Sabyashachi Mishra

Career and education

1. 2012 – now
   Faculty, Department of Chemistry
   IIT Kharagpur, India

   Associate Head, Centre for Computational and Data Sciences (2020–2021)

   Joint Faculty, Centre for Computational and Data Sciences (2026–2028)
2. 2009 – 2012
   Postdoctoral researcher, Department of Biochemistry
   University of Zurich, Switzerland
3. 2007 – 2009
   Postdoctoral researcher, Department of Chemistry
   University of Basel, Switzerland
4. 2003 – 2006
   PhD in Chemistry, Department of Chemistry
   Technical University of Munich, Germany
5. 2001 – 2003
   MSc in Chemistry, School of Chemistry Rank 1
   University of Hyderabad, India
6. 1998 – 2001
   BSc in Chemistry (Hons) Rank 1
   Ravenshaw College, Cuttack, India

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Research supervision

PhD theses supervised

• 2026Moromi Nath (submitted): Vibrational and Electric-Field Control of Spin–Orbit Anisotropy in Single Molecular Magnets and Spin Qubits
• 2025Dr. Sanjukta Parida: Electronic Structure, Spectroscopy, and Charge Transport in Perylene-based Molecular Aggregates
• 2025Dr. Kishan Kumar Dakua: Excited-State Quantum Dynamics of Photophysical Processes in Organic Chromophores and Transition-Metal Complexes
• 2025Dr. Harshdeep Singh: Hybrid Quantum-Classical Algorithms for Quantum Chemistry
• 2025Dr. Shalini Joshi: Magnetic Anisotropy and Spin Crossover in Transition Metal Complexes with Multi-reference Electronic Structure Calculations
• 2024Dr. Sunita Muduli: Significance of Protein Dynamics in the Catalytic Activity of DapE and DapF Enzymes of the Lysine Biosynthetic Pathway
• 2023Dr. Atanuka Paul: Hybrid QM/MM Investigation of the Role of Metal Ions in the Substrate Binding and Catalysis of the Microbial Enzyme DapE
• 2021Dr. Vipin Kumar Mishra: Computational Study of Regio- and Stereo-Selective Catalysis by 8-Lipoxygenase
• 2020Dr. Soumitra Manna: Photoelectron Spectra and Photoionization Dynamics of Small Molecules with Heavy Atoms
• 2019Dr. Sabyasachi Roy Chowdhury: Magnetic Anisotropy and Light-Induced Spin Crossover in Transition Metal Complexes
• 2017Dr. Debodyuti Dutta: Catalytic Action of Microbial Enzyme DapE and Rational Design of its Potential Inhibitors

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Sponsored research projects

• 2026–2031A Formal Framework for Initialization and Decoherence in Molecular Spin QubitsPI
  Anusandhan National Research Foundation (ANRF), Govt. of India · INR 30 lakhs
• 2022–2025Coordination Induced Spin Crossover in Transition Metal ComplexesPI
  Science and Engineering Research Board (SERB), Govt. of India · INR 52.5 lakhs
• 2019–2022Nonadiabatic Dynamics of Spin Crossover in Transition Metal ComplexesPI
  Council of Scientific and Industrial Research (CSIR), Govt. of India · INR 6.3 lakhs
• 2019–2021Perylene-based Supramolecular Polymers: from Controlled Structure to Controlled FunctionCo-PI
  SPARC, MHRD, Govt. of India · INR 65.4 lakhs
• 2016–2019Conformational Dynamics, Substrate Specificity and Catalytic Mechanism of LipoxygenasesPI
  Science and Engineering Research Board (SERB), Govt. of India · INR 55 lakhs
• 2014–2017Chemical Dynamics and Relativistic Effects in the Excited StatesPI
  Sponsored Research and Industrial Consultancy, IIT Kharagpur · INR 21 lakhs
• 2012–2017Catalytic Hydrolysis by a Microbial Enzyme with Potential as an Antibiotic Target: A Computational StudyPI
  Department of Science and Technology (DST), Govt. of India · INR 73 lakhs
• 2012–2015Cooperativity in Ligand Migration in a Dimeric Microbial HemoglobinPI
  Sponsored Research and Industrial Consultancy, IIT Kharagpur · INR 5 lakhs

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Awards, honours and grants

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Presentations at conferences and symposia

