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Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
[Image: see text] The structure and dynamics of liquid water continue to be debated, with insight provided by, among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy 1b(1) feature. This split is yet to be reproduced by theory, and it remains unclear if these difficul...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601479/ https://www.ncbi.nlm.nih.gov/pubmed/37787584 http://dx.doi.org/10.1021/acs.jctc.3c00728 |