Abhirup Patra, Ph.D.

The Roberto Car Group published in ACS Nano @ACSpublications: “Dynamic Metal–Support Interaction Dictates Cu Nanoparticle Sintering on Al2O3 Surfaces.” Congrats Jiayan, Roberto, and colleagues: doi.org/10.1021/acsnan…

Check out our new preprint on the electronic and inertial effects of merhylation on excited-state H-transfer (ESIHT) reactions for prototypical molecules, along with the predicted time-resolved x-ray photoelectron signature! chemrxiv.org/engage/chemrxi…

@PaesaniLab @J_A_C_S This is fantastic!

🚨 Just published in @J_A_C_S! 🚨 What happens to the pH of #water when it’s squeezed into a space thinner than a nanometer?🤔 👉 doi.org/10.1021/jacs.5… In our latest study, we show that sub-nanometer confinement suppresses #water autoionization, raising its pKw by more than 2 units!💧 This effect is driven by: ✅ Destabilization of OH⁻ at the interface ✅ Disruption of the hydrogen-bond network ✅ Suppression of the Grotthuss proton-hopping mechanism Our results highlight how nanoconfinement reshapes aqueous-phase chemistry, offering molecular insight critical for nanofluidics, catalysis, and membrane science. Stay tuned... 🏄‍♀️ Read more about our #machinelearning model of dissociable #water derived from density-corrected #DFT data: 🎯 nature.com/articles/s4146… 🎯 doi.org/10.1021/acs.jp… 👏 Congratulations to Saswata (@quantum_winger) and Suman (@SSuman_24)! 🙏 Big thanks to @NSF for funding and to @ACCESSforCI and @NERSC for providing computational resources! @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

My PhD student Harshan Reddy Gopidi together with colleagues and John Perdew, developed a very efficient and accurate method termed r2SCANY@r2SCANX based on Hartree-Fock density functional theory to correct for self-interaction in highly correlated oxides. arxiv.org/abs/2506.20635

@CorinWagen Interesting results. Is the structural distortion of the conformers handled well by all of these methods? Is there any plot of specific structural analysis for the slower and less accurate methods?

Plotting RMSE vs. time is even cooler. The Pareto frontier of methods studied here is basically (1) double hybrids or range-sep. hybrids with big basis set, (2) r2SCAN-3c, or (3) AIMNet2. AIMNet2 is basically as good as B97-3c despite being 8 OOM faster...

New preprint! With @JosephJGair1 + the Gair lab @MSUChem, we built a set of strained conformers for benchmarking DFT functionals and NNPs. Our new benchmark set, "Wiggle150", is substantially harder than previous conformational benchmarks, with an avg ∆E of 103 kcal/mol.

@F_Paesani @APSphysics Well deserved, a big congratulations!

I’m incredibly honored and humbled to be named an @APSphysics Fellow! This recognition belongs to all the amazing undergrad & grad students and postdocs, who’ve continued pushing #compchem boundaries through our #datadriven #manybody formalism! 🙌 1/2

@YunruiQ Many congratulations @YunruiQ

It has been a truly rewarding and enjoyable experience working in the Huang Group over past four years. I am deeply grateful to Prof. Huang for the continuous help, support and encouragement. Will carry forward the spirit of collaboration and exploration into my future endeavors!

@alexhdezgcia @UMontrealDIRO @Mila_Quebec Congratulations @alexhdezgcia !

I'm excited to share that I will start as an assistant professor at the Université de Montréal @UMontrealDIRO and @Mila_Quebec in January 2025. I'll keep doing machine learning research for climate and health applications: materials discovery, drug discovery and more! Hiring 👇

@chc273 Cool work, @chc273

Officially a chemist with strong “endorsement” from my favorite chemistry journal JACS

@ananthgr @IAScBng @iiscbangalore @chemengiisc Congratulations @ananthgr!

Happy to share that I have been selected as an Associate of the Indian Academy of Sciences @IAScBng! Looking forward to contribute to the activities of the academy. @iiscbangalore @chemengiisc

@CenterPoint @CenterPoint how is it possible that one block in Aliana, Richmond has power while the other block is out of power? Can you please explain? If this is how you guys handle a Cat 1; I wonder what would you do for a stronger one. It’s been almost more than 72 hours.

We’ve been all hands-on-deck through the night as #HurricaneBeryl made landfall with sustained winds of 80 mph and bringing the threat of flash flooding. We’re continuing to monitor conditions and impact to our system. As soon as safe to do so, you’ll see our crews headed out to start assessing damage and developing restoration plans. Stay safe and shelter in place, if possible. For outage count and safety tips, visit CenterPointEnergy.com/StormCenter

@AbhinavSRaman1 @iitmadras Congratulations @AbhinavSRaman1 !

I’m thrilled to share that I will be starting as an Asst. Professor in the Dept. of Chemical Engineering @iitmadras from Feb, 2025. Equally excited to be back in Chennai after 15 years! Huge thanks to all my mentors and family for their support!

@YunruiQ Congrats @YunruiQ

Our non-Markovian dynamics models effectively reveal ensembles of metastable PPIs for PROTAC design. One of our findings matches the co-crystal structure perfectly, whereas AlphaFold3 struggles to predict these PPIs: None of its 50 predictions are suitable for PROTAC discovery.

@zackulissi Super cool!

Check out the new repo and docs! Also fun to reflect on the projects highlighted in the tutorial: * 4 catalyst datasets, 1 direct air capture one * 10+ GNN open source implementations * ~70 trained model checkpoints released And a demo website/API to try models yourself!

@SmitBerend Congratulations @SmitBerend!

I am honored to announce my election as a foreign member of the Royal Netherlands Academy of Arts and Sciences (KNAW). This honor was made possible because of exceptional PhD students, postdocs, and colleagues. I am deeply grateful to all of them! knaw.nl/nieuws/knaw-ki…

@ananthgr @ChemRxiv Really cool work @ananthgr ! Will give it a read.

Interested in thermodynamics and statistical mechanics? On @ChemRxiv, I present a pedagogical approach to "derive" the combined first & second law of thermodynamics (dE = TdS - PdV) from statistical mechanics. Would be happy to hear your thoughts/comments. chemrxiv.org/engage/chemrxi…

@Sidd_Deshp Congratulations @Sidd_Deshp

Excited to share this new work in JACS in collaboration with Christopher Lab @ UCSB. doi.org/10.1021/jacs.4… We study the structure of M1-M2Ox catalysts for the case of WOx growth on Pt. A combined theoretical and experimental study shows that growth is structure-sensitive.

@zlwang_gt Congratulations!!

2024 Edition of our Ranking of Top Scientists in the field of Materials Science： research.com/scientists-ran… Honored to be ranked 1 in the world and 1 in United States. The full summary here: research.com/careers/world-…

@AdeeshKolluru Really cool work!

🚨 New work at the intersection of Diffusion x Catalysis x Optimization accepted at #ICML2024🎉! Introducing AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion ⚛️ Paper - arxiv.org/abs/2405.03962 Code - github.com/AdeeshKolluru/… 1/n

@DeblinaSarkar59 @timesofindia @EiSamay I really like the title for Ei Samay; did you get to choose that?

Great to see this feature in Times of India bengali version Ei Samay about my research journey. This highlights the role of my parents who are not only my inspiration but have made countless sacrifices all throughout their life for me. @timesofindia @EiSamay