Computational Chemistry
- Introduction to computational chemistry methods
- Ab initio Hartree-Fock molecular orbital theory method
- Electron correlation methods
- Semiempirical molecular orbital theory methods
- Basis sets
- Density functional theory (DFT)
- Geometry and electronic properties calculation of atoms and molecules
- Population analysis
- Molecular mechanics
- Molecular dynamics
- Monte Carlo simulation
- Transition state theory and statistical mechanics
- Practical session
- Practical session
- Practical session