Rodrigo J. Alvarez-Mendez

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a Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D. F. 09340 México b Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México, D. F. 04510 México c Quantum Theory Project, Dept. of Physics and Dept. of Chemistry, P.O. Box 118435, University of(More)
A half-numeric algorithm for the evaluation of effective core potential integrals over Cartesian Gaussian functions is described. Local and semilocal integrals are separated into two-dimensional angular and one-dimensional radial integrals. The angular integrals are evaluated analytically using a general approach that has no limitation for the l-quantum(More)
The relationship between the chemical structure and biological activity (log IC50) of 40 derivatives of 1,4-dihydropyridines (DHPs) was studied using density functional theory (DFT) and multiple linear regression analysis methods. With the aim of improving the quantitative structure-activity relationship (QSAR) model, the reduced density gradient s( r) of(More)
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