Sumários
Transition state optimisations IX
29 novembro 2010, 12:00 • Luís Filipe Coelho Veiros
Accounting for the solvent: continuum dihelectric models.
Geometry optimizations with the dihelectric continuum.
Transition state optimisations VIII
25 novembro 2010, 10:00 • Luís Filipe Coelho Veiros
Accounting for the solvent: continuum dihelectric models.
Energy calculations with vacuum geometries (cont.).
Transition state optimisations VII
22 novembro 2010, 12:00 • Luís Filipe Coelho Veiros
Accounting for the solvent: continuum dihelectric models.
Energy calculations with vacuum geometries (cont.).
Transition state optimisations VI
18 novembro 2010, 10:00 • Luís Filipe Coelho Veiros
Accounting for the solvent: continuum dihelectric models.
Energy calculations with vacuum geometries.
Transition state optimisations V
15 novembro 2010, 12:00 • Luís Filipe Coelho Veiros
Handling difficult cases: quadratic search methods (cont.).
Getting two minima close to the transition state.