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Frequency Range Selection Method for Vibrational Spectra
[Image: see text] Theoretical calculations of vibrational properties are widely used to explain and predict experimental spectra. However, with standard quantum chemical methods all molecular motions are considered, which is rather time-consuming for large molecules. Because typically only a specifi...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6287222/ https://www.ncbi.nlm.nih.gov/pubmed/30449106 http://dx.doi.org/10.1021/acs.jpclett.8b02963 |