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First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate.
J Phys Chem B. 2012 Jun 21;116(24):7269-80. doi: 10.1021/jp301925k. Epub 2012 May 4.
J Phys Chem B. 2012.
PMID: 22497288
Free PMC article.
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.
Ghosh D, Isayev O, Slipchenko LV, Krylov AI.
Ghosh D, et al.
J Phys Chem A. 2011 Jun 16;115(23):6028-38. doi: 10.1021/jp110438c. Epub 2011 Apr 18.
J Phys Chem A. 2011.
PMID: 21500795
Free PMC article.
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