@article {43235,
	title = {First-principle protocol for calculating ionization energies and redox potentials of solvatedmolecules and ions: theory and application to aqueous phenol and phenolate},
	journal = {Journal of Physical Chemistry B},
	volume = {116},
	year = {2012},
	month = {JUN},
	pages = {7269-7280},
	abstract = {The effect of hydration on the lowest vertical ionization energy (VIE) of phenol and phenolate solvated in bulk water was characterized using the equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods (referred to as EOM/EFP) and determined experimentally by valence photoemission measurements using microjets and synchrotron radiation. The computed solvent-induced shifts in VIEs (Delta VIEs) are 0.66 and +5.72 eV for phenol and phenolate, respectively. Our best estimates of the absolute values of VIEs (7.9 and 7.7 eV for phenol and phenolate) agree reasonably well with the respective experimental values (7.8 +/- 0.1 and 7.1 +/- 0.1 eV). The EOM/EFP scheme was benchmarked against full EOM-IP-CCSD using microsolvated phenol and phenolate clusters. A protocol for calculating redox potentials with EOM/EFP was developed based on linear response approximation (LRA) of free energy determination. The oxidation potentials of phenol and phenolate calculated using LRA and EOM/EFP are 1.32 and 0.89 V, respectively; they agree well with experimental values.},
	doi = {10.1021/jp301925k},
	author = {Ghosh, Debashree and Roy, Anirban and Seidel, Robert and Winter, Bernd and Bradforth, Stephen and Krylov, Anna I.}
}
@article { ISI:000363916400006,
	title = {Feasibility of ionization-mediated pathway for ultraviolet-induced melanin damage},
	journal = {Journal of Physical Chemistry B},
	volume = {119},
	number = {42},
	year = {2015},
	month = {OCT},
	pages = {13288-13293},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Melanin is the pigment found in human skin that is responsible for both photoprotection and photodamage. Recently there have been reports that greater photodamage of DNA occurs when cells containing melanin are irradiated with ultraviolet (UV) radiation, thus suggesting that the photoproducts of melanin cause DNA damage. Photoionization processes have also been implicated in the photodegradation of melanin. However, not much is known about the oxidation potential of melanin and its monomers. In this work we calculate the ionization energies of monomers, dimers, and few oligomers of eumelanin to estimate the threshold energy required for the ionization of eumelanin. We find that this threshold is within the UV-B region for eumelanin. We also look at the charge and spin distributions of the various ionized states of the monomers that are formed to understand which of the ionization channels might favor monomerization from a covalent dimer.</p>},
	issn = {1520-6106},
	doi = {10.1021/acs.jpcb.5b08750},
	author = {Mandal, Mukunda and Das, Tamal and Grewal, Baljinder K. and Ghosh, Debashree}
}
