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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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Bibliografske podrobnosti
Main Authors: Ghosh, Debashree, Isayev, Olexandr, Slipchenko, Lyudmila V., Krylov, Anna I.
Format: Artigo
Jezik:Inglês
Izdano: 2011
Teme:
Online dostop: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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