The goal of the PhD work is to provide ab initio prediction of the chemical properties using robust and accurate computational chemistry tools for those species which are relevant for present and future chemical industry. For instance, the deeper understanding of the reaction mechanism of chemical synthesis of isocyanates can fuel the design of more selective catalysts to avoid the complication from the formation of the by-products such as interference and poor atom economy. Furthermore, the characterization of these chemicals can be used for the better design of their chemical separation.
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