Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00658
Abstract: The capability of the multiconfigurational restricted active space approach to identify electronic structure from spectral fingerprints is explored by applying it to iron L-edge X-ray absorption spectroscopy (XAS) of three heme systems that represent the… read more here.
Keywords: absorption; ray absorption; electronic structure; edge ... See more keywords
A cookbook for the investigation of coordination polymers by transition metal K-edge XMCD.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of synchrotron radiation"
DOI: 10.1107/s1600577521004884
Abstract: In order to disentangle the physical effects at the origin of transition metal K-edge X-ray magnetic circular dichroism (XMCD) in coordination polymers and quantify small structural distortions from the intensity of these signals, a systematic… read more here.
Keywords: metal edge; transition metal; coordination; xmcd ... See more keywords