Variační a poruchové výpočty interakčních energií nekovalentních klastrů
Calculation of noncovalent interactions in set of complexes containing halogen atom (called Halogensx10) is the main subject of this thesis. Wide variety of semiempirical quantum mechanical (SQM) methods (AM1, RM1, PM3, PM6 and SCC-DFTB augmented with empirical correction for dispersion interaction...
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| Format: | Dissertation |
| Language: | English |
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2012
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| Online Access: | http://www.nusl.cz/ntk/nusl-310184 |