Faculdade de Ciências e Tecnologia
Departamento de Química
Teacher in charge
António Gil de Oliveira Santos
Overview of modern computational methods in Chemistry. The student should be able to select and apply the best theoretical model on the resolution of real chemical problems. Understanding computational methods to encode chemical structures and reactions. Training on chemical databases. Development of skills on structure-property relationships.
Good knowledge of Organic and Physical Chemistry. Basic knowledge of Mathematics.
Computational Molecular Modelling. Molecular Mechanics. Electronic methods. Approaches to the Shrödinger equation solutions. Ab-initio methods. Hartree-Fock theory. Semi-empirical methods. Pos-Hartree-Fock methods. Electronic correlation. Concept of basis set. Concept of theoretical model. Applications on the resolution of simple problems.
Representation of chemical structures: linear notations, molecular graphs, connectivity tables, Markush structures, molecular fragments, fingerprints and hash codes. Representation of chemical reactions. Searching databases with structures and reactions. Structural descriptors. QSPR methods.
Classes use modern multimedia techniques. Students have access to desktop computers with software for 3D modelling and visualization as well as to the computer clusters working in our Department.
Evaluation of the performance during the classes (60%) and one final written examination (40%).