density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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Showing 2012 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2012★ 40 cited
Donor and acceptor levels of organic photovoltaic compounds from first principles
Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park +4
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Ne…
cond-mat.mtrl-sci2012★ 34 cited
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
Burak Himmetoglu, Alex Marchenko, Ismaila Dabo +1
In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic…
cond-mat.mtrl-sci2012★ 6 cited
Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
Ismaila Dabo
In surface catalysis, the adsorption of carbon monoxide on transition-metal electrodes represents the prototype of strong chemisorption. Notwithstanding significant changes in the…