Surajit Das
@surajit_das_x
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Very satisfying to wrap up our work on "singlet–triplet gaps in the complete set of 104 azaphenalenes" with @AtreyeeMaj62799 "Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes" https://t.co/trxYNm5CKS
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Hello everyone, I have presented my Master's thesis work ("Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations") at the In-house Symposium organized by @TIFRH_buzz. 📑Preprint: https://t.co/XkLg2CfyEd
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Delighted to announce that this masterpiece by @surajit_das_x) is finally on arxiv. Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations https://t.co/JzAeftGXtb
#NMR
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🥳🥳🥳Happy to announce that the work "Leveraging the Bias‐Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet‐Triplet Gap Predictions: A Case for Double‐Hybrid DFT" with @AtreyeeMaj62799 is now published in J. Comp. Chem. https://t.co/ob9mwu239T
onlinelibrary.wiley.com
Flexibility in the parameter space of double-hybrid DFT methods can be exploited to correct a parameterization with high bias but low variance using an internal reference parameterization with high...
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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!
pubs.rsc.org
Fifth-generation organic light-emitting diodes exhibit delayed fluorescence enabled by exothermic reverse intersystem crossing due to a negative singlet–triplet gap, where the first excited singlet...
Achieving small singlet–triplet energy gaps in polycyclic heteroaromatic emitters
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Thrilled to share #MyFirstChemSci "Unlocking Inverted Singlet–Triplet Gap in Alternant Hydrocarbons with Heteroatoms" with @raghurama123 & @surajit_das_x
https://t.co/Zmzf7fmgQm
#INVEST #DFIST #OLEDs
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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
Fifth-generation organic light-emitting diodes exhibit delayed fluorescence enabled by exothermic reverse intersystem crossing due to a negative singlet–triplet gap, where the first excited singlet...
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Excited to announce that our focused review "Machine-Learned Potentials for Solvation Modeling" is now on arXiv: https://t.co/AhFStTTPzl Still, there are many, many, many exciting works on this topic that I wish we could cover in the next round of revisions.
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🚨 Academic alert! If you're S. Das and publish research, please double-check your papers on Google Scholar. Someone with a verified email is mass-claiming every "S. Das" publication as their own. https://t.co/SQ9MNptNnD Misattribution isn't just unethical. It's theft. 🧑🔬📚
scholar.google.com
CSIR-CEERI - Cited by 8,831 - Metal Oxide Gas sensor
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Excited to share the new work with @AtreyeeMaj62799 on leveraging the bias-variance tradeoff in double-hybrid DFT! https://t.co/IikwQc5kAo We show how dh-DFT predictions can be self-corrected for accurate singlet–triplet gap estimations.
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It was a great experience to be part of the ML4Science 2025 conference in Shillong. Met some amazing people and felt even more motivated to work harder. 👨🏭
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Tagging the seven sisters and the brother states to attract students from colleges/universities of Northeast India for the VSRP2025 program at @TIFRH_buzz
#Assam #Meghalaya #ArunachalPradesh #Sikkim #Nagaland #Manipur #Mizoram #Tripura Retweets appreciated!
Applications are now open for the Visiting Students Research Programme @TIFRH_buzz. Interested candidates are requested to write to the faculty member directly via email with a CV. For more information about the research @TIFRH_buzz, visit here: https://t.co/5yZWf6KOFF
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Surajit and Atreyee presented detailed posters at Chemical Science LiTF symposium based on their ongoing PhD works. @RoySocChem
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Congratulations to Saurabh Kandpal (graduate student @raghurama123's lab @TIFRH_buzz) on successfully defending his thesis: 'First-principles investigation of stereo-electronic factors governing elementary steps of low- temperature hydrocarbon combustion'.
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(1/n) As a first year graduate student in @raghurama123's research group @TIFRH_buzz, Atreyee Majumdar started investigating which organic molecules (from the bigQM7w dataset) do not adhere to Hund's rule.
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Great new work by @susmita2cool @SurajitDas44313 @raghurama123 @TIFRH_buzz - '#Chemicalspace-informed #machinelearning models for rapid predictions of x-ray #photoelectron spectra of organic #molecules' - https://t.co/VTqWlIU0qB
#compchem #spectroscopy #xray #XPS #materials #DFT
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Hi @LatinXChem, presenting my work "Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representation" at #LatinXChem24 #LatinXChemComp #Comp061
#ML #NMR
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Two papers accepted today! 🥳 ✨Susmita's (@susmita2cool) ML models for XPS is in @MLSTjournal ! https://t.co/jmm9Wkg8J1 ✨Atreyee's (@AtreyeeMaj62799) analysis of singlet-triplet gap of azaphenalenes is in @PCCP! https://t.co/eu7bE7hAu6 Big congrats to all those involved! 🎉
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BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Physics to John J. Hopfield and Geoffrey E. Hinton “for foundational discoveries and inventions that enable machine learning with artificial neural networks.”
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