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Molecular modelling - Structure and Properties of Lanthanocenes
 Šik, Václav ; Zmrzlý, Martin (referee) ; Richtera, Lukáš (advisor)
Molecular modeling allows predicting the behavior of new materials and assist in the otherwise difficult to interpret experimental data. Visualization was made of selected molecular orbitals and maps of electrostatic potentials and electron densities. Subsequently, using computer programs were from the theoretical bond lengths and angles. From these data we can infer structure prediction and subsequent drawing behavior of molecules and their use in polymer synthesis. With catalysis lanthanodicen complexes may arise biodegradable substance that could have applications in biomedicine. Data structurally similar, already characterized compounds, was obtained from CCDC (Cambridge Crystallographic Data Centre) and then confronted us with the calculated data.
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1 Šik, Vladimír
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