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Excitation energies from ground-state density-functionals by means of generator coordinates
(ROYAL SOC CHEMISTRY, 2009)
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation ...
Study of cerebral gene expression densities using Voronoi analysis
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
As the available public cerebral gene expression image data increasingly grows, the demand for automated methods to analyze such large amount of data also increases. An important study that can be carried out on these data ...
Relationships between the third-order reactivity indicators in chemical density-functional theory
(AMER INST PHYSICS, 2009)
Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among ...
Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models
(Wiley-Blackwell, 2017-10-30)
The regioselectivity of the NHC-Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional theory, wave-function (WF)-based methods and two different sizes of ...
Friedel oscillations in one-dimensional metals: From Luttinger`s theorem to the Luttinger liquid
(ELSEVIER SCIENCE BV, 2008)
Charge density and magnetization density profiles of one-dimensional metals are investigated by two complementary many-body methods: numerically exact (Lanczos) diagonalization, and the Bethe-Ansatz local-density approximation ...