Computational Chemistry

Code: QUI13532L

6 ECTS

Duration: 15 weeks/156 hours

Scientific Area: Chemistry

Teaching languages: Portuguese

Languages of tutoring support: Portuguese

Regime de Frequência: Presencial

Sustainable Development Goals

Educação de qualidade - Assegurar a educação inclusiva, e equitativa e de qualidade, e promover oportunidades de aprendizagem ao longo da vida para todos.

Learning Goals

This curricular unit aims to provide students with an overview of the various applications of computers in chemistry. It is intended that students acquire the basics of the constitution and operation of a computer,
the methods and techniques that can be used to solve a wide variety of problems as well as some simulation techniques that can be used to model chemical systems, to optimize processes and to predict chemical properties. At the end of the course, students should be able to use the computer as a current tool in chemistry in the analysis, processing and visualization of results. Plan and carry out simulation of chemical systems, the optimization of chemical processes and the prediction of properties of chemical systems

The use of computers in science.
Conventional computational methods.
Visualization (graphical representation of results, design and visualization of molecules).
Quantum Chemistry (Hückel method, semi-empirical methods, ab initio methods).
Kinetics of complex reactions.
Molecular Mechanics (molecular dynamics methods, Monte Carlo method).
Computer simulation of chemical processes
Unconventional computational methods (models inspired by nature and their applications, introduction to
intelligent systems and their applications, introduction to visual programming environments).
In silico experimentation.

Teaching Methods

Teaching and learning is based on the individual work of the student, supported by the recommended reading and by the notes taken by the students during the contact hours and during individual research by the student himself, whenever possible, in the facilities equipment of the University. The theoretical classes are not purely expository but accompanied by the resolution of problems and interspersed with classes for the orientation of the learning process. The theoretical lectures are complemented with practical sessions that are in concert.

The assessment will be based in two components, a theoretical component and a project component. The approval in the theoretical component can be achieved by one final exam or by partial exams, 60%. The approval in the project component is obtained by the elaboration of written reports and by oral presentations and discussion of some proposed activities, 40%.