Molecular modeling is a tool commonly used both by experimental and theoretical chemists. The aim of this course is to provide an introduction to the main methods of quantum chemistry, enabling to tackle problems of structures, energetics and reaction mechanisms in molecular chemistry.
Methods: Hartree-Fock, inclusion of electron correlation, density functional theory.
Applications: Structure, energetics and reaction mechanisms of organic and organometallic molecules. Calculation of molecular properties. Solvation. Comparison to experiment.
Course language: English
- Profesor: Agostini Federica
- Profesor: Frison Gilles