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I appreciate the skepticism around LK-99. Such skepticism is vital for breakthroughs. Yet, I'm troubled by some scientists' baseless negativity. Would their stance be the same if it has come from a US National lab? Skepticism is valid, but groundless negativity isn't. #LK99

Whenever I go to Prof. Parrinello and ask do you have a few minutes to look at interesting results, then he replies that he always has time to look at interesting science 😀

Such a proud moment 🇮🇳. Congratulations ISRO and India!!

We are delighted to share that Dr. Shivam Tripathi has recently Join of our department on September 15, 2023 as an Assistant Professor. @mseiitkanpur IIT Kanpur

Check out our recent work where we address the Nitrogen poisoning in Haber-Bosch catalysis at operando conditions. Comments and feedback are appreciated. Parrinello Group Luigi Bonati Simone Perego #catalysis #haberbosch #compchem chemrxiv.org/engage/chemrxi…

This is so exciting: We can now just see what happens at a molecular scale for incredibly important processes! chemrxiv.org/engage/chemrxi…

Check out our work on the characterization of the electronic, mechanical, and vibrational properties of CLS. With its superior optical and mechanical properties, CLS emerges as a promising material for future applications. Strachan Group Purdue MSE IIT Kanpur doi.org/10.1063/5.0164…

This ranking does not make sense, you can’t leave the happiest city of country out of top 7 #Kanpur

📢 Paper alert! 🚀After a long journey, our study on N2 decomposition on Fe(111) is out: 📰pnas.org/doi/abs/10.107… (chemrxiv.org/engage/chemrxi…) 🔍We used a combination of ML and enhanced sampling to shed light on the role of dynamics in industrial catalysis! Some juicy insights 🧨⤵️

Would you like to see the follow-up to this work? There's already a preprint with Shivam Tripathi on how lateral interactions with adsorbed nitrogen change this picture! The story gets even more interesting: chemrxiv.org/engage/chemrxi…

This has been such an amazing experience at MD@60. Meeting the extended Parrinello family is cherry on the cake CECAM JNCASR Bangalore

Indian delegates of Parrinello Group! #MDAT60 #JNCASR Jayashrita Debnath Tarak Karmakar Sudip Das

Thank you, Prof. Bala BalasubramanianS for allowing me to be a part of this wonderful experience at MD@60 at JNCASR Bangalore. Your boundless energy was truly inspiring, you were everywhere. Got a chance to meet old friends and also made some new ones.

📣 JOB ALERT 📣 Are you interested in molecular simulations of polymers? I am #hiring #postdoc to work on batteries. Candidates should have experience with atomistic simulations of polymers and packages like cp2k, LAMMPS/GROMACS. Please send your CV to [email protected]

When the realms of material science intersect with chemistry, the profound science of catalysis unfolds. Our recent work addresses the century-old question surrounding catalyst poisoning in Haber-Bosch. Luigi Bonati Parrinello Group doi.org/10.1021/acscat… #compchem #compmat

From Atoms to Applications, Congratulations to the Material Science and Engineering graduating class! Your journey has been a blend of innovation and discovery. Wish you all the best for future endeavors. #IITKanpur #MSE #Classof2024 #iitk #IITKStudents #graduation #farewell

New work on the decomposition of ammonia on iron has been published in ACS Catalysis! Simone Perego, Luigi Bonati and Shivam Tripathi used ML and molecular dynamics to get ab initio-quality insights into the effects of dynamics at operando temperatures!🧵1/3 IIT pubs.acs.org/doi/abs/10.102…

Interested in AI-ML & Enhanced Sampling methods & their applications in Chemistry, Materials, and Biology? Then join our research group CCMB_IITD Chemistry_IIT Delhi IIT Delhi Openings for 2 PhD students (CSIR/UGC/equiv) Strong math & coding required. Pls RT home.iitd.ac.in/pg-admissions.…