Renana Poranne
@aromaticist.bsky.social
Computational chemistry prof using phys org and machine learning to study aromatic molecules; mom; opera singer; music-lover; bookworm; cupcake connoisseur.
Everyone knows I love aromatic compounds... but what about *metallaaromatic* ones?! In a cool exp/comp collaboration with the de Ruiter Group, we find new cobalt macrocycles and show that they are metallaromatic thanks to metal-ligand coordination! doi.org/10.26434/che... #ChemSky #PiSky
Are polycyclic aromatics really "delocalized"? 🤔 We used deep learning to answer the question "How local is “local”?" and revealed locality of the induced magnetic field. Congrats to our two amazing undergrads, Yair and Aviad, and to our awesome postdoc, Sabyasachi! pubs.aip.org/aip/jcp/arti...
How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons
We investigate the locality of magnetic response in polycyclic aromatic molecules using a novel deep-learning approach. Our method employs graph neural networks
pubs.aip.org
BN-doped polybenzenoids are a very promising direction for new functional aromatic systems... But can we predict how BN pairs affect properties? YES, WE CAN! And guess what!? Turns out it has to do with aromaticity... COMPAS-4 is here! 23k BN-PBHs 😀 chemrxiv.org/engage/chemr... #ChemSky #PiSky
🥳🥳Check out our latest cover in Chem Sci! It's the indenofluorene machine!!! 🏭 HUGE thanks to Vitalii Stetsovych for the amazing artwork (and for putting up with me) and to Roi Poranne for finishing touches! 😍 pubs.rsc.org/en/content/a... With @uohaleylab.bsky.social @judywuchem.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
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
New cover alert!! Check out our gorgeous new cover on #JACS_Au, courtesy of the talented Roi Poranne 😍 With the de Ruiter group, we report on reversible 1,2-methyl migration in PCNHCP Cobalt(I) Complexes pubs.acs.org/doi/10.1021/...
Four requests to review in the past week. Is there some disturbance in the force I am not aware of? 🧐
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