A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions-Reference-Cited by-同舟云学术

A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions

Published:2023-05-31 Issue:22 Volume:14 Page:5203-5209
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Ghosh Soumen¹^ORCID,Mukamel Shaul²^ORCID,Govind Niranjan¹^ORCID

Affiliation:

1. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

2. Department of Chemistry and Physics and Astronomy, University of California, Irvine, California 92697-2025, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c00611

Reference54 articles.

1. The 1s x-ray absorption pre-edge structures in transition metal oxides

2. K-edge absorption spectra of selected vanadium compounds

3. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

4. Ab Initio Calculation of the Cr K Edge in Al2O3Cr3

5. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

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