Computational Chemistry

Code

8799

Academic unit

Faculdade de Ciências e Tecnologia

Department

Departamento de Química

Credits

5.0

Teacher in charge

António Gil de Oliveira Santos

Weekly hours

3

Total hours

42

Teaching language

Português

Objectives

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.

Prerequisites

Good knowledge of Organic and Physical Chemistry. Basic knowledge of Mathematics.

Subject matter

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.

Bibliography

1. A Laboratory Book of Computational Organic Chemistry, Warren J. Hehre, Alan J. Shusterman, W. Wayne Huang, Wavefunction, Inc., 1996.
2. Molecular Modelling, Principles and Applications, Andrew R. Leach, 2nd Ed., Pearson, Prentice Hall, 2001.
3. Introduction to Computational Chemistry, Frank Jensen, John Wiley and Sons, 1999.
4. Chemoinformatics - A Textbook, Johnann Gasteiger and Thomas Engel, Wiley-VCH, 2003.
5. Handbook of Chemoinformatics, Johnann Gasteiger, Wiley-VCH, 2003.

Teaching method

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 method

Evaluation of the performance during the classes (60%) and one final written examination (40%).

Courses

• Bioquímica
• Perfil de Química Orgânica
• Química Física
• Química Inorgânica
• Química Orgânica