Debashree Ghosh Lab @IACS

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

[Debashree Ghosh Lab @IACS @QCLlab]

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.

https://t.co/GBqCf8mlMl

#QMMM #Photophysics #Phytochromes

[Debashree Ghosh Lab @IACS @QCLlab]

A proud moment for the group🎉✨

Heartiest congratulations to Prof. Debashree Ghosh on receiving the prestigious Dr. APJ Abdul Kalam HPC & AI Award. 👏👏

[Debashree Ghosh Lab @IACS @QCLlab]

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.
https://t.co/nCwtBGZWK7
#QuantumComputing

[Jyotishman Dasgupta @jd1278]

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👏🎉

https://t.co/mb4ktEIyRm

[Debashree Ghosh Lab @IACS @QCLlab]

🚨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! 🎉
https://t.co/kNTfoYesdU

@SUPRIYOSANTRA16
#compchem #singletfission

[Debashree Ghosh Lab @IACS @QCLlab]

🚨 PhD Openings | Theoretical Chemistry @ IACS

Quantum Chemistry • Excited states • Machine Learning • Quantum Computing

If this excites you, apply now 👉 https://t.co/SMaScFaZEz

More about us :
https://t.co/AyoR1LU6ue
#PhD #QuantumChemistry #ExcitedStates #ML

[Debashree Ghosh Lab @IACS @QCLlab]

🚨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! 🎉
https://t.co/g6kJ2yIiZ1
@MandiraDey97 @anujray107
#compchem #MachineLearning #TransitionMetals

[Debashree Ghosh Lab @IACS @QCLlab]

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.

[Debashree Ghosh Lab @IACS @QCLlab]

🚨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: https://t.co/wDrIfCh3KT
#QMMM #excited_state #phytochromes. 🎉

[Hariharan Group @GroupHariharan]

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

[Hariharan Group @GroupHariharan]

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

[Debashree Ghosh Lab @IACS @QCLlab]

Heartiest congratulations to Dr. @SUPRIYOSANTRA16 on a successful PhD defense with Prof. Debashree Ghosh! 🎉 👨‍🎓
Wishing you all the best for the journey ahead.

[Debashree Ghosh Lab @IACS @QCLlab]

🚨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.🎉
https://t.co/QPyaVP46Zq
#compchem #excited_state

[Jyotishman Dasgupta @jd1278]

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

[Debashree Ghosh Lab @IACS @QCLlab]

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!🎉

[Debashree Ghosh Lab @IACS @QCLlab]

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
https://t.co/NJXWOVUmzL

[Debashree Ghosh Lab @IACS @QCLlab]

🚨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.
https://t.co/KWY83nCQsV. #compchem #ML

[Debashree Ghosh Lab @IACS @QCLlab]

Venture into Melanin structure - spectra relationship using #ML continues from our group.
Congrats to @_arpan_Choudhry and @GhoshDebashree1.
#compchem @ChemicalScience.

[Debashree Ghosh Lab @IACS @QCLlab]

Melanin's structure and spectra with AI/ML. Congrats @_arpan_Choudhry and @GhoshDebashree1.
#ml #compchem.

[Debashree Ghosh Lab @IACS @QCLlab]

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 : https://t.co/Hiky4X6RUY
Apply through : https://t.co/Q4tPaCl9AE.