Sumários

Case study

16 Dezembro 2010, 10:00 Luís Filipe Coelho Veiros

Acetaldehyde keto-enolic equilibrium.


Excited state calculations II

13 Dezembro 2010, 12:00 Luís Filipe Coelho Veiros

Aplication of time-dependent DFT to calculate excitation energies. UV/vis spectra (cont.).
Accounting for solvation: continuum dielectric methods.
Semi-empirical aproaches: ZINDO.


Excited state calculations

9 Dezembro 2010, 10:00 Luís Filipe Coelho Veiros

Aplication of time-dependent DFT to calculate excitation energies. UV/vis spectra.


Transition state optimisations XI

6 Dezembro 2010, 12:00 Luís Filipe Coelho Veiros

Bimolecular transition states: acid catalysis, for example (cont.).


Transition state optimisations X

2 Dezembro 2010, 10:00 Luís Filipe Coelho Veiros

Bimolecular transition states: acid catalysis, for example.