SubjectsSubjects(version: 949)
Course, academic year 2021/2022
Computational Chemistry - B403011
Title: Počítačová chemie
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2021
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: unlimited / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Additional information:
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Kolafa Jiří prof. RNDr. CSc.
Slavíček Petr prof. RNDr. Bc. Ph.D.
Interchangeability : N403017
This subject contains the following additional online materials
Annotation -
Last update: Pátková Vlasta (15.01.2018)
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: Pátková Vlasta (15.01.2018)

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: Pátková Vlasta (15.01.2018)

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: Pátková Vlasta (15.01.2018)

Teaching methods -
Last update: Pátková Vlasta (15.01.2018)

Lecture, exercise using computers

Syllabus -
Last update: Pátková Vlasta (15.01.2018)

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. (26.07.2023)

Physical chemistry A/B, Physical chemistry A+/B+, Physical chemistry I.

Also recommended: Physics II, Organic chemistry and biochemistry.

Course completion requirements -
Last update: Řehák Karel doc. Ing. CSc. (02.03.2018)

Elaboration of an individual project.

Exam test.

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 0.5 14
Práce na individuálním projektu 1 28
Příprava na zkoušku a její absolvování 0.5 14
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