Simulações computacionais de moléculas com aplicações em biociências
In the present work we performed electronic structure calculations within the Kohn-Sham scheme of the density functional theory (DFT). We studied two molecules with potential applications in life sciences and medicine: ferrioxamine B and 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H (TMPyP) po...
| Main Author: | |
|---|---|
| Other Authors: | |
| Language: | Portuguese |
| Published: |
Universidade de São Paulo
2015
|
| Subjects: | |
| Online Access: | http://www.teses.usp.br/teses/disponiveis/43/43134/tde-11012016-152800/ |