Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

compmodlabk22lm

Title

Computer Modeling Practice

Usual semester

Autumn

Published semester

2026/27/1

ECTS

8

Language

Learning outcomes

a) Knowledge - Gaining comprehensive knowledge about modern practical methods of computational modelling. b) Abilities - Able to interpret the results of sophisticated computer codes and identify and characterize the chemical processes behind the numbers the modelling efforts produce. c) Attitude - Acts with utmost care during the use, evaluation, and understanding of chemical data, attempts to utilize previously taught knowledge, avoids misleading interpretations, recognizes incorrect modelling outcomes. 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 and the basics of molecular modelling, learned through a large number of practical problems. Design and execution of complex modelling problems. Topology of 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, with special emphasis on their use in drug research. Computational organic chemistry. Molecular dynamics. Problems solvable with techniques of quantum chemistry. Intelligent guesses about the accuracy of modelling results. Solvation models and periodic boundary conditions.

Assessment method

The final grade is obtained by simultaneously considering and averaging lab reports of individual tasks and of written tests.

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