358 citations · 2.5k across the 53 of their papers we have counts for
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Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Probing Disorder in 2CzPN using Core and Valence States
Nathalie K. Fernando, Martina Stella, William Dawson +4
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emi…
Efficient extraction of resonant states in systems with defects
Ivan Duchemin, Luigi Genovese, Eloïse Letournel +2
We introduce a new numerical method to compute resonances induced by localized defects in crystals. This method solves an integral equation in the defect region to compute analytic…