Toward robust computational electrochemi
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Liudmila Sviatenko; Olexandr Isayev; Leonid Gorb; Frances Hill; Jerzy Leszczynsk
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Article
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2011
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John Wiley and Sons
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English
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## Abstract A number of density functionals was utilized for the calculation of electron attachment free energy for nitrocompounds, quinones and azacyclic compounds. Different solvation models have been tested on the calculation of difference in free energies of solvation of oxidized and reduced fo