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Last update: Pátková Vlasta (19.11.2018)
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Last update: Pátková Vlasta (19.11.2018)
Students will be able to :
understand and employ basic terms of quantum chemistry
find optimum geometry of organic compounds and transition states
use various methods of computational chemistry
predict (on the basis of quantum-chemical calculations) the course of chemical reactions and various spectra of organic compounds |
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Last update: Pátková Vlasta (19.11.2018)
R: Bachrach S. M.: Computational Organic Chemistry, WILEY 2006 A: Helgaker T., Jorgensen P., Olsen J.: Molecular Electronic-Structure Theory, WILEY 2013 A: Szabo A., Ostlund N. S.: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications 1996 |
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Last update: Pátková Vlasta (19.11.2018)
Lectures available in electronic form from the lecturer |
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Last update: Pátková Vlasta (19.11.2018)
Theory of chemical bonding and tools of quantum chemistry:
Molecular dynamics:
Correlated methods:
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Last update: Pátková Vlasta (19.11.2018)
Organic Chemistry II, Physical Chemistry II |
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Last update: Pátková Vlasta (19.11.2018)
It is compulsory to pass written examination test with the result at least 50%, and finally to pass successfuly the oral examination. |