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Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation()
Computation of full infrared (IR) and Raman spectra (including absolute intensities and transition energies) for medium- and large-sized molecular systems beyond the harmonic approximation is one of the most interesting challenges of contemporary computational chemistry. Contrary to common beliefs,...
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| Publicado no: | Phys Chem Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4604664/ https://ncbi.nlm.nih.gov/pubmed/24346191 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c3cp53413h |
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