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Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiN...
José Nogueira, Juan; Sánchez-Coronilla, Antonio; Marques, Jorge M. C.; Hase, William L.; Martínez-Núñez, Emilio; Vázquez, Saulo A.Analytical potential energy functions were developed for interactions of SiNCS+ and (CH3)2SiNCS+ ions with perfluorinated self-assembled monolayer (F-SAM) surfaces. Two model compounds were used to represent an F-SAM: CF4 and nine chains of perfluorobutane forming a miniSAM structure. Density functional theory plus dispersion (DFT-D) calculations were carried out to compute intermolecular potential energy curve...
Captura-recaptura: um estudo de simulação para avaliar a performance de estimad...
Jorge, M.C.; Alpizar-Jara, R.Os modelos de captura-recaptura têm sido amplamente utilizados para estimar a dimensão de populações naturais. A forma mais simples de um estudo de captura-recaptura consiste em tirar, primeiro, uma amostra de indivíduos de dimens ão n1. Estes indivíduos são marcados e identi cados de forma única e devolvidos à área de estudo para que se integrem novamente à população de interesse. Posteriormente, uma amostra a...
O método das trajectórias clássicas: colisões coplanares do tipo A+BC
Marques,Jorge M. C.; Riganelli,Antonio; Varandas,António J. C.The general methodology of classical trajectories as applied to elementary chemical reactions of the A+BC type is presented. The goal is to elucidate students about the main theoretical features and potentialities in applying this versatile method to calculate the dynamical properties of reactive systems. Only the methodology for two-dimensional (2D) case is described, from which the general theory for 3D follo...
Effects of microcystin-LR in isolated perfused rat kidney
Nobre,A.C.L.; Jorge,M.C.M.; Menezes,D.B.; Fonteles,M.C.; Monteiro,H.S.A.Microcystin is a hepatotoxic peptide which inhibits protein phosphatase types 1 and 2A. The objective of the present study was to evaluate the physiopathologic effects of microcystin-LR in isolated perfused rat kidney. Adult Wistar rats (N = 5) of both sexes (240-280 g) were utilized. Microcystin-LR (1 µg/ml) was perfused over a period of 120 min, during which samples of urine and perfusate were collected at 10...
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