43 citations · 234 across the 11 of their papers we have counts for
12 papers
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…
Properties of hydrogen bonded network in ethanol-water liquid mixtures as a function of temperature: diffraction experiments and computer simulations
Szilvia Pothoczki, Ildikó Pethes, László Pusztai +3
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…
Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network
Imre Bakó, Dániel Csókás, Szilvia Pothoczki
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…
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…
The structure of PX3 (X=Cl, Br, I) molecular liquids from X-ray diffraction, Molecular Dynamics simulations and Reverse Monte Carlo modeling
Szilvia Pothoczki, László Temleitner, László Pusztai
Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquid…
Comparison of the atomic level structure of the plastic crystalline and the liquid phases of CBr2Cl2: neutron diffraction and Reverse Monte Carlo modeling
Szilvia Pothoczki, László Temleitner, Luis Carlos Pardo +3
Neutron diffraction results obtained for plastic crystalline dichlorodibromomethane (CBr2Cl2) have been modelled by means of the Reverse Monte Carlo method. Comparison with its liq…