Sumários
Solvent effects III
30 novembro 2009, 12:00 • Luís Filipe Coelho Veiros
Accounting for solvent with SCRF calculations. Geometry optimization with continuum dihelectric models. Comparison with geometries optimized in vacuo.
Solvent effects II
26 novembro 2009, 12:00 • Luís Filipe Coelho Veiros
Accounting for solvation with SCRF calculations. Continuum dihelectric models (cont.).
Solvent effects
23 novembro 2009, 12:00 • Luís Filipe Coelho Veiros
Accounting for solvation with SCRF calculations. Continuum dihelectric models.
Reaction Mechanisms VI
19 novembro 2009, 12:00 • Luís Filipe Coelho Veiros
Testing the transiton state: frequency calculations (cont.).
Reaction mechanisms V
16 novembro 2009, 12:00 • Luís Filipe Coelho Veiros
Testing the transiton state: frequency calculations.