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An estimation of molecular dynamic behaviour in a liquid using core-loss spectroscopy
We report an effective approach for estimating the dynamic behaviour of molecules in liquid from their core-loss spectra by combining molecular dynamics simulations and first-principles band-structure calculations. The carbon K-edge of the technologically important methanol was calculated, and the e...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3868954/ https://www.ncbi.nlm.nih.gov/pubmed/24356101 http://dx.doi.org/10.1038/srep03503 |