Browsing A) Producción científica UCSC by Subject "M06 density functionals"

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Computational nanochemistry study of the molecular structure and properties of ethambutol

Salgado, Guillermo; Ruiz, Samuel; Gerli Candia, Lorena; Flores, Norma; Favila, Alejandra; Glossman, Daniel (2013)

The M06 family of density functionals was employed to calculate the molecular structure and properties of the ethambutol molecule. Besides determination of molecular structures, UV–vis spectra were computed using TD-DFT ...