Time to get the wrinkles out! Spin behavior and disrupted scaling relations distinguish Fe polyolefin CH activation catalysts from their established Ru counterparts. A #compchem screen by Husain Adamji reveals their overlooked potential, now in Journal of Catalysis! authors.elsevier.com/a/1icWB4-S8jXNf

Congratulations Yeongsu! We're so excited to see what you do next in your independent career!

Check out the fascinating chemistry that Ilia Kevlishvili and Gianmarco studied in collaboration with the SchindlerLab! Now in ACS Catalysis!

A very cool experience to collaborate with the @vilar_group on the this exciting family of complexes. Congratulations Gianmarco and the rest of the team! Check it out #openaccess in Angewandte Chemie!

Check out this great mechanochemistry collaboration from the MONET-CCI team!

Check out our new comprehensive study of a gaseous signaling molecule releasing mechanophore using the diradical-elimination cascade strategy. This is a highly collaborative work of The Moore Group with Craig Group and the Kulik Group under MONET-CCI pubs.acs.org/doi/10.1021/ja…

New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions (arxiv.org/abs/2404.13430). React-OT formulates TS search as a transport problem, approaching chemical accuracy while taking only 0.5 seconds in inference on a single GPU. #compchem

Just out in @AdvSciNews: We report on a conductive polymer/MOF (metal-organic framework) composite, designed for highly reversible chemical detection🚨🚨🚨 Advanced Materials - Wiley Online Library onlinelibrary.wiley.com/doi/10.1002/ad…

The Kalow Lab and the Kulik Group are advancing thioesters as dynamic cross-links in hydrogels. Understanding #thiosters behavior in water can influence biomedical materials and environmental sustainability. MIT ChemE Dept ACS Macro Journals pubs.acs.org/doi/full/10.10…

🎉Congratulations to Akash Ball from the Kulik Group & MIT ChemE Dept and Jonathan Bessette from MIT MechE on being named 2024-2025 J-WAFS Fellows. The fellowship honors PhD students tackling key global water and food challenges. news.mit.edu/2024/mit-phd-s…

A new system can monitor harmful gases, such as nitrogen dioxide, at low cost. While typical sensors can be used only once or a few times, the new material works continuously. “You want to be able to detect and reuse,” Aristide Gumyusenge says. mitsha.re/JWKq50RN1fB

Our collaboration with SchindlerLab is out in Science Magazine! We found that tuning frontier orbital energies enables the generalization of this powerful photo-catalyzed reaction! science.org/doi/10.1126/sc… Congratulations to Emily Wearing, Gianmarco, Ilia Kevlishvili and Center for Molecularly Optimized Networks (MONET)!

This week, I talked to SchindlerLab and the Kulik Group about laying down the ground rules for piecing together azetidine rings in a light-powered reaction! This one's for the o-chem nerds. And anyone who likes adorably tiny heterocycles. cen.acs.org/synthesis/rule…

A new computational method can predict chemical reactions that could generate compounds with desirable pharmaceutical properties. The approach could help drug companies design molecules of interest, before spending money on a process that might not work. mitsha.re/SXTM50SsXQY

🧵1/5 New perspective on how LLMs are catalyzing chemistry education! chemrxiv.org/engage/chemrxi… Fun collaboration with Chenru Duan*, Andrés M Bran*, Anna Sotnikova, Yi Qu, the Kulik Group, Antoine Bosselut, Jinjia Xu, and @pschwller!

The next chapter in designing MOFs with the stability needed for practical applications. Gianmarco greatly expands the number of MOFs with annotated aqueous stability and shows how ML models trained on these data can be used to find water- and acid-stable MOFs! Now in John Callahan:

Great to see our resident artist/scholar David W. Kastner featured by MIT news. Congratulations David!

Congratulations to David W. Kastner for receiving a CCG Excellence award from ACS COMP! Come check out his poster to hear about his metalloenzyme work! You can find him right by the 🍿

Please check out our work J. Am. Chem. Soc. on Multicolor and White Emission from Mechanically Caged AIEgens. pubs.acs.org/doi/10.1021/ja… I am glad it is also selected as the ACS Editor’s Choice! This work was done with a phenomenal undergrad Kecheng Wang who will apply for grad school soon

Rajpurohit, Vennelakanti, and Kulik show how local hybrids can be tuned to correctly predict spin crossover behavior in Fe(II) complexes with respect to experimental reference data at reduced computational cost and complexity. @kulikgroup go.acs.org/baK