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On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
[Image: see text] We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dyn...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5472367/ https://www.ncbi.nlm.nih.gov/pubmed/28489368 http://dx.doi.org/10.1021/acs.jctc.6b01018 |