Atreyee Majumdar
@AtreyeeMaj62799
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Joined February 2024
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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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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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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Presented my work on negative singlet–triplet gap BN-PAH molecules ( https://t.co/Zmzf7fmgQm) at the 9th Asian & Oceanian Spectroscopy Conference #AOSC2025 in Goa. Delighted to receive the Best Poster Award, sponsored by @ChemPhysChem (by @ChemEurope / Wiley). #ChemPhysChem
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Atreyee (@AtreyeeMaj62799) presented her work on negative singlet-triplet gap BN-PAH molecules ( https://t.co/yXUjoiYeC8) at The 9th Asian and Oceanian Spectroscopy Conference #AOSC2025 held in Goa.
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Checkout the preprint of the work with @Anjali42718714 "Indistinguishability domains of neural microcircuit motifs mapped through classification scores of postsynaptic spike counts" https://t.co/dav7HIK35W
#computationalneuroscience
#neuroscience
#neurophysiology
biorxiv.org
In the kinetic modeling of a chemical synapse, the reversal potential ( E syn) and conductance amplitude ![Graphic][1] of the synapse jointly regulate the spike-induced activity of the postsynaptic...
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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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Our results also show that unstable small molecular cores can retain their inverted gaps when embedded in larger PAH scaffolds, opening new pathways for DFIST emitter design beyond known frameworks.
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Among mostly planar candidates, we report a few helical structures exhibiting through-space charge transfer.
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We used the accurate wavefn method L-CC2 to screen BNPAH chemical space based on the work by @Sabyasa13824679 to detect inverted singlet–triplet gaps, a key feature for DFIST in 5th-gen 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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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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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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Hi @LatinXChem, presenting my work ‘Resilience of Hund's rule in the chemical space of small organic molecules’ at #LatinXChem24 #LatinXChemComp #Comp062 #DFT #ChemicalSpace
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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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Fresh on arXiv! ✨ Grad students Atreyee, Komal, Surajit, and I have analyzed how incorrect geometries of azaphenalenes can lead to negative singlet-triplet energy gaps. @AtreyeeMaj62799 @Jindal2703 @SurajitDas44313
@TIFRH_buzz
https://t.co/eu7bE7h2Ey
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Excited to share that the article by grad student @AtreyeeMaj62799 and myself: "Resilience of Hund's rule in the chemical space of small organic molecules" is now a 2024 @PCCP HOT article! 🔥🔥🔥 Free to download now at: https://t.co/dXeCdz8QfS
#CompChem #ChemicalSpace
pubs.rsc.org
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the...
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