John E. McGrady studies how electronic structure controls the chemical bonds and magnetism of inorganic metal clusters. In an endohedral metal cluster, a metal atom sits inside a cage; calculating the interaction between that atom and the cage can distinguish a nearly independent enclosed metal from a structure with strongly shared electron density. His group uses density functional theory and multiconfigurational methods to examine these possibilities.[ref]
https://www.chem.ox.ac.uk/people/john-mcgrady. Research interests: electronic structure of cluster compounds and endohedral clusters
Homepage: mcgrady.chem.ox.ac.uk/
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