Research Interests

• Theoretical chemistry method development for spectroscopies
• Ultrafast attosecond dynamics
• Relativistic density functional theory and coupled cluster methods
• Quantum chemistry software development

  Academic Background

• Ph.D., Department of Chemistry, Technical University of Denmark (Sep 2018 – Aug 2021)
  Title: Coupled Cluster based methods for photoabsorption and photoelectron spectroscopy
  Supervisor: Prof. Sonia Coriani
• M.Sc. Chemistry, University of Calcutta (2015 – 2017)
• B.Sc. Chemistry, St. Xavier’s College, Kolkata (2012 – 2015)

  Professional Experience

• Assistant Professor, Department of Chemistry, Indian Institute of Technology Bhilai, Chhattisgarh, India (April 2024 – present)
• Marie Skłodowska-Curie Individual Post-doctoral Fellow, Department of Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava (Aug 2024 – Mar 2026)
  Supervisor: Associate Prof. Michal Repisky
• Post-doctoral Research Fellow, Hylleraas Centre for Quantum Molecular Science, Department of Chemistry, UiT The Arctic University of Norway (Feb 2022 – Jul 2024)
  Supervisor: Prof. Kenneth Ruud
• Scientific Assistant, Department of Chemistry, Technical University of Denmark (Sep 2021 – Oct 2021)
  Supervisor: Prof. Sonia Coriani

  Awards, Fellowships and Grants

• Marie Skłodowska-Curie Actions post-doctoral fellow, 2023, with project evaluation score of 98.8%.
• Marie Skłodowska-Curie Actions PhD fellow in Horizon 2020 Innovative Training Network COSINE.
• Best Poster Award, CONEXS Summer School, 2019: Analysing X-ray Spectroscopy, Newcastle, UK.
• Joint CSIR-UGC NET, 2017 qualified.
• Satish Chandra Sinha Memorial Scholarship and Kamal Krishna Raha Book Prize, 2015.
• MSCA Individual Post-doctoral Fellowship (PI) — European Union Marie Skłodowska-Curie Actions; Project: Relativistic Framework for Attosecond Pump-Probe Induced Dynamics (RAPPID); Host: Comenius University & University of Oslo; Tenure: Aug 2024 – Jul 2026.
• Matching Research Grant (PI) — Research and Innovation Authority, Slovakia; Project: Advanced Attochemistry in ReSpect; Host: Comenius University in Bratislava; Tenure: Aug 2024 – Jun 2026.
• Scholarship for Excellent Researcher (PI) — Recovery and Resilience Plan, Research and Innovation Authority, Slovakia; Project: Relativistic frameworks for attosecond processes.
• Research Stay Abroad Grant (co-PI) — The Research Council of Norway; Project: Relativistic two- and four-component density functional theory for spectroscopies; Tenure: Jul 2022 – Nov 2022, Jan 2023 – Jun 2023.
• Short Term Scientific Mission Grant (PI) — COST Action AttoChem, CA18222; Project: Preparatory work for the release of the “Continuum Electronic States: The Tiresia Code”; Host: Technical University of Denmark.
• Virtual Mobility Grant (PI) — COST Action AttoChem, CA18222; Project: Capturing satellite states in the Photoelectron Spectrum; Host: Technical University of Denmark.
• EURO-HPC Regular Access Grant (co-PI) — EuroHPC JU; Project: Relativistic imprints on ultrafast attosecond chirality; Machine: Karolina Supercomputer, IT4Innovations; Tenure: Feb 2025 – Jan 2026.
• HPC Access Grant - Devana (PI) — Slovak National Supercomputer Center; Project: Relativistic imprints in ultrafast time-resolved X-ray circular dichroism (TR-XCD); Machine: Devana; Tenure: Oct 2024 – Sep 2025.

