Sumários
Practical application II
18 dezembro 2008, 12:30 • Luís Filipe Coelho Veiros
Reaction mechanism for the acetone enolization equilibrium (cont.).
Practical application
15 dezembro 2008, 14:00 • Luís Filipe Coelho Veiros
Reaction mechanism for the acetone enolization equilibrium.
Accounting for solvation II
11 dezembro 2008, 12:30 • Luís Filipe Coelho Veiros
Use of polarizable continuum dihelectric models in energy calculations (cont.).
Accounting for solvation
4 dezembro 2008, 12:30 • Luís Filipe Coelho Veiros
Use of polarizable continuum dihelectric models in energy calculations.
Types of systems where accounting for solvent is crucial, with special emphasis on reaction mechanism studies.
Reaction mechanisms II
27 novembro 2008, 12:30 • Luís Filipe Coelho Veiros
Transition state search. Potential energy surface scans along a reaction coordinate.
Choice of a plausible reaction coordinate (cont.).