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Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
(American Institute of Physics, 2012-11)
The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum ...
Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads
(AMER CHEMICAL SOC, 2011)
By performing at) initio density functional theory (DFT) calculations and electronic transport simulations based on the OFT nonequilibrium Green`s functions method we investigate how the conformational changes of a ...
Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations
(AMER PHYSICAL SOC, 2009)
We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C(60)(OH)(n)] with different ...
Bone mineral density, lung function, vitamin D and body composition in children and adolescents with cystic fibrosis: A multicenter study Densidad mineral ósea, función pulmonar, vitamina D y composición corporal en niños y adolescentes con fibrosis quíst
(ARAN Ediciones S.A., 2018)
© 2018 SENPE and Arán Ediciones S.L. Background: cystic fibrosis (CF) is the most common inherited disease in Caucasian population. Nowadays, long survival has led to the emergence of new complications, such as CF bone ...
Non-parametric specification tests for conditional duration models
(Escola de Pós-Graduação em Economia da FGV, 2000-03-23)
This paper deals with the estimation and testing of conditional duration models by looking at the density and baseline hazard rate functions. More precisely, we foeus on the distance between the parametric density (or ...
Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
(Springer, 2016-05)
The adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the ...
Optical phonon modes in 1:2 ordered trigonal Ba3MgNb2O9 perovskite: Synergy of both classical and quantum methods
(Wiley-Blackwell, 2020-05-06)
Ba3MgNb2O9 is a double perovskite niobate with a trigonal structure with space group D-3d(3). Such a niobium-based compound has a great potential for applications as microwave dielectrics in the telecommunication industry. ...