  Recent Publications

1. S.D. Folkestad, E.F. Kjonstad, A.C. Paul, R.H. Myhre, R. Alessandro, S. Angelico, A. Balbi, A. Barlini, A. Bianchi, C. Cappelli, M. Castagnola, S. Coriani, Y.E. Moutaoukal, T. Giovannini, L. Goletto, T.S Haugland, D. Hollas, I.M. Hoyvik, M.T. Lexander, D. Lipovec, G. Marrazzini, T. Moitra, Y. Os, R. Paul, J. Pedersen, M. Rinaldi, R.R. Riso, S. Roet, E. Ronca, F. Rossi, B.S. Sannes, A.K. S. Petersen, A.S. Skeidsvoll, L. Stoll, G. Thiam, J.H.M. Trabski, H. Koch. "eT 2.0: An efficient open-source molecular electronic structure program" J. Chem. Phys., 2026, 164, 132501.
2. T. Moitra*, L. Konecny, M. Kadek, O. Neufeld, A. Rubio* and M. Repisky*. "Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy." J. Phys. Chem. Lett., 2025, 16, 9210.
3. M. Repisky, S. Komorovsky, L. Konecny, M. Kadek, T. Moitra, M. Joosten, D. Misenkova, R. Vikhamar-Sandberg, M. Kaupp, K. Ruud, O.L. Malkina, V.G. Malkin. "X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency" J. Phys. Chem. A, 2025, 129, 34, 7980.
4. P. Karak, T. Moitra, A. Banerjee, K. Ruud and S. Chakrabarti. "Accidental triplet harvesting in donor–acceptor dyads with low spin–orbit coupling." Phys. Chem. Chem. Phys., 2024, 26, 5344.
5. T. Moitra, L. Konecny, M. Kadek, A. Rubio and M. Repisky. "Accurate relativistic real-time TDDFT for valence and core attosecond transient absorption spectroscopy." J. Phys. Chem. Lett., 2023, 14, 1714.
6. P. Karak, T. Moitra (joint 1st author), K. Ruud and S. Chakrabarti. "Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects." Phys. Chem. Chem. Phys., 2023, 25, 8209.
7. A. K. Schnack-Petersen, T. Moitra, S. D. Folkestad and S. Coriani. "New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering." J. Phys. Chem. A, 2023, 127, 7, 1775.
8. T. Moitra, A. C. Paul, P. Decleva, H. Koch and S. Coriani. "Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum." Phys. Chem. Chem. Phys., 2022, 24, 8329.
9. A. S. Skeidsvoll, T. Moitra (joint 1st author), A. Balbi, A. C. Paul, S. Coriani, and H. Koch. "Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory." Phys. Rev. A, 2022, 105, 023103.
10. T. Moitra, S. Coriani and P. Decleva. "Capturing Correlation Effects on Photoionization Dynamics." J. Chem. Theory Comput., 2021, 17, 8, 5064.
11. T. Moitra, S. Coriani and B.N.C. Tenorio. "Inner-shell photoabsorption and photoionization cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory" Mol. Phys., 2021, e1980235.
12. T. Moitra, P. Karak, S. Chakraborty, K. Ruud and S. Chakrabarti. "Behind the scenes of spin-forbidden decay pathways in transition metal complexes." Phys. Chem. Chem. Phys., 2021, 23, 59.
13. T. Moitra, A. Ponzi, H. Koch, S. Coriani and P. Decleva. "Accurate Description of Photoionization Dynamical Parameters." J. Phys. Chem. Lett., 2020, 11, 13, 5330.
14. T. Moitra, D. Madsen, O. Christiansen and S. Coriani. "Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations." J. Chem. Phys., 2020, 153, 234111.
15. S. D. Folkestad, E. F. Kjønstad, R. H. Myhre, J. H. Andersen, A. Balbi, S. Coriani, T. Giovannini, L. Goletto, T. S. Haugland, A. Hutcheson, I. Høyvik, T. Moitra, A. C. Paul, M. Scavino, A. S. Skeidsvoll, Å. H. Tveten, and H. Koch. "eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods." J. Chem. Phys., 2020, 152, 184103.
16. B. N. C. Tenorio, T. Moitra, M. A. C. Nascimento, A. B. Rocha, and S. Coriani. "Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples." J. Chem. Phys., 2019, 150, 224104.
17. L. Paul, T. Moitra, K. Ruud and S. Chakrabarti. "Strong Duschinsky Mixing Induced Breakdown of Kasha’s Rule in an Organic Phosphor." J. Phys. Chem. Lett., 2019, 10, 3, 369–374.
18. T. Moitra, Md M. Alam and S. Chakrabarti. "Intersystem crossing rate dependent dual emission and phosphorescence from cyclometalated platinum complexes: a second order cumulant expansion based approach." Phys. Chem. Chem. Phys., 2018, 20, 23244.

  Book Chapter

1. P. Karak, T. Moitra and S. Chakrabarti. "Relativistic effects on photodynamical processes.", Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2023.

  Recent Talks and Lectures

• 13th Triennial Congress of the World Association of Theoretical and Computational Chemists, Oslo, Norway, 2025. "Real-time methods for light-induced attosecond spectroscopies."
• Numerical Methods in Quantum Chemistry, Berlin, Germany, 2025. "Real-Time Methods for Attosecond Spectroscopies – Chirality and Relativistic Effects."
• ACS annual meeting 2025, San Diego, USA, 2025. "Relativistic Real-Time methods for attosecond Dynamics."
• 17th International Congress of Quantum Chemistry, Bratislava, Slovakia, 2023. "Ab-initio attosecond pump-probe transient absorption spectroscopy with relativistic TDDFT."
• American Physical Society March Meeting, Las Vegas, USA, 2023. "Relativistic real-time time dependent density functional theory for valence and core level attosecond transient absorption spectroscopy."
• Quantum Systems in Chemistry, Physics and Biology, Jaipur, India, 2023. "Theoretical methods for attosecond processes."
• 4th AttoChem Annual Meeting, Szeged, Hungary, 2023. "Real-time methods for transient absorption spectroscopy."
• Theoretical Chemistry Symposium, Indian Institute of Technology Madras, India, December 2023. "Relativistic effects in attosecond spectroscopies."
• Faculty of Natural Sciences, Comenius University in Bratislava, Slovakia, January 2023. "Valence and core transient absorption spectroscopy: theory and applications."
• Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany, May 2023. "Coupled cluster methods for photoelectron spectroscopies".
• COST Attochem WG2 workshop on Models and numerical methods for the description of ionization and electron dynamics in molecules, online, 2021. "Theoretical modelling of photoionization observables."

  Web Profiles

• Google Scholar Profile
• ORCID Profile