Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Fe K‐edge XAS experimental and calculated spectra. Fe K‐edge XAS spectra were measured in the partial fluorescence yield mode on 3 mm DdHydAB samples at 10 K. (A) Fe K‐edge XAS difference spectra of DdHydAB Hox (black trace) and Hinact (green trace) both apo subtracted. (B) TD‐DFT calculated Fe K‐edge XAS spectra using the QM/MM Hox model (black trace) and the Hinact‐SH model (green trace), applying a 2 eV (FWHM) broadening and an energy shift of 30.2 eV.
