pusztai, Imre Bakó
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures…
Variations of the Hydrogen Bonding and of the Hydrogen Bonded Network in Ethanol-Water Mixtures on Cooling
Szilvia Pothoczki, László Pusztai, Imre Bakó
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of…
Intermolecular orientations in liquid acetonitrile: new insights based on diffraction measurements and all-atom simulations
Szilvia Pothoczki, László Pusztai
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are inclu…