@QCLlab

Theoretical chemistry lab @iacskolkata aims to understand excited state processes in condensed phases. We develop electronic structure methods using ML and MPS.

 Kolkata
debashreeghosh.wixsite.com/dglab
Joined March 2023
  • Tweets42
  • Following65
  • Followers118
13Media
Join our team! We are recruiting Postdoctoral Researchers and JRFs to advance Quantum Computing for electronic structure and molecular simulations at @iacskolkata. Email : [email protected] Details : debashreeghosh.wixsite.com/d… #QuantumComputing #QuantumChemistry #Hiring
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Heartfelt congratulations to our newly graduated group members. 👩‍🎓👩‍🎓🧑‍🎓 From Left : Ananya Bose (MS), the proud supervisor Prof. Debashree Ghosh, Dr.@MandiraDey97 and Dr.@SUPRIYOSANTRA16. Wishing you every success in your future endeavors!🎓🎉 @iacskolkata
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A proud moment for our research group! Heartiest congratulations to Prof. Debashree Ghosh on joining JCTC as an Associate Editor.
Indian Association for the Cultivation of Science@iacskolkataJul 13
Heartiest Congratulations to Professor Debashree Ghosh,Dean(Graduate Studies and Student Affairs)& Senior Professor in the School of Chemical Sciences, on being invited to join the Journal of Chemical Theory and Computation(JCTC)as an Associate Editor.
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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… #QMMM #Photophysics #Phytochromes

Spectral tuning in cyanobacteriochrome

Journal of Chemical Sciences - The cyanobacteriochromes are characterized by chromophores that are akin to phytochromes, but with a much larger variability in their spectral characteristics. In...

link.springer.com
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A proud moment for the group🎉✨ Heartiest congratulations to Prof. Debashree Ghosh on receiving the prestigious Dr. APJ Abdul Kalam HPC & AI Award. 👏👏
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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/10.102… #QuantumComputing

Fragment, Entangle, and Consolidate: Strong Correlation through Bifold Quantum Circuits

Abstract. An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational q

pubs.acs.org
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Debashree Ghosh Lab @IACS retweeted
Jyotishman Dasgupta@jd1278May 1
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/10.102…

Excitonic Hamiltonian for Singlet Fission: Beyond a Dimer Model

Abstract. The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challeng

pubs.acs.org
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🚨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.jctc.6c0… @SUPRIYOSANTRA16 #compchem #singletfission

Excitonic Hamiltonian for Singlet Fission: Beyond a Dimer Model

Abstract. The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challeng

pubs.acs.org
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🚨 PhD Openings | Theoretical Chemistry @ IACS Quantum Chemistry • Excited states • Machine Learning • Quantum Computing If this excites you, apply now 👉 iacs.res.in/maincontroller.p… More about us : debashreeghosh.wixsite.com/d… #PhD #QuantumChemistry #ExcitedStates #ML
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🚨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/D5CP03964A @MandiraDey97 @anujray107 #compchem #MachineLearning #TransitionMetals
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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.
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🚨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/acs… #QMMM #excited_state #phytochromes. 🎉

Mechanism of Reverse Photoconversion in Canonical Bacteriophytochrome

Abstract. The isomerization of the chromophore is a central photoactivated process in the functioning of a class of proteins called the bacteriophytochrome

pubs.acs.org
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Debashree Ghosh Lab @IACS retweeted
Hariharan Group@GroupHariharanJan 9
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
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Debashree Ghosh Lab @IACS retweeted
Hariharan Group@GroupHariharanJan 9
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
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Heartiest congratulations to Dr. @SUPRIYOSANTRA16 on a successful PhD defense with Prof. Debashree Ghosh! 🎉 👨‍🎓 Wishing you all the best for the journey ahead.
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🚨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/arti… #compchem #excited_state
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Debashree Ghosh Lab @IACS retweeted
Jyotishman Dasgupta@jd127820 Nov 2025
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
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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!🎉
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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/arti…

Efficient photodeactivation mechanism in an unnatural nucleic acid base†

5-aza-7-deazaguanine (5N7C-G), also known as P, is an unnatural nucleic acid base (NAB) closely related in structure to the natural NAB guanine. It forms a

pubs.rsc.org
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🚨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/…. #compchem #ML

Comparing Machine‐Learned Matrix Product State as a Wavefunction Ansatz vs. Classifier

In this work, we compare and contrast the different approaches to use machine learned matrix product state for quantum chemical wavefunctions.

onlinelibrary.wiley.com
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