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.).