Raghunathan Ramakrishnan

Hey everyone, I've written a Python module `qm9pack' to play with the QM9 dataset. github.com/raghurama123/q… The hands-on tutorials will walk you through some basic exercises and I'll be adding advanced exercises to spice up #compchem. Enjoy and feel free to share your thoughts!

Super pumped about the prospect of #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Brilliant work out in @ScienceAdvances @Ilya_Kuprov by @DanishK42 @Albd90 Bing Huang and Max Ach!…

Small singlet-triplet energy gaps in heteroatom based PAHs are exciting! And in our latest paper with @raghurama123 & @surajit_das_x, we predict negative gaps in BN-substituted PAHs. A step towards DFIST based 5th-gen OLEDs! doi.org/10.1039/D5SC02…

I am very excited about the results in #MySecondChemSci We studied the BNPAH chemical space during 2017-2019 (doi.org/10.1063/1.5088…). Back then, I was unaware of the possibility of Hund's rule violation in molecules. Seeing new ideas work in past results is very satisfying.

Outstanding work by grad students Atreyee, @AtreyeeMaj62799 and Surajit, @surajit_das_x (of @TIFRH_buzz) "Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms" now published in Chemical Science pubs.rsc.org/en/content/art…

We are delighted to welcome our newest faculty member, Sahana Holla (@holla_sahana). She is investigating the biological significance of 3D genome organization during development & disease, with an interdisciplinary approach combining genomics, proteomics, and advanced imaging.

Institute Postdoctoral Fellowship applications are open at IIT Kharagpur until 31 July 2025. Interested candidates, please contact me. Our group will also support independent work in gas-phase chemical physics and other allied areas of research. sites.google.com/view/piyushmis…

Inauguration of ARUMDA National Analytical Facility for Nutrition & Metabolism Research by Dr. A.K. Mohanty (DAE-Secretary). Dignitaries: Dr. Anil Kakodkar (former DAE-Secretary), Prof. Chengalur (Director-TIFR), Prof. M. Krishnamurthy (Center-Director-TIFRH).

🇮🇳 Under #OperationSindhu, so far 604 Indian nationals have been safely evacuated from Israel via Jordan and Egypt. 🛬 The first batch of 161 Indian nationals will reach New Delhi on 24 June at 0119 hrs IST. @MEAIndia @DrSJaishankar @PMOIndia @diaspora_india

The well-deserved WATOC medal was given to Frank Neese. #watoc2025

I appreciate when people give me a hard copy of their dissertation. I have them collected in a separate section; some of which are stellar. This one was a colleague's Master's thesis, which he gave me over 10 years ago.

27 years after winning the ICC KnockOut Trophy, South Africa taste sweet victory once again 🏆

One of my fav writers, @owl_posting , has written about endometriosis after we chatted about it!! Love seeing this out in the world. A must-read, brilliant primer on endometriosis-

500+ pages of AI, supercomputers, simulations of life’s origin over billions of years (with Lightning MLP modules?)… but somehow zero computational chemistry. CompChem scientists remain the unsung heroes. 😅

Special Ph.D. Admission Drive in “Quantum Light” iisermohali.ac.in/files/archive/… @IiserMohali @DCS_IISERMOHALI @Balanarayan2

That's a serious display of fast bowling from the Proteas superstar #WTC25

Our new cover is live @JCIM_JCTC! 🚀Explore the chemical space of BN-doped polybenzenoid hydrocarbons🚀 Huge thanks to Dr. Vitalii Stetsovych and Prof. Roi Poranne (@roiporanne) for the amazing artwork! 😍 #MyACSCover @ACSPublications @Sabyasa13824679 pubs.acs.org/doi/10.1021/ac…

It gave me great pleasure to write this little commentary, especially as the accompanying topical review by Hoser and Madsen is extremely well done.

Physics - Precision Spectroscopy Reaffirms Gap Between Theory and Experiment physics.aps.org/articles/v18/1…

Oh no! But these are manual queries. I am looking for some references. How nice would it be to pip install google-scholar

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem doi.org/10.1515/pac-20…