Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

Méndez-Hernández, Dalvin D.; Tarakeshwar, Pilarisetty; Gust, Devens; Moore, Thomas A.; Moore, Ana L.; Mujica, Vladimiro

doi:10.1007/s00894-012-1694-7

Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

Journal Article · Sun Dec 09 04:00:00 EST 2012 · Journal of Molecular Modeling

DOI:https://doi.org/10.1007/s00894-012-1694-7· OSTI ID:1383178

Méndez-Hernández, Dalvin D.; Tarakeshwar, Pilarisetty; Gust, Devens; Moore, Thomas A.; Moore, Ana L.; Mujica, Vladimiro

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Bio-Inspired Solar Fuel Production (BISfuel)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001016

OSTI ID:: 1383178

Journal Information:: Journal of Molecular Modeling, Journal Name: Journal of Molecular Modeling Journal Issue: 7 Vol. 19; ISSN 1610-2940

Publisher:: Springer-Verlag

Country of Publication:: United States

Language:: English

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Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

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