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Crystallographic study and molecular orbital calculations of thiadiazole derivatives. Part 3: 3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide, 3,4-diphenyl-1,2,5-thiadiazolidine 1,1-dioxide and 4-ethoxy-5-methyl-3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide
(Elsevier Science, 2001-12)
Single-crystal X-ray diffraction studies are reported for 3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide (I), 3,4-diphenyl-1,2,5-thiadiazolidine 1,1-dioxide(II) and 4-ethoxy-5-methyl-3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide ...
Structural and magnetic properties of Ni/Pt multilayers
(Elsevier Science, 2007-10)
In this work, the variation of the magnetic moments of the Ni/Pt multilayers are studied using the linearized augmented plane waves (LAPW) method in the framework of the density functional theory (DFT) implemented in the ...
Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods
(Elsevier Science Sa, 2015-07)
Abstract We characterize the atomic mobility behavior driven by vacancies, in bcc and fcc Fe-Cr diluted alloys, using a multi-frequency model. We calculate the full set of the Onsager coefficients and the tracer self and ...
Ab initio study of CO adsorption on PdGa(1 1 0)
(Elsevier Science, 2013-04)
CO adsorption is analyzed using Density Functional Theory (DFT) calculations. Changes in the electronic structure of PdGa(1 1 0) surface and CO bond after adsorption are addressed. CO is located only on Pd atop geometry ...
Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach
(Elsevier B.V., 2014)
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
Is HAM/3 (hydrogenic atoms in molecules, version 3) a semiempirical version of dft (density functional theory) for ionization processes?
(Sociedade Brasileira de Química, 2004)
Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
(Elsevier Science SA, 2019-02-15)
In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ...
Ab initio study of FeRh alloy properties
(Elsevier Science, 2020-02-01)
In this work the structural, energetic, thermodynamic, magnetic and thermoelectric properties of FeRh alloy have been studied using first-principles calculations. The structural and magnetic results obtained for the FM ...
An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms
(National Research Council Canada-NRC Research Press, 2000-05)
To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computations have been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performed ...