Gonthier, JérômeSteinmann, StephanRoch, LoïcRuggi, AlbertLuisier, NicolasSeverin, KayCorminboeuf, Clemence2012-07-232012-07-232012-07-23201210.1039/C2CC33886Fhttps://infoscience.epfl.ch/handle/20.500.14299/84144WOS:000307646700006The screening of molecular targets benefits greatly from rational design criteria, which can detect the most promising candidates. We demonstrate that π-depleted polyaromatic molecules present superior π-stacking ability. This counterintuitive realization is quantified using a novel computational criterion, LOLIPOP that identifies π-conjugated frameworks presenting the desired electronic features. The utility of the LOLIPOP criterion is demonstrated by identifing chemosensors presenting enhanced π-stacking ability.pi-stacking interactionschemosensorsdensity functional theorymolecular designtext::journal::journal article::research article