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, fingerpri