A GGA plus U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin Article

Elenewski, Justin E, Hackett, John C. (2012). A GGA plus U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin . JOURNAL OF CHEMICAL PHYSICS, 137(12), 10.1063/1.4755290

Open Access

keywords

  • BOND
  • CHLOROPEROXIDASE COMPOUND-I
  • CYTOCHROME-P450
  • Chemistry
  • Chemistry, Physical
  • DENSITY-FUNCTIONAL THEORY
  • EPOXIDATION
  • HYDROXYLATION
  • MAGNETIC-PROPERTIES
  • Physical Sciences
  • Physics
  • Physics, Atomic, Molecular & Chemical
  • QM/MM
  • REACTIVE INTERMEDIATE
  • STATES
  • Science & Technology

Digital Object Identifier (DOI)

publisher

  • AMER INST PHYSICS

volume

  • 137

issue

  • 12