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Dispersion corrected DFT approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and their Dimers
Computational spectroscopy techniques have become in the last years effective means to analyze and assign infrared (IR) spectra for molecular systems of increasing dimensions and in different environments. However, transition from compilations of harmonic data to full anharmonic simulations of spect...
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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/PMC4612423/ https://ncbi.nlm.nih.gov/pubmed/24531740 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c3cp54724h |
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