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National Repository of Grey Literature 2 records found  Search took 0.00 seconds. 
Použitelnost výpočetních metod kvantové chemie pro studium interakcí v biologických systémech
 PLAČKOVÁ, Lydie
The theoretical part of the Master´s thesis describes ab initio methods in quantum chemistry and semiempirical methods, which represents a way in overcoming of main disadvantages in ab initio methods (costs, speed). The experimental part was focused on comparison highly accurate CCSD(T) method with used semiempirical methods (AM1, PM3, PM6, and PM7). The data were mostly compared on small model systems with ions, which are an essential part of many biological systems. Furthermore, the applicability of semiempirical methods was examined for the description of intra- and intermolecular hydrogen bonds and van der Waals interactions.
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Simulační modely lesních porostů
 Zach, Jan
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