Advanced methods of quantum chemistry for experiment - P403020
Title: Pokročilé metody kvantové chemie pro interpretaci experimentu
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2019 to 2019
Semester: both
Points: 0
E-Credits: 0
Examination process:
Hours per week, examination: 3/0, other [HT]
Capacity: winter:unknown / unknown (unknown)
summer:unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type: doctoral
Note: can be fulfilled in the future
you can enroll for the course in winter and in summer semester
Guarantor: Slavíček Petr prof. RNDr. Bc. Ph.D.
Bouř Petr prof. RNDr. CSc.
Kolafa Jiří prof. RNDr. CSc.
Is interchangeable with: AP403020
Examination dates   Schedule   
Annotation -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)
The goal of the course to provide the PhD. students with a user-oriented overview of quantum chemistry with a pragmatic aim to apply the QC tools to assist experiment. Emphasis will be put on the theoretical support of various types of spectroscopies. The student will be able to use techniques of theoretical chemistry to interpret experimental data. At the user level, he will understand the concepts of quantum theory of molecules and statistical mechanics.
Literature -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (06.09.2019)

1. Frank Jensen: Introduction to Computational Chemistry. Wiley, 3rd edition, 2017.

2. Christopher J. Cramer: Essentials of computational chemistry. Wiley, 2006.

3. Jeremy Harvey: Computational Chemistry. Oxford Chemistry Primer, Oxford, 2018.

Syllabus -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)

1. Basics of applied quantum chemistry: methods and basis sets

2. Geometry optimization: algorithms and applications

3. Optimization of large molecules: semiemprical methods, molecular mechanics and force fields

4. Transition states and reaction paths

5. Thermodynamics of chemical reactions in the gas phase: foundations of statistical thermodynamics and applications in the context of quantum chemistry

6. Electrical properties of molecules: approaches and applications

7. Analysis of wave function: population analysis, NBO

8. Modeling of vibrational spectra

9. Modeling electronic spectra 1: UV spectra

10. Modeling of electronic spectra 2: X-ray spectra

11. Theoretical foundations of photochemistry, fluorescence spectroscopy

12. Modeling of condensed phase reactions: implicit models, computational electrochemistry

13. Molecular Simulations 1: Monte Carlo Methods

14. Molecular simulations 2: molecular dynamics, ab initio MD

Entry requirements -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)

Basic knowledge of quantum mechanics, quantum chemistry and physical chemistry.