Guia docente 2023_24 Facultade de Química

Contents

Topic	Sub-topic
Subject 1. Introduction: methods of calculation in Computational Chemistry.	Molecular mechanics. Hartree-Fock methods. Post Hartree-Fock methods. Density Functional Theory. Molecular Dynamics methods. Choise of method. Choise of basis set.
Subject 2. Conformational studies.	Potential energy surface. Characterization of singular points. Optimization of geometries. Optimization of transition states. Constrained optimizations. Conduction methods. Conformational sampling. IRC methods.
Subject 3. Application to spectroscopy.	Infrared spectra. Electronic excited states UV-visible spectra. NMR spectra.
Subject 4. Applications to the calculation of energy properties.	Thermodynamics properties. Basis set superposition error. Isogyric reactions. Isodesmic reactions. Homdesmotic reactions. Gn and CBS methods.
Subject 5. Applications to the chemical reactivity.	Chemical reactivity indices. Reaction dynamics. Calculation reaction rates.
Subject 6. Models of salvation.	Continuum models of salvation. Inclusion of explicit solvent molecules. Mixed methods.
Subject 7. Applications to biomolecules.	Molecular Mechanics. Molecular Dynamics. Hybrid methods QM/MM.