FI:PV082 Computational Chemistry

PV082 Computational Chemistry

Faculty of Informatics
Autumn 2004

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

Timetable

Tue 18:00–19:50 B011

Prerequisites (in Czech)

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

there are 17 fields of study the course is directly associated with, display

Course objectives

The aim of this course is to give an overview of computational methods used in chemical research.

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

Language of instruction

Czech

Further comments (probably available only in Czech)

The course is taught annually.

Teacher's information

http://ncbr.chemi.muni.cz/~n19n/vyuka/pocitacova_chemie