Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy-Reference-Cited by-同舟云学术

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Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy

Published:2022-04-12 Issue:15 Volume:13 Page:3438-3449
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Cunha Leonardo A.¹²^ORCID,Hait Diptarka¹²^ORCID,Kang Richard¹²,Mao Yuezhi³^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

3. Department of Chemistry, Stanford University, Stanford, California 94305, 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.2c00578

Reference136 articles.

1. Probing the Local Coordination Environment for Transition Metal Dopants in Zinc Oxide Nanowires

2. Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy

3. A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes

4. Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds

5. Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

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