PV082 Computational Chemistry

Faculty of Informatics
Spring 2026
Extent and Intensity
2/0. 2 credit(s) (plus extra credits for completion). Recommended Type of Completion: zk (examination). Other types of completion: z (credit).
Teacher(s)
doc. RNDr. Radka Svobodová, Ph.D. (lecturer)
RNDr. Tomáš Raček, Ph.D. (assistant)
Mgr. Vladimír Horský, Ph.D. (assistant)
Guaranteed by
doc. RNDr. Radka Svobodová, Ph.D.
Department of Machine Learning and Data Processing – Faculty of Informatics
Contact Person: doc. RNDr. Radka Svobodová, Ph.D.
Supplier department: Department of Machine Learning and Data Processing – Faculty of Informatics
Prerequisites
Basics of linear algebra and calculus.
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
The purpose of this course is to provide an insight into the computational methods used in chemistry without the need to undertake specialized studies. The graduate of the course will gain an overview of computational chemistry techniques, and will be able to orient themselves in their suitability for solving specific problems. The graduate will also be able to understand and explain the basic principles of computational chemistry methods.
Learning outcomes
The graduate will gain an overview of techniques of computational chemistry, he will be able to orient himself in their suitability for solving specific problems. The graduate will be able to understand and explain the basic principles of computational chemistry methods.
Syllabus
  • Molecule: a) Molecule conformation: representation by graph and matrix, isomorphism and canonical indexing of graphs. b) Molecule geometry: representation by Cartesian and internal coordinates, comparison of geometries. c) Visualization of molecules. d) Searching and creating molecules.
  • Molecular mechanics: force field, potential energy, potential energy hyperplane (PES), minimization, PES search.
  • Quantum mechanics: semiempirical methods and ab-initio methods.
  • Molecular dynamics.
Literature
  • Handbook of Computational Chemistry. Edited by Jerzy Leszczynski - Anna Kaczmarek-Kedziera - Tomasz Puzyn - Manthos G. 2nd ed. 2017. Cham: Imprint: Springer, 2017, 588 illus. ISBN 9783319272825. URL info
  • JENSEN, Frank. Introduction to computational chemistry. Third edition. Chichester: Wiley, 2017, xxii, 638. ISBN 9781118825990. info
  • Encyclopedia of computational chemistry. Edited by Paul von R. Schleyer. [S.l.]: Wiley Online Library, 2014, 1 online. ISBN 9780470845011. info
Teaching methods
Lectures, solving examples, performing analyses.
Assessment methods
Written exam.
Language of instruction
Czech
Further Comments
The course is taught annually.
The course is taught every week.
The course is also listed under the following terms Autumn 2003, Autumn 2004, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2010, Autumn 2011, Spring 2013, Spring 2014, Spring 2015.
  • Enrolment Statistics (recent)
  • Permalink: https://is.muni.cz/course/fi/spring2026/PV082