26 citations · 187 across the 14 of their papers we have counts for
Showing 2016 · physics.chem-phShow all
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physics.chem-ph2016★ 11 cited
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ based correction of self-interaction error
Glenn Moynihan, Gilberto Teobaldi, David D. O'Regan
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predo…
physics.chem-ph2016★ 18 cited
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
David H. P. Turban, Gilberto Teobaldi, David D. O'Regan +1
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the penta…