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Molecular Modelling

Credits 4
Hours per week 1 / 2 / 0
Examination Ex
Study Language English
Level Master subject
Guarantor prof. RNDr. Petr Bouř, CSc.

Summary

Students will obtain basic knowledge of quantum-chemical principles, molecular dynamics, and computationas in chemistry, Spectroscopic methods and properties are emphasized, such as NMR and vibrational spectroscopy. The lecture is completed by exercises with computers.

Syllabus

Overview of ab initio methods useful for computation of molecular properties will be given, with practical examples on computers. The topics include:
1. Classical and quantum concepts of molecular modelling
2. Ab initio methods and the Schrödinger equation
3. Basic axioms of quantum mechanics
4. Prediction of molecule properties from wavefunction
5. Approximate computational approaches in quantum mechanics
6. Density functional methods
7. Electromagnetic molecular properties
8. Energy minimalization, conformer averaging
9. Conformation analysis
10. Simulation of vibrational, optical, and NMR spectral properties
11. Prediction of protein structure, sequence analysis and protein structure
12. Solvent models for quantum computations
13. Applications of molecular modelling to new structural design

Literature

Z: P. Bouř, Základy kvantových výpočtů molekul http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf
Z: manual www.gaussian.com
D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics

UCT Prague
Technická 5
166 28 Prague 6 – Dejvice
IČO: 60461373
VAT: CZ60461373

Czech Post certified digital mail code: sp4j9ch

Copyright: UCT Prague 2017
Information provided by the Department of International Relations and the Department of R&D; technical support by the computing centre.
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