Frank Neese

High-Resolution X-ray Absorption Spectroscopy of Soluble Methane Monooxygenase: Room Temperature and Cryogenic Insights into Active Site Electronic Structure Modulation

Abstract Room temperature HERFD XAS (High Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy) data collected on the stable Fe(III)Fe(III) (ox) and Fe(II)Fe(II) (red) states of the soluble methane monooxygenase hydroxylase (sMMOH) from Methylosinus trichosporium...

Fully internally contracted multi-reference configuration interaction methods as efficient tools for the calculation of exchange couplings in organic biradicals

The accurate computation of magnetic exchange interactions in organic biradicals often requires computationally demanding multi-reference configuration interaction (MRCI) methods. However, the large configuration spaces associated with uncontracted approaches limit their applicat...