Reposted by @origreen.bsky.social
🥳Busy week for the Poranne Group!
👩💻Alex's latest paper just hit the presses at PCCP!
🤓Our adventures in the land of polycyclic aromatic systems continue as we explore the diradical character of 20k PBHs using xTB fractional occupation
pubs.rsc.org/en/content/a...
#ChemSky #PiSky #Polyaromatic
pubs.rsc.org
Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation
Polybenzenoid hydrocarbons (PBHs) have garnered significant attention in the field of organic electronics due to their unique electronic properties. To facilitate the design and discovery of new funct...
