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New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies
Electron Affinities Solvation Energies Redox Potentials of Some Chalcones
2010/4/19
Experimental and theoretical investigations were carried out on 2 sets of chalcones. Set 1 has an OH group on ring A and Set 2 does not, and both have different substituents on ring B at different pos...
Structural arrest transitions in fluids described by two Yukawa potentials
Structural arrest transitions fluids described two Yukawa potentials
2014/9/24
We study a model colloidal system where particles interact via short-range attractive and long-range repulsive Yukawa potentials. Using the structure factor calculated from the mean-spherical approxim...
A semiclassical study of wave packet dynamics in anharmonic potentials
A semiclassical wave packet dynamics anharmonic potentials
2014/9/24
Classical and semiclassical methods are developed to calculate and invert the wave packet motion measured in pump-probe experiments. With classical propagation of the Wigner distribution of the initia...
The Membrane Potentials of Periderm and Cuticular Membranes
Membrane potential periderm membrane cuticular membrane fixed charge concentration asymmetric potential
2010/4/22
The membrane potentials of periderm and cuticular membranes were measured with KCI and NaCl solution using Ag/AgCI electrodes. For the electromotive force (emf) measurements, the concentration in both...