Sumários

Final considerations

17 Dezembro 2009, 12:00 Luís Filipe Coelho Veiros

Final considerations on QM calculations.


Excited state calculations II

14 Dezembro 2009, 12:00 Luís Filipe Coelho Veiros

Predicting UV/Vis spectra. TD-DFT calculations.


Excited state calculations

10 Dezembro 2009, 12:00 Luís Filipe Coelho Veiros

Vertical transition energy values. Predicting UV/Vis spectra.
CIS calculations.


Solvent effects V

7 Dezembro 2009, 12:00 Luís Filipe Coelho Veiros

Accounting for solvent with SCRF calculations. Geometry optimization with continuum dihelectric models (cont.).


Solvent effects IV

3 Dezembro 2009, 12:00 Luís Filipe Coelho Veiros

Accounting for solvent with SCRF calculations. Geometry optimization with continuum dihelectric models (cont.).