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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 ...
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 ...
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 ...
Exact Gaussian expansions of Slater-type atomic orbitals
(John Wiley & Sons IncHobokenEUA, 2002)
SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
(Sociedad Chilena de Química, 2010)
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
(Springer, 2017-05)
In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning ...
A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules
(ELSEVIER SCIENCE INC, 2010)
Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural ...
Bridge effect in charge transfer absorption bands. para-substituted benzylideneacetones
(Marcel Dekker Inc., 1996)
The electronic absorption charge transfer bands in a series of para-substituted benzalketones are analyzed in order to stablish the role of the electron-donor substituent as well as the electronic properties of the molecular ...
In Silico study of carcinogenic o-Quinone metabolites derived from polycyclic aromatic hydrocarbons (PAHs)
(John Wiley & Sons Ltd, 2012-08)
A computational density functional theory study on the structural and electronic properties of several polycyclic aromatic hydrocarbon (PAH) ortho-quinones was performed and the possible mechanism of DNA-adduct formation ...
ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
(Sociedad Chilena de Química, 2003)