Buscar
Mostrando ítems 11-20 de 912
Theory of scanning tunneling microscopy of adsorbed molecules on metallic surfaces for nearly localized atomic states
(American Physical Society, 2011-04)
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center ...
QTAIM charge-charge flux-dipole flux models for the fundamental infrared intensities of BF3 and BCl3
(Pergamon-elsevier Science LtdOxfordInglaterra, 2013)
Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry
(Springer, 2020-01)
By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules (QTAIM), in this paper we analyze the role played by QTAIM in the relationship between molecular chemistry and quantum ...
The ionization conjecture in Thomas-Fermi-Dirac-von Weizsäcker theory
(Wiley, 2018)
We prove that in Thomas-Fermi-Dirac-von Weizsacker theory, a nucleus of charge Z>0 can bind at most Z+C electrons, where C is a universal constant. This result is obtained through a comparison with Thomas-Fermi theory ...
Bonding in Superatoms and Molecules made from. Analogs to Atoms and Simple Molecules and Related Concepts
(2017)
Recently, it has been shown that the superatom concept is intimately connected to
relevant tools of great chemical significance, such as the Lewis structure model and
the VSEPR theory, which has been employed to understand ...
Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potentia
(2019)
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed. The QTAIM calculations have ...
Over the possible role of metal atom clusters in cosmochemistry and in the origin of lifeOver the possible role of metal atom clusters in cosmochemistry and in the origin of life
(Pontificia Universidad Católica del PerúPE, 2017)
Thomas–Fermi approach to density functional theory: binding energy for atomic systems
(Iop Publishing, 2016-06)
In this work, we re-examine the Thomas-Fermi (TF) formalism as an approach to the calculation of atomic binding energies. We focus on the concept of electron density as the central magnitude, and the way in which the ...