SubjectsSubjects(version: 946)
Course, academic year 2023/2024
Computational Chemistry - N403017
Title: Počítačová chemie
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2022
Semester: winter
Points: winter s.:3
E-Credits: winter s.:3
Examination process: winter s.:
Hours per week, examination: winter s.:2/0, Ex [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Is provided by: B403011
For type:  
Additional information:
Guarantor: Kolafa Jiří prof. RNDr. CSc.
Is interchangeable with: B403011
Examination dates   Schedule   
Annotation -
Last update: Kolafa Jiří prof. RNDr. CSc. (24.01.2016)
The course is an excursion to modern computational chemistry. Half of the course is devoted to the necessary theory, the other half are examples and exercises. The course covers the quantum tutorial (program Gaussian), molecular simulation (MACSIMUS), computer biochemistry (PyMOL) and the properties of substances.
Aim of the course -
Last update: TAJ403 (13.12.2013)

Students will be able:

To btain overview of the methods of modern computational chemistry

To know when to use to solve problems by methods of quantum chemistry, molecular mechanics or molecular simulations

To have an overview of the capabilities of available software

Literature -
Last update: TAJ403 (25.08.2013)

R: Atkins P.W., de Paula J., Physical Chemistry, Oxford University Press, 2010, 978-0-19-954337-3

R: Hayward D.O., Quantum mechanics for chemists, RSC Cambridge, 2002,0-85404-607-0

Learning resources -
Last update: Kolafa Jiří prof. RNDr. CSc. (21.08.2013)

Teaching methods -
Last update: Kolafa Jiří prof. RNDr. CSc. (21.08.2013)

Lecture, exercise using computers

Syllabus -
Last update: Kolafa Jiří prof. RNDr. CSc. (21.08.2013)

1.Introduction to computational chemistry

2.From electrons to molecules: potential energy and its calculation by the methods of quantum chemistry

3.Structure of molecules and molecular complexes

4.Energetics of chemical reactions in the gas phase and in solution (reaction energy, activation energy)

5.Calculation of molecular properties (electrical properties, spectroscopic characteristics)

6.Classical molecular modeling, description of molecules by the force field, structure and the radial distribution function

7.Pseudoexperiments using Monte Carlo and molecular dynamics

8.Laboratory of molecular dynamics I: model of NaCl, crystal, melt, melting temperature

9.Laboratory of molecular dynamics II: solvation and water structure around different ions and non-polar solutes

10.What is interesting in the world of modern genomics and proteomics

11.Strukture bioinformatics and structural databases

12.Visualizing biomolecules in the program PyMol

13.Database of physico-chemical properties

14.Seminar: presentation of student work

Registration requirements -
Last update: Kolafa Jiří prof. RNDr. CSc. (24.01.2016)

Physical chemistry A/B or Physical chemistry I. Organic chemistry and biochemistry are strongly recommended.

Teaching methods
Activity Credits Hours
Obhajoba individuálního projektu 0.5 14
Účast na přednáškách 1 28
Práce na individuálním projektu 1 28
Příprava na zkoušku a její absolvování 0.5 14
3 / 3 84 / 84
Coursework assessment
Form Significance
Defense of an individual project 50
Examination test 50