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Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Spectroscopy of the CO-H2 van der Waals molecule
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
Immune receptors and adhesion molecules in human pulmonary leptospirosis
(W B SAUNDERS CO-ELSEVIER INCPHILADELPHIA, 2012)
Pulmonary involvement in leptospirosis has been increasingly reported in the last 20 years, being related to the severity and mortality of the disease. The pathogenesis of pulmonary hemorrhage in leptospirosis is not ...
Transition metal atoms encapsulated in adamantane molecules
(ELSEVIER SCIENCE SA, 2011)
We performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated adamantane molecules (TM@C(10)H(16). with TM = Cr, Mn, Fe, Co, and Ni). ...
Absorption effects for electron-molecule collisions
(Elsevier Science BvAmsterdamHolanda, 2007)
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 ...
FeCoCp3 Molecular Magnets as Spin Filters
(American Chemical Society, 2015-05)
Metallorganic molecules have been proposed as excellent spin filters in molecular spintronics because of the large spin polarization of their electronic structure. However, most of the studies involving spin transport have ...
A DFT+u study, including the van der waals interaction, on the adsorption of XO2 molecules on the v2o5(001) surface (x= S, N, O, C)
(Elsevier Science, 2019-01)
Density functional theory (PBE+U), including the van der Waals interaction, has been used to study the adsorption of four triatomic molecules with two oxygen atoms in the ends, on the V2O5(001) surface. The most stable ...
Hybrid compounds as anti-infective agents
(Bentham Science Publishers, 2017-04)
Hybrid drugs are multi-target chimeric chemicals combining two or more drugs or pharmacophores covalently linked in a single molecule. In the field of anti-infective agents, they have been proposed as a possible solution ...