Surajit Das
@surajit_das_x
ID: 1688913433935384576
08-08-2023 14:02:21
28 Tweet
38 Followers
127 Following
Two papers accepted today! 🥳 ✨Susmita's (Susmita Tripathy) ML models for XPS is in Machine Learning: Science and Technology ! arxiv.org/abs/2405.20033 ✨Atreyee's (Atreyee Majumdar) analysis of singlet-triplet gap of azaphenalenes is in PCCP! arxiv.org/abs/2407.04552 Big congrats to all those involved! 🎉
Hi LatinXChem, presenting my work "Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representation" at #LatinXChem24 #LatinXChemComp #Comp061 #ML #NMR
Great new work by Susmita Tripathy @SurajitDas44313 Raghunathan Ramakrishnan TIFR Hyderabad - '#Chemicalspace-informed #machinelearning models for rapid predictions of x-ray #photoelectron spectra of organic #molecules' - iopscience.iop.org/article/10.108… #compchem #spectroscopy #xray #XPS #materials #DFT
(1/n) As a first year graduate student in Raghunathan Ramakrishnan's research group TIFR Hyderabad, Atreyee Majumdar started investigating which organic molecules (from the bigQM7w dataset) do not adhere to Hund's rule.
Congratulations to Saurabh Kandpal (graduate student Raghunathan Ramakrishnan's lab TIFR Hyderabad) on successfully defending his thesis: 'First-principles investigation of stereo-electronic factors governing elementary steps of low- temperature hydrocarbon combustion'.
Surajit and Atreyee presented detailed posters at Chemical Science LiTF symposium based on their ongoing PhD works. Royal Society of Chemistry
Tagging the seven sisters and the brother states to attract students from colleges/universities of Northeast India for the VSRP2025 program at TIFR Hyderabad #Assam #Meghalaya #ArunachalPradesh #Sikkim #Nagaland #Manipur #Mizoram #Tripura Retweets appreciated!
Excited to share the new work with Atreyee Majumdar on leveraging the bias-variance tradeoff in double-hybrid DFT! arxiv.org/abs/2502.09330 We show how dh-DFT predictions can be self-corrected for accurate singlet–triplet gap estimations.
Outstanding work by grad students Atreyee, Atreyee Majumdar and Surajit, Surajit Das (of TIFR Hyderabad) "Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms" now published in Chemical Science pubs.rsc.org/en/content/art…
Thrilled to share #MyFirstChemSci "Unlocking Inverted Singlet–Triplet Gap in Alternant Hydrocarbons with Heteroatoms" with Raghunathan Ramakrishnan & Surajit Das doi.org/10.1039/D5SC02… #INVEST #DFIST #OLEDs
Small singlet-triplet energy gaps in heteroatom based PAHs are exciting! And in our latest paper with Raghunathan Ramakrishnan & Surajit Das, we predict negative gaps in BN-substituted PAHs. A step towards DFIST based 5th-gen OLEDs! doi.org/10.1039/D5SC02…
🥳🥳🥳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 Atreyee Majumdar is now published in J. Comp. Chem. onlinelibrary.wiley.com/doi/10.1002/jc…
Delighted to announce that this masterpiece by Surajit Das) is finally on arxiv. Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations arxiv.org/abs/2510.05623 #NMR
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 TIFR Hyderabad. 📑Preprint: doi.org/10.48550/arXiv…
Very satisfying to wrap up our work on "singlet–triplet gaps in the complete set of 104 azaphenalenes" with Atreyee Majumdar "Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes" arxiv.org/abs/2511.08235
