813 citations
- Hungarian Academy of SciencesHU70 papers
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Showing 2019Show all
3 papers · 1 filter
physics.chem-ph2019★ 1 cited
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…
physics.chem-ph2019
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…
physics.chem-ph2019★ 31 cited
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…