Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

nummodk20em

Title

Computational modelling

Usual semester

Autumn

Published semester

2026/27/1

ECTS

4

Language

en

Learning outcomes

a) Knowledge - Gaining comprehensive knowledge about modern methods of computational modelling. b) Abilities - Formulation of chemical computational modelling problems and understanding the underlying algorithms, acquiring the basic tools of molecular modelling, identification and characterization of the chemical processes behind chemical data. c) Attitude - Use, evaluation, and understanding of complex chemical data, improved understanding of interdependences, recognition of incorrect modelling strategies and results. d) Autonomy and responsibility - During computational modelling, attempts to study both autonomously and cooperatively, uses the appropriate codes for a given chemical problem, works with considerable care and has a critical attitude during the selection, handling, and utilization of chemical data.

Course content

The molecular basis of chemical events. Basics of molecular modelling. Complex modelling problems. Potential energy hypersurfaces. Modelling the structure and properties of molecular systems, as well as their spectroscopic, thermochemical, and kinetic characteristics. Databases and their handling. Structure-activity relationships. Computational organic chemistry. Molecular dynamics. Quantum chemistry. Accuracy of modelling results. Solvation models and periodic boundary conditions.

Assessment method

Oral exam at the end of the term covering the course material, K(5).

Bibliography

Frank Jensen: Introduction to Computational Chemistry, John Wiley & Sons, Chichester, New York; 1999. ISBN: 0 471 98425 6. Christopher J. Cramer: Essentials of Computational Chemistry, John Wiley & Sons, Chichester, 2002. ISBN: 0 471 48552 7. Errol Lewars: Computational Chemistry, Kluwer Academic, Boston/Dordrecht/London, 2003. ISBN: 1-4020-7285-6. Ira N. Levine: Quantum Chemistry, Wiley-Interscience: New York, 1999

Programmes of the course