Relativistic local hybrid functionals and their impact on 1s core orbital energies-Reference-Cited by-同舟云学术

Relativistic local hybrid functionals and their impact on 1s core orbital energies

Published:2020-06-07 Issue:21 Volume:152 Page:214103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Maier Toni M.¹²^ORCID,Ikabata Yasuhiro³^ORCID,Nakai Hiromi¹³⁴^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan

2. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany

3. Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan

4. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520, Japan

Funder

Japan Society for the Promotion of Science

Ministry of Education, Culture, Sports, Science and Technology

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0010400

Reference75 articles.

1. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

2. High-Resolution X-ray Emission and X-ray Absorption Spectroscopy

3. K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

4. Sensitivity of X-ray Core Spectroscopy to Changes in Metal Ligation: A Systematic Study of Low-Coordinate, High-Spin Ferrous Complexes

5. Two‐Color Valence‐to‐Core X‐ray Emission Spectroscopy Tracks Cofactor Protonation State in a Class I Ribonucleotide Reductase

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