Soultana Macridis, Enrique Garcia Bengoechea, Alex M McComber, Judi Jacobs, Ann C Macaulay
Active transportation to support diabetes prevention: Expanding school health promotion programming in an Indigenous community
Evaluation and program planning
introduce third installment compas project computational database polycyclic aromatic systems focused pericondensed polybenzenoid hydrocarbons installment develop two datasets containing optimized groundstate structures selection molecular properties 39k 9k pericondensed polybenzenoid hydrocarbons gfn2xtb camb3lypd3bjccpvdzcamb3lypd3bjdef2svp levels respectively manuscript details enumeration data generation processes describes information available within datasets indepth comparison two types computation performed found geometrical disagreement maximal slightlydistorted molecules addition datadriven analysis structureproperty trends pericondensed pbhs performed highlighting effect size pericondensed islands linearly annulated rings homolumo gap insights described herein important rational design novel functional aromatic molecules use eg organic electronics generated datasets provide basis additional datadriven machine deeplearning studies chemistry