The QSM Lab

Quantum Simulation of Molecules, Department of Chemistry, IIT Kharagpur

QSM Lab group photo
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Principal investigator

Sabyashachi Mishra
Sabyashachi Mishra
Professor, Department of Chemistry
PhD, Technical University of Munich
mishra[at]chem.iitkgp.ac.in
About & CV

PhD students

Moromi Nath
Moromi Nath
Senior Research Fellow
MSc, Pondicherry University
Molecular Magnetism
Soumyajit Karmakar
Soumyajit Karmakar
Prime Minister's Research Fellow
MSc, IIT Kharagpur
Enzyme Catalysis
Sourav Manna
Sourav Manna
Senior Research Fellow
MSc, IIT Kharagpur
Enzyme Catalysis
Shubham Verma
Shubham Verma
Junior Research Fellow
MSc, IIT Kharagpur
Quantum Computing
Rituparna Sinha
Rituparna Sinha
Junior Research Fellow
MSc, IIT Hyderabad
Spin Crossover
Abhinaba Pahari
Abhinaba Pahari
Junior Research Fellow
MSc, IIT Kharagpur
Quantum Computing
Vijay Kumar
Vijay Kumar
Junior Research Fellow
MSc, IIT Kharagpur
Quantum Computing
Subhankar Bera
Subhankar Bera
Junior Research Fellow
MSc, IIT Kharagpur
Spin Qubits
Ramgopal Kumawat
Ramgopal Kumawat
Junior Research Fellow
MSc, IIT Kharagpur
Spin Qubits
Sohini Dey
Sohini Dey
Junior Research Fellow
MSc, Jadavpur University
Quantum Computing
Manohar Ghosh
Manohar Ghosh
Junior Research Fellow
MSc, IIT Kharagpur
Quantum Computing

Current MS and BS students

Abhishek Kumar Ojha P. Kavin

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Alumni

PhD

Dr. Sanjukta Parida
Dr. Sanjukta Parida
PhD 2019–2025
Electronic Structure, Spectroscopy, and Charge Transport in Perylene-based Molecular Aggregates
Dr. Harshdeep Singh
Dr. Harshdeep Singh
PhD 2021–2025
Hybrid Quantum-Classical Algorithms for Quantum Chemistry
Now PDF, Chalmers University of Technology, Sweden
Dr. Kishan Kumar Dakua
Dr. Kishan Kumar Dakua
PhD 2019–2025
Excited-State Quantum Dynamics of Photophysical Processes in Organic Chromophores and Transition-Metal Complexes
NowPDF, IIT Madras
Dr. Shalini Joshi
Dr. Shalini Joshi
PhD 2019–2025
Magnetic Anisotropy and Spin Crossover in Transition Metal Complexes with Multi-reference Electronic Structure Calculations
NowPDF, IISER Trivandrum
Dr. Sunita Muduli
Dr. Sunita Muduli
PhD 2019–2024
Significance of Protein Dynamics in the Catalytic Activity of DapE and DapF Enzymes of the Lysine Biosynthetic Pathway
NowPDF, Department of Physics, IISc Bangalore
Dr. Atanuka Paul
Dr. Atanuka Paul
PhD 2015–2023
Hybrid QM/MM Investigation of the Role of Metal Ions in the Substrate Binding and Catalysis of the Microbial Enzyme DapE
Now R&D Scientist, West Bengal Chemical Industries Limited
Dr. Vipin Kumar Mishra
Dr. Vipin Kumar Mishra
PhD 2015–2021
Computational Study of Regio- and Stereo-Selective Catalysis by 8-Lipoxygenase
Now Assistant Professor, VIT Bhopal
Dr. Soumitra Manna
Dr. Soumitra Manna
PhD 2014–2020
Photoelectron Spectra and Photoionization Dynamics of Small Molecules with Heavy Atoms
Now Postdoc, University of Insubria, Italy
Dr. Sabyasachi Roy Chowdhury
Dr. Sabyasachi Roy Chowdhury
PhD 2014–2019
Magnetic Anisotropy and Light-Induced Spin Crossover in Transition Metal Complexes
Now Assistant Professor, BITS Pilani, Dubai
Dr. Debodyuti Dutta
Dr. Debodyuti Dutta
PhD 2012–2017
Catalytic Action of Microbial Enzyme DapE and Rational Design of its Potential Inhibitors
Now Revenue Services, Govt. of West Bengal

Postdoctoral researchers

Dr. Karunamoy Rajak
Dr. Karunamoy Rajak
Postdoc 2019–2022
Now Postdoc, IISER Kolkata
Dr. Susanta Ghanta
Dr. Susanta Ghanta
Postdoc 2014–2016
Now Assistant Professor, NIT Agartala

MSc and BS project students

2026Arif Ahmed Begg
2026Ishita Mondal
2026Ambrish Tiwari
2026Sagar Ketul Nilesh
2025Bankar Bhavesh Suresh
2025Arindam Bose
2025Biman Giri
2024Pritha Ghosh
2024Fakhruddin Hakim Hussain
2023Muskan Agrawalnow at IISc Bangalore
2023Swarnali Sarkarnow at IIT Kharagpur
2023D. Pavan Kalyan
2022Sourav Mannanow at IIT Kharagpur
2022Saptarshi Sahanow at University of Louisville, USA
2022Mohit Kumar
2021Soumyajit Karmakarnow at IIT Kharagpur
2021Tamsuk Paulnow at University of Chicago
2020Ankit K. Dubey
2020Mehul Vora
2018Kedarnath Beranow at ONGC, India
2018R. Sudhakar
2017Mrinal Arandharanow at IISc Bangalore
2017Suraj Vermanow at IISER Bhopal
2016Sourav Deynow at IIT Bombay
2016Saransh Gour
2015Kajal Kumbhakarnow at Bose Institute, Kolkata
2015Ayush Narsarianow at Vrije Universiteit Amsterdam
2014Kartikeya Pradhan
2014Sucheta Banerjeenow at IIT Bombay

Visitors and interns

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