Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States
Author:
Affiliation:
1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
Funder
Division of Chemistry
Emory University
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00493
Reference137 articles.
1. Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept
2. A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes
3. Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x– (x = 3, 2)
4. On the oxidation state of ‘Fe’ in LaFe1−Ni O3
5. An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts
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