tkroy

Dr. Tapta Kanchan Roy

(Associate Professor)

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Dr. Tapta Kanchan Roy is an Associate Professor in the Department of Chemistry at the University of Delhi, specializing in Theoretical and Computational Chemistry. He earned his B.Sc. from the Presidency College, Kolkata in 2002, followed by M.Sc. in Physical Chemistry from Banaras Hindu University in 2004. Dr. Roy completed his Ph.D. in Theoretical Chemistry at the School of Chemistry, University of Hyderabad (2005–2011), where he developed novel theoretical methods in quantum statistical mechanics, particularly for computing thermal density matrices and partition functions using ro-vibrational states. He pursued postdoctoral research in Computational Materials Chemistry at Ruhr-University Bochum, Germany (2011–2012), focusing on the development of polarizable force-field methods. He subsequently joined the Hebrew University of Jerusalem, Israel (2012–2014), where he worked on advanced quantum vibrational spectroscopic calculations.

Dr. Roy’s research lies at the intersection of physical chemistry, quantum statistical mechanics, and vibrational structure theory. His work focuses on the development of theoretical and computational methods for modeling quantum anharmonic vibrational spectra of large molecular systems, utilizing both pure and hybrid potential energy surfaces. He is also actively engaged in designing novel variational techniques to compute thermal properties of complex molecules, employing approaches such as the density matrix formalism.

Driven by a strong passion for scientific programming, Dr. Roy develops in-house computational tools to support and expand these research efforts. His scientific curiosity extends to understanding structure–function relationships in biomolecules and molecular clusters. He continually explores quantum mechanical frameworks to gain deeper insights into the behavior of these intricate systems.

He is also interested in the development of machine learning algorithms for predicting theoretical IR and Raman spectra. Additionally, he explores the molecular mechanisms of H+/H/H– migration reactions, aiming for a deeper theoretical understanding of these fundamental processes.

Selected Publications:

  1. Accuracy of DFT quadrature grids for the computation of quantum anharmonic vibrational spectroscopy, Dhiksha Sharma, Jyoti Devi, Avantika Sharma, Mokshi Sharma, Meenakshi Raina, Akriti Jamwal and  T. K. Roy*, Vibrational Spectroscopy (2025),139, 103810,        https://doi.org/10.1016/j.vibspec.2025.103810
  2. Accelerating Quantum Anharmonic Vibrational Calculations by Atom-Specific Hybrid Basis Set-Based Potential Energy Surface Approach, Mokshi Sharma, Dhiksha Sharma and T. K. Roy*, J. Phys. Chem. A (2025), 129, 848–859, https://doi.org/10.1021/acs.jpca.4c04066
  3. Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer, Mokshi Sharma, Princy Jarngal, Nayan Prakash, Dhiksha Sharma, Subrata Banik and T. K. Roy*, Chemical Physics Impact (2025), 10, 100802, https://doi.org/10.1016/j.chphi.2024.100802 
  4. Vibrational mode tailoring approach: an efficient route to compute anharmonic molecular vibrations of large molecules, Hrishit Mitra, Dhiksha Sharma and T. K. Roy*, Phys. Chem. Chem. Phys. (2024), 26, 29432-29448. https://doi.org/10.1039/D4CP02812K 
  5. Performance of Effective Harmonic Oscillator Approach for the Calculations of Vibrational Transition Energies of Large Molecules, Mokshi Sharma, S. Banik* and T. K. Roy*, J. Phys. Chem. A, (2024), 128, 5762–5776, https://doi.org/10.1021/acs.jpca.4c01583
  6. Accuracy of Different Electronic Basis Set Families for Anharmonic Molecular Vibrations: A Comprehensive Benchmark Study, D. Sharma and T. K. Roy*, J. Phys. Chem. A, (2023), 127, 7132–7147, https://doi.org/10.1021/acs.jpca.3c02874
  7. The importance of electron correlations on vibrational anharmonicities and potential energy surfaces, A.Fayaz, S. Banik and T. K. Roy*, Comput. Theor. Chem., (2023), 122, 114059, https://doi.org/10.1016/j.comptc.2023.114059
  8. Effects of non-local exchange functionals in the density functional theories forthe description of molecular vibrations, A.Fayaz, T. K. Roy,* and S. Banik,*, J. Chem Sc., (2022), 134, 67,  https://doi.org/10.1007/s12039-022-02061-1
  9. Performance of Vibrational Self-Consistent Field Theory for Accurate Potential Energy Surfaces: Fundamentals, Excited States, and Intensities., T. K. Roy*, J. Phys. Chem. A, (2022), 126, 608–622, https://doi.org/10.1021/acs.jpca.1c09989
  10. Comprehensive Benchmark Results to the Accuracy of Basis Sets for the Anharmonic Molecular Vibrations, H. Mitra and T. K. Roy*, J. Phys. Chem. A, (2020), 124, 44, 9203–9221,         https://doi.org/10.1021/acs.jpca.0c06634
  11. Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy:  Application to Micro-Solvated Biomolecules, T. K. Roy* and R. B. Gerber., J. Chem. Theory Comput. (2020), 16, 11, 7005–7016, https://doi.org/10.1021/acs.jctc.0c00725