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- Hungarian Academy of SciencesHU70 papers
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12 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…
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…
Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= RR, Rr, rr
Sandor Kristyan
The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals Int rho(r1)...rho(rk) W(r1,...,rk) dr1...drk, where the one-electro…
Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation
Sandor Kristyan
The non-relativistic electronic Hamiltonian, Hkin + Hne + aHee, is linear in coupling strength parameter (a), but its eigenvalues (electronic energies) have only quasi-linear depen…
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…