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Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar Tensor
[Image: see text] Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is, however, often difficult to understand such spectra at a microscopic level. Ab initio molecular dynamics has repeatedly proved to be suitab...
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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/PMC9933433/ https://www.ncbi.nlm.nih.gov/pubmed/36695707 http://dx.doi.org/10.1021/acs.jctc.2c00788 |