Computational Chemistry

Recommended Prerequisites

All curricular units of mathematics, physics, informatics, and chemistry of the 1st and 2nd year.

Teaching Methods

Lectures and practical classes include: presentation and discussion of the concepts, methods and techniques in computational chemistry; laboratory work; elaboration of a project that will be reported in written form and presented orally. Students will be assessed continuously through their presentations, and reports.

Learning Outcomes

The objective of Computational Chemistry is to  provide the computational aspects related to molecular electronic structure judged essential for the formation of a modern chemist. It aims to familiarize the student with the theoretical tools necessary for rationalizing and predicting molecular parameters of key interest in many fields of modern chemistry. Use is made of modern computational codes containing some of the most relevant methodologies. Simple molecular systems will be  considered aiming at a better understanding.

Work Placement(s)

No

Syllabus

1. Programming and numerical methods applied to computational chemistry
2. Theoretical models of independent particles;
3. Theoretical models that include electronic correlation;
4. Basis function;
5. Density functional theory (DFT);
6. Theoretical study of molecular properties.

Head Lecturer(s)

Sérgio Paulo Jorge Rodrigues

Assessment Methods

Assessment
Frequency: 20.0%
Presentations preparation and class participation.: 20.0%
Project: 30.0%
Laboratory work or Field work: 30.0%

Bibliography

JENSEN, F. (2009). Introduction to Computational Chemistry, 2nd ed. Chichester: John Wiley & Sons.

CRAMER, C.J. (2001). Essentials of Computational Chemistry. Chichester: John Wiley & Sons.