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Atomic frustrated impurity states in Weyl metals
(2020-08-15)
We theoretically analyze the effect of the inversion symmetry breaking on the structure of the impurity molecular states in Weyl metals. We show that for the case of a highly noncentrosymmetric Weyl metallic host, the ...
Orbital energies and nuclear forces in DFT: Interpretation and validation
(Wiley, 2020)
The bonding and antibonding character of individual molecular orbitals has been previously
shown to be related to their orbital energy derivatives with respect to nuclear
coordinates, known as dynamical orbital forces. ...
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
(John Wiley & Sons Inc, 2020-02)
A systematic characterization of the frontier molecular orbitals (FMO) of gas-phase prenucleation complexes between H2SO4 and other molecules present in the atmosphere (NH3, H2O, (CH3)OH, HF, (CH3)2PH, (CH3)SH) is carried ...
Nonlinear photoassociation through exotic orbits
(2021-07-01)
We investigate the effects of a particular kind of orbits, which we call exotic orbits, on the process of classical molecular photoassociation. As a starting model system, we consider the process described by the Morse ...
QED effects on individual atomic orbital energies
(American Institute of Physics, 2018-04)
Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with ...
¿Qué tan cuántica es la química cuántica?How quantum is quantum chemistry?
(Universidad Nacional de QuilmesUniversidad Nacional de Tres de Febrero, 2019-04-01)
El propósito del presente trabajo será poner de manifiesto que la química cuántica es una disciplina basada primariamente en modelos, y no en teorías que establecen un marco conceptual específico y autónomo. Esta característica ...
Sensing mechanism elucidation of a chemosensor based on a metal-organic framework selective to explosive aromatic compounds
(John Wiley and Sons Inc., 2020)
Changing inter-molecular spin-orbital coupling for generating magnetic field effects in phosphorescent organic semiconductors
(American Institute of Physics (AIP), 2012-01-02)
Phosphorescent organic semiconductors normally show negligible magnetic field effects in electronic and optic responses. These phenomena have been generally attributed to strong spin-orbital coupling which can dominate ...
Changing inter-molecular spin-orbital coupling for generating magnetic field effects in phosphorescent organic semiconductors
(American Institute of Physics (AIP), 2012-01-02)
Phosphorescent organic semiconductors normally show negligible magnetic field effects in electronic and optic responses. These phenomena have been generally attributed to strong spin-orbital coupling which can dominate ...