124 citations · 603 across the 24 of their papers we have counts for
26 papers
Evolution of the hydrogen-bonded network in methanol-water mixtures upon cooling
Ildikó Pethes, László Pusztai, László Temleitner
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from 0.1 to 1.0) at several temperatu…
Structural studies of H-containing liquids by polarized neutrons: chemical environment and wavelength dependence of the incoherent background
László Temleitner, László Pusztai, Gabriel J. Cuello +1
Following a demonstration of how neutron diffraction with polarization analysis may be applied for the accurate determination of the coherent static structure factor of disordered…
Temperature-dependent structure of 1-propanol/water mixtures: X-ray diffraction experiments and computer simulations at low and high alcohol contents
Ildikó Pethes, László Pusztai, Koji Ohara +1
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, fr…
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…
Nuclear quantum effects: their relevance in neutron diffraction studies of liquid water
Imre Bakó, Ádám Madarász, László Pusztai
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.…
Temperature-dependent structure of methanol-water mixtures on cooling: X-ray and neutron diffraction and molecular dynamics simulations
Ildikó Pethes, László Pusztai, Koji Ohara +3
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete se…
Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs
Ildikó Pethes, Imre Bakó, László Pusztai
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…
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…
Structural, Rheological and Dynamic Aspects of Hydrogen-Bonding Molecular Liquids: Aqueous Solutions of Hydrotropic tert-Butyl Alcohol
Jure Cerar, Andrej Jamnik, Ildikó Pethes +3
Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition ra…
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…
Unexpected composition dependence of the first sharp diffraction peak in an alcohol-aldehyde liquid mixture: n-pentanol and pentanal
Ildikó Pethes, László Temleitner, Matija Tomšič +2
The total scattering structure factors of pure liquid n-pentanol, pentanal, and 5 of their mixtures, as determined by high energy synchrotron X-ray diffraction experiments, are pre…
X-ray diffraction and computer simulation studies of the structure of liquid aliphatic aldehydes: from propanal to nonanal
Ildikó Pethes, László Temleitner, Matija Tomšič +2
Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPL…
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…
Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential
Ildikó Pethes, László Pusztai
Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has be…
Cluster Formation and Percolation in Ethanol-Water mixtures
Orsolya Gereben, László Pusztai
Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously to agree with experimental X-ray diffracti…
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…
Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water
Ildikó Pethes, László Pusztai
Although liquid water has been studied for many decades by (X-ray and neutron) diffraction measurements, new experimental results keep appearing, virtually every year. The reason f…
Neutron diffraction of hydrogenous materials: measuring incoherent and coherent intensities separately from liquid water - a 40-year-old puzzle solved
László Temleitner, Anne Stunault, Gabriel Cuello +1
(short version) Accurate determination of the coherent static structure factor of disordered materials containing proton nuclei is prohibitively difficult by neutron diffraction, d…
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…
An independent, general method for checking consistency between diffraction data and partial radial distribution functions derived from them: the example of liquid water
Z. Steinczinger, L. Pusztai
There are various routes for deriving partial radial distribution functions of disordered systems from experimental diffraction (and/or EXAFS) data. Due to limitations and errors o…
RMC_POT (Reverse Monte Carlo using POTentials), a computer code for modeling the structure of disordered systems containing molecules of arbitrary complexity, using flexible molecular constraints and non-bonding potentials
Orsolya Gereben, Laszlo Pusztai
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the c…