• Molecular Electronic Structure (MES), Kamena Vourla, Greece, 09/2026
• Golden Jubilee Guest Lecture, University of Hyderabad, 04/2026
• Biophysical Society Symposium, IIT Kharagpur, 02/2026
• Society for Physical Chemistry Meeting (SoPhyC-2025), IIT Patna, 10/2025
• Asian and Oceanian Spectroscopy Conference (AOSC-2025), Goa, 09/2025
• International Conference on Molecular Spin Qubits toward Quantum Computer and Sensors (ICMSQ2025), Sendai, Japan, 06/2025
• Recent Advances in Modeling Rare Events (RARE), Khajuraho, 03/2025
• Advances in Functional Solids, IIT Kharagpur, 11/2024
• Modern Trends in Molecular Magnetism, IISc Bangalore, 11/2024
• Society for Physical Chemistry Meeting (SoPhyC), IIT Bombay, 10/2024
• Kaleidoscope, A Discussion Meeting in Chemistry, Udaipur, 07/2024
• Spectroscopy and Dynamics of Molecules and Clusters (SDMC 2024), IIT Guwahati, 02/2024
• Theoretical Chemistry Symposium, IIT Madras, 12/2023
• Structure and Dynamics: Spectroscopy and Scattering (SDSS-2023), IACS Kolkata, 10/2023
• From Proteins to Networks, University of Zurich, Switzerland, 03/2023
• Theoretical Chemistry Symposium, IISER Kolkata, 12/2021
• Recent Trends in Molecular Magnetism, IISER Bhopal, 12/2019
• Recent Advances in Molecular Magnetism, IIT Kharagpur, 11/2019
• Guest Lecture on Multi-scale Simulation of Enzymatic Action, School of Chemistry, University of Bristol, UK, 07/2019
• Symposium on Materials Simulation from Classical to Quantum, Department of Physics, IIT Kharagpur, 05/2019
• Theoretical Chemistry Symposium, BITS Pilani, 02/2019
• Guest Lecture, University of Hyderabad, 07/2018
• National Symposium on Frontiers in Chemical Sciences, Vidyasagar University, Midnapore, 03/2018
• Guest Lecture, Ravenshaw University, Cuttack, 03/2018
• Conference on Electronic Spectroscopy, Structure and Dynamics, IACS Kolkata, 02/2018
• National Symposium on Convergence of Chemistry and Materials, BITS Hyderabad, 12/2017
• QM/MM Methods and Applications, University of Manchester, UK, 09/2017
• Kaleidoscope, A Discussion Meeting in Chemistry, Goa, 07/2017
• CRSI-ACS Meeting, IICT Hyderabad, 07/2017
• Modelling of Chemical and Biological Reactivity (MCBR-5), CLRI Chennai, 02/2017
• Ramanujan Fellows Conclave, IISER Bhopal, 01/2017
• Theoretical Chemistry Symposium, University of Hyderabad, 12/2016
• Brainstorming Meeting of the National Supercomputing Mission (NSM), C-DAC Pune, 04/2016
• Ramanujan Fellows Conclave, IIT Bombay, 02/2016
• The World Academy of Sciences Young Scientists Conference, JNCASR Bangalore, 12/2015
• Physical and Biophysical Chemistry: Theory and Experiment, IIT Bombay, 12/2015
• International Congress of Quantum Chemistry, Beijing, China, 06/2015
• Workshop on Computational Modelling, IACS Kolkata, 10/2014
• Ramanujan Fellows Conclave, JNCASR Bangalore, 02/2014
• Symposium on Chemistry with Computers, IIIT Hyderabad, 01/2014
• Theoretical Chemistry Symposium, IIT Guwahati, 12/2012

Hands-on sessions, workshops and popular science lectures

• Industry–Academia Workshop 2.0 on Quantum Technologies, IIT Alumni Centre, Bengaluru, 08/2026
• ML for Molecules and Materials, IIT Kharagpur, 08/2026
• IAPT Workshop on Quantum Computing, S. N. Bose National Centre for Basic Science, Kolkata, 07/2026
• NSM Workshop on Quantum Computing, Manipur University, 05/2026
• NSM Workshop on Quantum Computing, University of Hyderabad, 04/2026
• NSM Workshop on Quantum Computing, IIT Kharagpur Research Park, Kolkata, 02/2026
• NSM Workshop on Quantum Computing, CCDS, IIT Kharagpur, 03/2025
• SERB Workshop, popular lecture “Schrödinger’s Cat”, Department of Chemistry, IIT Kharagpur, 06/2024
• Workshop on High-Performance Computing in Bioinformatics, CCDS, IIT Kharagpur, 02/2024
• Nurturance Program for NTS awardees, Department of Physics, IIT Kharagpur, 12/2022
• UGC-HRDC Refresher Course in Chemistry, Pt. Ravishankar Shukla University, Chhattisgarh, 07/2022
• NSM-IIT KGP Workshop on Simulation Methods in Scientific Computing, CCDS, IIT Kharagpur, 06/2021
• TEQIP Workshop on Applications of Computers in Chemistry, IIT Kharagpur, 02/2020
• Application of Computational Methods in Modern Science, Bajkul Milani College, West Bengal, 09/2019
• National Symposium in Chemistry, Bhadrak College, Bhadrak, 03/2019

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Professional service

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My research theses

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