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Método periódico para interpretar propriedades dos materiais.
(Universidade Federal de São Carlos, 2005-03-17)
In this work was done mecanic-quantic periodic in level ab initio and
using the density functional theory (DFT) combined with the B3LYP (BECKE 1993;
LEE, et al 1998) to a series of titanates. Models periodic simulations ...