grant

A simple-to-use quantum chemistry programme for interpreting the spectroscopy of metalloenzymes

Organization UKRILocation United Kingdom
UKRIUK ResearchGrantActive
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Kestrel is a programme written at York which uses semi-empirical methods for the interpretation of UV/vis, magnetic spectroscopic and magnetic susceptibility measurements for transition metal complexes. The programme currently takes as its input the d-electron count of the metal ion, the arrangement of ligands around the metal (from X-ray…

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A simple-to-use quantum chemistry programme for interpreting the spectroscopy of metalloenzymes — UKRI | United Kingdom | Dev Procure