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.