the Kulik Group
@KulikGroup
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Inorganic Design, Computational Chemistry, Machine Learning, and Enzyme Catalysis Research Group in Chemical Engineering at MIT. Led by Prof. Heather J. Kulik
Cambridge, MA
Joined October 2016
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
https://t.co/vKdVpRAIGu
pubs.acs.org
We conducted a study on the performance of the local hybrid exchange–correlation functional PBE0r for a set of 95 experimentally characterized iron spin-crossover (SCO) complexes [Vennelakanti, V.;...
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Please check out our work @J_A_C_S on Multicolor and White Emission from Mechanically Caged AIEgens. https://t.co/QIVwHReW4T I am glad it is also selected as the ACS Editor’s Choice! This work was done with a phenomenal undergrad @CHEM_Kecheng who will apply for grad school soon
pubs.acs.org
Aggregation-induced emission luminogens (AIEgens) that respond to mechanical force are increasingly used as force probes, memory devices, and advanced security systems. Most of the known mechanisms...
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Congratulations to @davidwkastner for receiving a CCG Excellence award from @ACSCOMP! Come check out his poster to hear about his metalloenzyme work! You can find him right by the 🍿
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Great to see our resident artist/scholar @davidwkastner featured by MIT news. Congratulations David!
Bioengineer and artist David Kastner seeks to unlock the secrets of catalysis and improve science communication through eye-catching visuals. https://t.co/FD32Z5ROwa
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The next chapter in designing MOFs with the stability needed for practical applications. @ggterrones 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 @JACS:
MOF Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set | Journal of the American Chemical Society @MIT @ScienceMIT @KulikGroup @MITChemE @ChemistryMIT #MOF #Stability #DataDriven #Models #WS24
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🧵1/5 New perspective on how LLMs are catalyzing chemistry education! https://t.co/uV5Wa0vosK Fun collaboration with @chenru_duan*, @drecmb*, Anna Sotnikova, Yi Qu, @KulikGroup, @ABosselut, Jinjia Xu, and @pschwller!
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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. https://t.co/5vrK8KIcC7
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This week, I talked to @SchindlerLab and @KulikGroup 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. https://t.co/BGFzF3mF4I
cen.acs.org
Researchers devise criteria for cycloaddition between acyclic oximes and alkenes
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Our collaboration with @SchindlerLab is out in @ScienceMagazine! We found that tuning frontier orbital energies enables the generalization of this powerful photo-catalyzed reaction! https://t.co/VOeZNPbPtP Congratulations to @chem_em, @ggterrones, @KevlishviliIlia and @CciMonet!
science.org
The aza Paternò–Büchi reaction is a [2+2]-cycloaddition reaction between imines and alkenes that produces azetidines, four-membered nitrogen-containing heterocycles. Currently, successful examples...
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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. https://t.co/cLyoGf0Tg9
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🎉Congratulations to Akash Ball from @KulikGroup & @MITChemE and Jonathan Bessette from @MITMechE on being named 2024-2025 J-WAFS Fellows. The fellowship honors PhD students tackling key global water and food challenges. https://t.co/IWpOdLgMmd
news.mit.edu
MIT’s Abdul Latif Jameel Water and Food Systems Lab (J-WAFS) has awarded fellowships to PhD students Jonathan Bessette and Akash Ball, who are working on ways to create water desalination systems in...
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The @kalowlab and @KulikGroup are advancing thioesters as dynamic cross-links in hydrogels. Understanding #thiosters behavior in water can influence biomedical materials and environmental sustainability. @MITChemE @MacroJrnls_ACS
https://t.co/gIjoGP3Zb0
pubs.acs.org
Thioesters are an essential functional group in biosynthetic pathways, which has motivated their development as reactive handles in probes and peptide assembly. Thioester exchange is typically...
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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
advanced.onlinelibrary.wiley.com
Described in this study is a hybridization strategy combining conductive metal-organic frameworks (MOFs) and polymers for improved gas sensing. Significant enhancements in sensor recovery kinetics,...
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New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions ( https://t.co/RwXUSEISmq). 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
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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 @MooreGroupUIUC with @CraigGroup_Duke and @KulikGroup under @CciMonet
pubs.acs.org
Polymers that release small molecules in response to mechanical force are promising candidates as next-generation on-demand delivery systems. Despite advancements in the development of mechanophores...
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Check out this great mechanochemistry collaboration from the @CciMonet team!
Wondering how to generate HF via force? Check out my latest paper of self-amplified mechanochemically HF release and cascaded degradable polymer @J_A_C_S! Truly grateful for the support and collaboration with Dr. @KevlishviliIlia from Prof. @KulikGroup, and Prof. @johnsonchem!
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A very cool experience to collaborate with the @vilar_group on the this exciting family of complexes. Congratulations @ggterrones and the rest of the team! Check it out #openaccess in @angew_chem!
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Check out the fascinating chemistry that @KevlishviliIlia and @ggterrones studied in collaboration with the @SchindlerLab! Now in @ACSCatalysis!
How would you make these macrocyclic dimers in a single transformation? We figured it out in a great collaboration with the Kulik lab @KulikGroup as part of @CciMonet ! Congratulations to Cody, Scott, Ilia, Gianmarco, and Emily! https://t.co/XvmwXUKBqS
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Congratulations Yeongsu! We're so excited to see what you do next in your independent career!
UH Chemistry @uh_chem of @UH_NSM is excited to announce Prof. Yeongsu Cho's joining the department faculty starting in Fall 2024! Her research will be focused on functional materials discovery through excited state theoretical methods and machine learning. Welcome to @UHouston!
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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 @HusainAdamji reveals their overlooked potential, now in @JCatal_J! https://t.co/w3itt2xy7K
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