A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin
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چکیده
منابع مشابه
A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin.
High-valent oxo-metal complexes exhibit correlated electronic behavior on dense, low-lying electronic state manifolds, presenting challenging systems for electronic structure methods. Among these species, the iron-oxo (IV) porphyrin denoted Compound I occupies a privileged position, serving a broad spectrum of catalytic roles. The most reactive members of this family bear a thiolate axial ligan...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4755290