Theoretical chemistry lab @iacskolkata aims to understand excited state processes in condensed phases. We develop electronic structure methods using ML and MPS.
Kolkata
Joined March 2023
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🚨Paper alert: Our latest work, investigating directional H roaming and H₂ abstraction pathways in formaldehyde photodissociation, is published in @JPhysChem A.
Congratulations to all the authors!🎉
🔗 doi.org/10.1021/acs.jpca.6c0…
#compchem #MachineLearning #excitedstate #roaming
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
🤖 Made with AI
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
A proud moment for our research group! Heartiest congratulations to Prof. Debashree Ghosh on joining JCTC as an Associate Editor.
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
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/10.102…
#QuantumComputing
Debashree Ghosh Lab @IACS retweeted
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…
🚨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
🚨 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
🚨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
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/acs…
#QMMM #excited_state #phytochromes. 🎉
Debashree Ghosh Lab @IACS retweeted
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
Debashree Ghosh Lab @IACS retweeted
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/arti…
#compchem #excited_state
Debashree Ghosh Lab @IACS retweeted
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/arti…
