Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra-Reference-Cited by-同舟云学术

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Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra

Published:2022-11-16 Issue:12 Volume:18 Page:7620-7629
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Annegarn Marcus¹²,Kahk Juhan Matthias³^ORCID,Lischner Johannes¹²^ORCID

Affiliation:

1. Departments of Materials, Imperial College London, LondonSW7 2AZ, United Kingdom

2. The Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, LondonSW7 2AZ, United Kingdom

3. Institute of Physics, University of Tartu, W. Ostwaldi 1, 50411Tartu, Estonia

Funder

Royal Society

European Commission

Eesti Teadusagentuur

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00817

Reference54 articles.

1. Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization

2. X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers

3. X-ray absorption spectrum simulations of hexagonal ice

4. The interpretation of X-ray absorption spectra of water and ice

5. Use of X-ray Absorption Spectroscopy To Speciate Manganese in Airborne Particulate Matter from Five Counties Across the United States

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