First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches-Reference-Cited by-同舟云学术

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Published:2013 Issue:19 Volume:15 Page:7260
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Maganas Dimitrios,Roemelt Michael,Hävecker Michael,Trunschke Annette,Knop-Gericke Axel,Schlögl Robert,Neese Frank

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2013/CP/C3CP50709B

Reference91 articles.

1. NEXAFS investigations of transition metal oxides, nitrides, carbides, sulfides and other interstitial compounds

2. L-edge XANES of 3d-transition metals

3. Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

4. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

5. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

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