Tessera

@origreen.bsky.social

Renana Poranne @aromaticist.bsky.social · 2y ago

🥳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

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...

pubs.rsc.org

Renana Poranne @aromaticist.bsky.social · 2y ago

Super excited that my first post on bsky is to share our latest work! Gabby Warren and Kasia Pienko elucidate the effects of benzoheterocyclic annelation on the s-indacene core. Such a fun collaborative effort with the Haley and Wu labs 😍 Now in ChemicalScience😁 pubs.rsc.org/en/content/a...

Effects of benzoheterocyclic annelation on the s-indacene core: a computational analysis

Aromaticity and antiaromaticity are pivotal concepts in chemistry, with significant implications for molecular properties and reactivity. In particular, thanks to their increased conductivity and smal...

pubs.rsc.org