4 search results for “density functional calculations” in the Public website
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Stereoelectronic and conformational effects in oxocarbenium, iminium and iminosugar ammonium ions
Promotor: G.A. van der Marel, Co-promotor: J.D.C. Codée
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How a bachelor’s student contributed to better chemical simulations
Doğukan Yilmaz chose a study that aligned with his favourite subjects, and it paid off. For his bachelor thesis, he developed a new model to better predict an important chemical reaction. ‘On the edge of what is possible at the bachelor level,’ his supervisors write. Thanks to his impressive achievements,…
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Glycosyl Cations in Glycosylation Reactions
This thesis describes the use of a combined approach of computational and experimental techniques to gain novel insights to understand the glycosylation reaction and its reactive intermediates.
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Explorations of Water Oxidation Catalysis in Explicit Solvent
In the search for sustainable energy solutions, the idea of artificial photosynthesis has been proposed as an approach with which to use water and sunlight to produce hydrogen.