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DFT STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CARBENE AND GLYCINE
(Sociedad Chilena de Química, 2011)
Interaction of atomic hydrogen with anthracene and polyacene from density functional theory
(Elsevier Science, 2016-03-16)
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthracene and polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Using a proper ...
Density functional theory (DFT) study of H2S interactions on the pr-doped CeO2(111) surface
(Asociación Química Argentina, 2017-04)
En este trabajo presentamos un estudio basado en la teoría del funcional de la densidad (density functional theory, DFT) de las interacciones del H2S sobre la superficie CeO2(111) dopada con un bajo contenido de praseodimio ...
Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method
(AMER PHYSICAL SOC, 2009)
We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing ...
EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2009)
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, E(x)[n(up arrow), n(down arrow), j(up arrow), j(down ...
Synthesis, evolved gas analysis (EGA) during pyrolysis and spectroscopic study of light lanthanide nicotinate in solid state
(Elsevier B.V., 2015-01-01)
Solid-state Ln(C-9 H5NO2)(3)center dot 2H(2)O, where Ln stands for light trivalent lanthanides (La to Gd, except Pm) and C9H5NO2 is nicotinate, were synthesized. The methods of simultaneous thermogravimetry and differential ...
Thermal behavior, spectroscopic study and evolved gas analysis (EGA) during pyrolysis of picolinic acid, sodium picolinate and its light trivalent lanthanide complexes in solid state
(2016-05-01)
Synthesis, characterization, and thermal behavior of light trivalent lanthanide picolinate (La-Gd, except Pm) as well as the thermal behavior of picolinic acid and its sodium salt were investigated employing elemental ...
Spin-density functional for exchange anisotropic Heisenberg model
(ELSEVIER SCIENCE BV, 2009)
Ground-state energies for anti ferromagnetic Heisenberg models with exchange anisotropy are estimated by means of a local-spin approximation made in the context of the density functional theory. Correlation energy is ...
A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes
(PERGAMON-ELSEVIER SCIENCE LTD, 2004-12-06)
The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions has been studied using global and local reactivity indexes. The results of the theoretical analysis suggest that for asynchronous cycloadditions ...