PV082 Computational Chemistry

Faculty of Informatics
Autumn 2010
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)
Guaranteed by
prof. Ing. Václav Přenosil, CSc.
Department of Machine Learning and Data Processing – Faculty of Informatics
Contact Person: prof. RNDr. Luděk Matyska, CSc.
Timetable
Tue 18:00–19:50 B411
Prerequisites (in Czech)
! P082 Computational Chemistry and Biology
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 aim of this course is to give an overview of computational methods used in chemical research.
Graduate will gain an overview of techniques of computational chemistry, will be able to orient in their appropriateness to solve concrete problems.
Graduate will be able to understand and explain basic principles of methods of computational chemistry.
Syllabus
  • I. Molecule: a) Conformation of molecule: graph and matrix of molecule, isomorfism and canonical indexation of graphs. b) Geometry of molecule: cartesian and internal coordinates, geometry comparison. c) Visualization of molecules. d) Searching and creating of molecules.
  • II. Molecular mechanics: force fields, potential energy, potential energy surface (PES), minimalization, conformational search in PES.
  • III. Quantum mechanics: semiempirical methods and ab-initio methods.
  • VI. Molecular dynamics.
  • The aim of this course is to give an overview of computational methods used in chemical research.
Literature
  • KVASNIČKA, Vladimír, Milan KRATOCHVÍL and Jaroslav KOČA. Matematická chemie a počítačové řešení syntéz. 1. vyd. Praha: Academia, 1987, 149 s. info
  • JENSEN, Frank. Introduction to Computational Chemistry. New York: J. Wiley & Sons Ltd., 1999. info
  • GRANT, Guy H. and Graham W. RICHARDS. Computational chemistry. 1st publ. with corr. Oxford: Oxford University Press, 1998, 90 s. ISBN 0-19-855740-X. info
  • LEACH, Andrew R. Molecular modelling : principles and applications. 1st pub. Essex: Longman, 1996, xvi, 595. ISBN 0582239338. info
Teaching methods
Lecture augmented by explicit solution of concrete problem and complemented by home work
Assessment methods
homework credited, followed by written exam
Language of instruction
Czech
Further Comments
Study Materials
The course is taught annually.
Teacher's information
http://ncbr.chemi.muni.cz/~svobodova/vyuka/pocitacova_chemie
The course is also listed under the following terms Autumn 2003, Autumn 2004, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2011, Spring 2013, Spring 2014, Spring 2015.
  • Enrolment Statistics (Autumn 2010, recent)
  • Permalink: https://is.muni.cz/course/fi/autumn2010/PV082