Educational guide 2024_25 Facultade de Química

Contents

Topic	Sub-topic
Subject 1. Introduction: methods of calculation in Computational Chemistry.	Definition, concepts, and types of Computational Chemistry studies. Molecular Mechanics methods. Hartree-Fock methods. Post Hartree-Fock methods. Density Functional Theory. Basis sets. Molecular Dynamics methods.
Subject 2. Conformational studies.	Potential energy surface. Characterization of singular points. Optimization of molecular geometries. Optimization of transition states. Constrained optimizations. Conduction methods. Conformational sampling. IRC methods.
Subject 3. Application to spectroscopy.	Introduction. Infrared spectra. Ramn spectra. UV-visible spectra. Excited states.
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.	Reactivity indices. Reaction dynamics.
Subject 6. Models of solvation.	Introduction. Continuum models of solvation. Inclusion of explicit solvent molecules. Mixed methods.
Subject 7. Applications to biomolecules.	Applications to biomolecules.