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Fletta eftir efnisorði "QM/MM"

Fletta eftir efnisorði "QM/MM"

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    Computational Studies of Oxygen Reduction Catalysts 
    Kirchhoff, Björn (University of Iceland, School of Engineering and Natural Sciences, Faculty of Physical Sciences, 2021-05-28)
    The oxygen reduction reaction (ORR) is of central importance in the development of more efficient and durable fuel cells and computer simulations can be used to help explain and predict properties of ORR catalysts. In this thesis, various simulation methods ...
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    Electronic structure calculations of spin-coupled iron-sulfur clusters 
    Benediktsson, Barði (University of Iceland, School of Engineering and Natural Sciences, Faculty of Physical Sciences, 2022-06-22)
    Iron-sulfur clusters are integral to the biochemistry of living organisms and a lot of effort has been devoted to research their structure and function. However, describing these polynuclear iron-sulfur clusters with computa tional chemistry poses a ...