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The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides
(John Wiley & Sons IncNew YorkEUA, 2000)
Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms
(Amer Inst PhysicsMelvilleEUA, 2011)
Electronic structure of first and second row atoms under harmonic confinement
(Wiley, 2020)
Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
Theoretical Study of the Anthropogenic Greenhouse Gas ( SF5CF3) and Analysis of the Reaction of SF6 with CF3-
(Wiley-blackwellMaldenEUA, 2011)
An investigation of chlorophenol proton affinities and their influence on the biological activity of microorganisms
(Amer Chemical SocWashingtonEUA, 2006)
Electronegativity under confinement
(MDPI, 2021)
The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known ...
Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations
(2008)
The interaction of first-row transition-metal atoms with low-coordinated oxygen atoms and oxygen vacancies of the MgO surface at low coverage has been studied systematically using an embedded-cluster model approach and ...
Modified local exchange and kinetic energy functionals for atomic systems
(Elsevier, 1997)
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ...