Welcome to Quantum Molecular Dynamics Lab

Your journey into the world of quantum molecular dynamics starts here.

Bio

Dr. Tapas Sahoo
Principal Investigator, Quantum Molecular Dynamics Lab

For more information, please download my CV.

Current Position

Dr. Sahoo is presently serving as a Temporary Faculty (2024 - present) in the Department of Chemistry at NIT Raipur, India.

Education

• Ph.D. in Physical Chemistry, Indian Association for the Cultivation of Science, awarded by the University of Calcutta (2015)
• M.Sc. in Physical Chemistry, Rajabazar Science College, University of Calcutta (2008)
• B.Sc. in Chemistry (Honours), Ramakrishna Mission Vivekananda Centenary College, University of Calcutta (2006)

Postdoctoral Experience

• Postdoctoral Research Associate III, S. N. Bose National Centre for Basic Sciences, India (2022–2023)
• Postdoctoral Fellow, University of Waterloo, Canada (2016–2021) under Professor Pierre-Nicholas Roy
• Postdoctoral Fellow, Weizmann Institute of Science, Israel (2014–2016) under Professor Eli Pollak

Welcome to the Quantum Molecular Dynamics Lab

Our lab is at the forefront of exploring the complex dynamics of molecular systems using state-of-the-art computational techniques. We specialize in quantum molecular dynamics simulations, leveraging high-performance computing to investigate molecular interactions, surface scattering phenomena, and quantum entanglement within rotational systems. Our interdisciplinary approach bridges theoretical chemistry with computational physics, enabling new insights into molecular behavior at the quantum level.

Research Focus:

• Quantum molecular dynamics of triatomic systems and reaction dynamics
• Development and optimization of computational algorithms for high-performance simulations
• Exploration of quantum entanglement in rotational degrees of freedom in molecular systems
• Theoretical modeling of surface-scattering and reactive scattering processes

Ongoing Projects:

• Investigating the effects of surface temperature on scattering dynamics and molecular reactions
• Characterizing quantum entanglement in the ground state of asymmetric top molecules
• Developing novel simulation techniques for enhanced accuracy in modeling molecular systems

Our lab offers an exciting environment for students and researchers to engage in cutting-edge theoretical and computational research. We welcome collaboration and encourage those with a passion for advancing the field of molecular dynamics to join us in exploring the uncharted territories of quantum chemistry.

Teaching

My teaching focuses on developing critical thinking and problem-solving skills in students, linking theoretical concepts to practical applications. I aim to ensure that students gain a solid understanding of chemistry's fundamental principles and appreciate their real-world relevance, equipping them with a comprehensive foundation in the subject.

Courses Taught

M.Sc. in Chemistry

• Thermodynamics
• Electrochemistry
• Chemical Kinetics
• Quantum Mechanics

B.Tech. Courses

• Applied Chemistry
• Environment and Ecology

Alongside theoretical courses, I also conduct laboratory sessions to provide students with hands-on experience. These labs allow them to apply their theoretical knowledge in real-world contexts, deepening their understanding of the subject matter through practical exploration.

Philosophy & Approach

As a theoretical and computational chemist, I integrate interactive learning strategies with advanced computational tools to make complex chemical concepts more accessible. My teaching approach combines theory with computational simulations, enabling students to understand both the principles behind chemistry and their practical applications. I encourage active student participation through problem-solving and coding exercises, creating an environment that fosters critical thinking and exploration.

Student feedback consistently praises my ability to break down complex topics, motivating me to refine and improve my teaching methods. By incorporating Python programming to generate plots and simulations, I help students visualize key concepts in Thermodynamics, Quantum Mechanics, and Chemical Kinetics, bridging the gap between theoretical understanding and computational modeling.

Publications

I have authored and co-authored several peer-reviewed publications in high-impact journals. A complete list is given below.

Manuscripts Under Review

1. A Path Integral Monte Carlo Approach for Confined Rigid Linear Rotors with Nuclear Spin Symmetry: Application to Hydrogen Chains
   Tapas Sahoo
   Molecular Physics, 2025 (Manuscript under review).

Manuscripts in Preparation

1. Thermodynamic and Quantum Informational Properties of a Single Dipolar Rotor in an Electric Field
   Tapas Sahoo
   Molecular Physics, 2025 (Manuscript in preparation).

Peer-Reviewed Journal Articles

1. Effect of Neighbouring Molecules on Ground-State Properties of Many-Body Polar Linear Rotor Systems
   Tapas Sahoo (Corresponding Author), and Gautam Gangopadhyay
   Molecular Physics, Vol. 121, No. 24, e2242967, 2023.
   DOI: 10.1080/00268976.2023.2242967
2. Charge Transfer Processes for H + H₂⁺ Reaction Employing Coupled 3D Wavepacket Approach on Beyond Born–Oppenheimer Based Ab Initio Constructed Diabatic Potential Energy Surfaces
   Sandip Ghosh, Tapas Sahoo, Michael Baer, and Satrajit Adhikari
   The Journal of Physical Chemistry A, Vol. 125, No. 3, pp. 731–745, 2021.
   DOI: 10.1021/acs.jpca.0c08975
3. A Path Integral Ground State Approach for Asymmetric Top Rotors with Nuclear Spin Symmetry: Application to Water Chains
   Tapas Sahoo, Tobias Serwatka, and Pierre-Nicholas Roy
   The Journal of Chemical Physics, Vol. 154, No. 24, 244305, 2021.
   DOI: 10.1063/5.0053051
4. A Path Integral Ground State Replica Trick Approach for the Computation of Entanglement Entropy of Dipolar Linear Rotors
   Tapas Sahoo, Dmitri Iouchtchenko, C. M. Herdman, and Pierre-Nicholas Roy
   The Journal of Chemical Physics, Vol. 152, No. 18, 184113, 2020.
   DOI: 10.1063/5.0004602
5. Beyond Born–Oppenheimer Theory for Spectroscopic and Scattering Processes
   Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Sandip Ghosh, Tapas Sahoo, and Satrajit Adhikari
   International Reviews in Physical Chemistry, Vol. 38, Nos. 3–4, pp. 287–341, 2019.
   DOI: 10.1080/0144235X.2019.1672987
6. Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D⁺ + H₂ Reaction on the Triple-Sheeted DMBE Potential Energy Surface
   Sandip Ghosh, Tapas Sahoo, Satrajit Adhikari, Rahul Sharma, and António J. C. Varandas
   The Journal of Physical Chemistry A, Vol. 119, No. 50, pp. 12392–12403, 2015.
   DOI: 10.1021/acs.jpca.5b07718
7. The Effect of Phonon Modes and Electron–Hole Pair Couplings on Molecule–Surface Scattering Processes
   Souvik Mandal, Tapas Sahoo, Sandip Ghosh, and Satrajit Adhikari
   Journal of Theoretical and Computational Chemistry, Vol. 14, No. 04, 1550028, 2015.
   DOI: 10.1142/S0219633615500285
8. The Effect of Surface Temperature for the Scattering of D₂(v=0, j=0)-Cu(111) System: A Spherical Polar TDDVR Approach
   Souvik Mandal, Tapas Sahoo, Sandip Ghosh, and Satrajit Adhikari
   Journal of the Indian Chemical Society, Vol. 92, No. 03, 291–303, 2015.
   View on Scopus
9. The Effect of Surface Temperature on H₂/D₂(v=0, j=0)-Ni(100) Scattering Processes
   Souvik Mandal, Tapas Sahoo, Sandip Ghosh, and Satrajit Adhikari
   Molecular Physics, Vol. 113, No. 19-20, 3042–3056, 2015.
   DOI: 10.1080/00268976.2015.1074741
10. Low-Temperature D⁺ + H₂ Reaction: A Time-Dependent Coupled Wave-Packet Study in Hyperspherical Coordinates
    Tapas Sahoo, Sandip Ghosh, Satrajit Adhikari, Rahul Sharma, and António J. C. Varandas
    The Journal of Chemical Physics, Vol. 142, No. 2, pp. 024304, 2015.
    DOI: 10.1063/1.4905379
11. Second Order Classical Perturbation Theory for the Sticking Probability of Heavy Atoms Scattered on Surfaces
    Tapas Sahoo, and Eli Pollak
    The Journal of Chemical Physics, Vol. 143, No. 06, 064706, 2015.
    DOI: 10.1063/1.4928432
12. Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (1¹A') D⁺ + H₂ Reaction
    Tapas Sahoo, Sandip Ghosh, Satrajit Adhikari, Rahul Sharma, and António J. C. Varandas
    The Journal of Physical Chemistry A, Vol. 118, No. 26, pp. 4837–4850, 2014.
    DOI: 10.1021/jp5035739
13. Erratum: Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (1¹A') D⁺ + H₂ Reaction (Journal of Physical Chemistry A 118, 26, 4837–4850)
    Tapas Sahoo, Sandip Ghosh, Satrajit Adhikari, Rahul Sharma, and António J. C. Varandas
    Journal of Physical Chemistry A, Vol. 118(33), 6740, 2014.
    DOI: 10.1021/jp506654u
14. Nearly Linear Scalability of Time-Dependent Discrete Variable Representation (TDDVR) Method for the Dynamics of Multi-Surface Multi-Mode Hamiltonian
    Basir Ahamed Khan, Subhankar Sardar, Tapas Sahoo, Pranab Sarkar, and Satrajit Adhikari
    Journal of Theoretical and Computational Chemistry, Vol. 12, No. 05, 1350042, 2013.
    DOI: 10.1142/S0219633613500429
15. Selective Bond Breaking Mediated by State-Specific Vibrational Excitation in Model HOD Molecule through Optimized Femtosecond IR Pulse: A Simulated Annealing Based Approach
    Bhavesh K. Shandilya, Shrabani Sen, Tapas Sahoo, Srijeeta Talukder, Pinaki Chaudhury, and Satrajit Adhikari
    The Journal of Chemical Physics, Vol. 139, No. 03, 034310, 2013.
    DOI: 10.1063/1.4813127
16. Dressed Adiabatic and Diabatic Potentials to Study Conical Intersections for F + H₂
    Anita Das, Tapas Sahoo, Debasis Mukhopadhyay, Satrajit Adhikari, and Michael Baer
    The Journal of Chemical Physics, Vol. 136, No. 5, 054104, 2012.
    DOI: 10.1063/1.3679406
17. Surface Temperature Effect on the Scattering of D₂(v=0, j=0)-Cu(111) System
    Tapas Sahoo, Saikat Mukherjee, and Satrajit Adhikari
    The Journal of Chemical Physics, Vol. 136, No. 08, 084306, 2012.
    DOI: 10.1063/1.3687175
18. The Effect of Phonon Modes on the D₂(v=0, j=0)-Cu(111) Scattering Processes
    Tapas Sahoo, Subhankar Sardar, and Satrajit Adhikari
    Physica Scripta, Vol. 84, No. 02, 028105, 2011.
    DOI: 10.1088/0031-8949/84/02/028105
19. The Effect of Phonon Modes on the H₂(v, j)/D₂(v, j)-Cu(1nn) Scattering Processes
    Tapas Sahoo, Subhankar Sardar, and Satrajit Adhikari
    Physical Chemistry Chemical Physics, Vol. 13, No. 21, pp. 10100–10110, 2011.
    DOI: 10.1039/C0CP00336K
20. Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H₂–Cu(100) and D₂–Cu(111) Systems
    Tapas Sahoo, Subhankar Sardar, Padmabati Mondal, Biplab Sarkar, and Satrajit Adhikari
    The Journal of Physical Chemistry A, Vol. 115, No. 21, pp. 5256–5273, 2011.
    DOI: 10.1021/jp201524x

For a complete list of my publications, please refer to my Google Scholar profile.

Research Group

Our research group is dedicated to advancing the field of quantum molecular dynamics. We are a diverse team of researchers exploring various aspects of molecular simulations, scattering processes, and high-performance computing.

Dr. Tapas Sahoo
Research Area: Quantum Scattering Processes

Dr. Shreyan Sahoo
Research Area: High-Performance Computing in Molecular Dynamics

Dr. Aindree Sahoo
Research Area: Quantum Simulations of Molecular Systems

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