Debashree Ghosh Lab @IACS @QCLlab
Theoretical chemistry lab @iacskolkata aims to understand excited state processes in condensed phases. We develop electronic structure methods using ML and MPS. debashreeghosh.wixsite.com/dglab Kolkata Joined March 2023-
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Spectral tuning in phytochromes: what shapes their absorption spectra, and how can we estimate it reliably? Explored through QM/MM in our recent article by @SGhosh_99, @mepradiptadey, and Debashree Ghosh. link.springer.com/article/10.100… #QMMM #Photophysics #Phytochromes
A proud moment for the group🎉✨ Heartiest congratulations to Prof. Debashree Ghosh on receiving the prestigious Dr. APJ Abdul Kalam HPC & AI Award. 👏👏
Our first foray into quantum computing out in @JCIM_JCTC. A hybrid quantum algorithm for strongly correlated molecules—fragment entanglement + UCC correlation. Collaborative effort with @theomolsci_iitb. @_arpan_Choudhry. pubs.acs.org/doi/full/10.10… #QuantumComputing
Wonderful work from @QCLlab in collaboration with Amartya Bose from @TIFRScience which provides a new framework for SInglet Fission which goes beyond the "dimer" model. Congratulations to the team👏🎉 pubs.acs.org/doi/full/10.10…
🚨Paper alert: Excitonic Hamiltonians for SF is now out in @JCTC. We move beyond dimers, highlighting the role of LE–CT–TT mixing and crystal packing in large aggregates. Congrats to all the authors! 🎉 doi.org/10.1021/acs.jc… @SUPRIYOSANTRA16 #compchem #singletfission
🚨 PhD Openings | Theoretical Chemistry @ IACS Quantum Chemistry • Excited states • Machine Learning • Quantum Computing If this excites you, apply now 👉 iacs.res.in/maincontroller… More about us : debashreeghosh.wixsite.com/dglab #PhD #QuantumChemistry #ExcitedStates #ML
🚨Paper alert: Our latest work on spin-state energetics in transition-metal complexes is now published in @PCCP . A collaborative effort and congrats to all the authors! 🎉 doi.org/10.1039/D5CP03… @MandiraDey97 @anujray107 #compchem #MachineLearning #TransitionMetals
Heartiest congratulations to Dr. @MandiraDey97 on a successful PhD defense with Prof. Debashree Ghosh! 🎉 Best wishes for the journey ahead with Agnik International Pvt. Ltd.
🚨Paper alert: Unraveling the excited state pathway for isomerization in phytochromes and role of protein. A venture through QM/MM studies by @mepradiptadey, @SGhosh_99 and Debashree Ghosh. Read more: pubs.acs.org/doi/10.1021/ac… #QMMM #excited_state #phytochromes. 🎉
Quantum Chemistry Methods to Study Strongly Correlated Systems—from Variational to Machine Learning Approaches by Prof. Debashree Ghosh at ICESAA-4 Day 2, bridging rigorous theory with emerging machine-learning tools. @QCLlab
The third talk of Session 2 at ICESAA is delivered online by Prof. Debashree Ghosh on Fundamentals of Excited-State Calculations, providing a solid theoretical foundation.@QCLlab #aromaticity #antiaromaticity
Heartiest congratulations to Dr. @SUPRIYOSANTRA16 on a successful PhD defense with Prof. Debashree Ghosh! 🎉 👨🎓 Wishing you all the best for the journey ahead.
🚨Paper alert: Unconventional roaming reaction dynamics in nitro aromatics - our recent work in collab with Prof. Patwari's group of IIT B is published in @ChemCommun. Congrats to all the authors.🎉 pubs.rsc.org/en/content/art… #compchem #excited_state
Our NDI dimer work on Singlet Fission, defining the importance to stabilization of 1TT state on dimer backbone, is now out as back cover @ChemicalScience @MAisworika @SupraMater @QCLlab @TIFRScience
Wishing @_arpan_Choudhry the very best as he embarks on his postdoctoral journey at @UChicago with the @GagliardiGroup. Exciting times ahead—congratulations and best wishes for continued success!🎉
More on unnatural nucleobases - A comparative analysis of P-nucleobase with the natural analogue G by @SomsutaRay and @GhoshDebashree1, highlights the differences in deactivation pathway. Ring puckering or out of plane -NH2? @PCCP #compchem pubs.rsc.org/en/content/art…
🚨Paper alert This new article published @WileyCTChem by @MandiraDey97 and @GhoshDebashree1 show that machine learnt MPS can efficiently classify the important configuration space from the full Hilbert space for strongly correlated systems. onlinelibrary.wiley.com/doi/full/10.10…. #compchem #ML
Venture into Melanin structure - spectra relationship using #ML continues from our group. Congrats to @_arpan_Choudhry and @GhoshDebashree1. #compchem @ChemicalScience.
Melanin's structure and spectra with AI/ML. Congrats @_arpan_Choudhry and @GhoshDebashree1. #ml #compchem.
Are you interested in excited state quantum chemistry or excited about quantum computing and method development using AI/ML ? Join us to explore. More about research : debashreeghosh.wixsite.com/dglab/research Apply through : iacs.res.in/PhD-Student-Ca….
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