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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...
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| Udgivet i: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American Chemical
Society
2018
|
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6287222/ https://ncbi.nlm.nih.gov/pubmed/30449106 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.8b02963 |
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