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The effect of solvation on vertical ionization energy of thymine: from microhydration to bulk
The effect of hydration on the vertical ionization energy (VIE) of thymine was characterized using equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods. We considered several microsolvated clusters as well as thymine solvated in bulk wa...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3116069/ https://ncbi.nlm.nih.gov/pubmed/21500795 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp110438c |
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