Ab initio methodology for reliable calculations of ionization energies and  redox potentials in condensed phase will be discussed. The computational scheme based on equation-of-motion coupled-cluster (EOM-CC) methods and the effective fragment potential (EFP) approach will be presented. The performance of the EOM-CC/EFP protocol will be demonstrated by calculations of ionization energies and redox potentials of aqueous phenol and phenolate. The results for selected biomolecules (nucleobases, sugars, fluorescent proteins and their chromophores) will also be presented.

First-principle approaches for calculating ionization energies and redox potentials of molecules in gas phase and solutions

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.