Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches-Reference-Cited by-同舟云学术

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Published:2019-02-21 Issue:7 Volume:150 Page:074104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Michelitsch Georg S.¹^ORCID,Reuter Karsten¹^ORCID

Affiliation:

1. Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching, Germany

Funder

Leibniz Supercomputing Centre

TUM Institute for Advanced Studies

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5083618

Reference112 articles.

1. NEXAFS Spectroscopy

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

3. Detailed study of pyridine at the C 1sand N 1sionization thresholds: The influence of the vibrational fine structure

4. Recent advances in x-ray absorption spectroscopy

5. Progress in the theory and interpretation of XANES

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