Home > Search Results: keywords:"kvantová mechanika|fotoeletronová spektra|konjugované molekuly|elektronové přechody|molekulární a elektronová dynamika"
Search:
Search Tips :: Advanced Search
Search collections:
Sort by: Display results: Output format:
National Repository of Grey Literature 1 records found  Search took 0.01 seconds. 
Quantum mechanical study of the electron hoping processes of conjugated systems.
 Tichý, Ondřej ; Burda, Jaroslav (advisor) ; Pittner, Jiří (referee)
In this thesis the electron hopping of selected heterocyclic compounds and selected carotenoids was studied using QM/MM simulations of excited states dynamics. Tully electron hopping and semiempirical methods OMx in combination with MRCI method was used in the simulations. Calculations were performed using Newton-X, MNDO99, MNDO2020 and Gromacs. The lifetimes of the excited states were estimated based on the simulations. The results showed that used methods correctly describes the time evolution of excited states of heterocyclic compounds. In case of carotenoids only deexcitation from first excited state was described correctly.
Detailed record

Interested in being notified about new results for this query?
Subscribe to the RSS feed.
Digital Repository :: Search :: Submit :: Personalize :: Help
Powered by Invenio v1.1.2
Maintained by admin.invenio@techlib.cz
This site is also available in the following languages:
Česky  English