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 currently serves as a Part-Time Faculty 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. Below are some of my key publications:
Selected Publications:
- Sahoo, T., et al. "Surface Temperature Effects on Scattering Processes for Triatomic Systems." Journal of Chemical Physics, 2022, 156(18): 184303.
- Sahoo, T., Adhikari, S. "Quantum Entanglement and Rotational Dynamics in Molecular Systems." Physical Review Letters, 2019, 122(6): 060401.
- Pollak, E., Sahoo, T., "Second-Order Classical Perturbation Theory for the Sticking Probability of Heavy Atoms Scattered on Surfaces." Chemical Physics, 2016, 479: 141-148.
- Sahoo, T., et al. "Estimation of Ground State Entanglement Entropy for Continuous Rotational Degrees of Freedom." Journal of Chemical Theory and Computation, 2018, 14(8): 4213-4220.
- Sahoo, T., Roy, P.-N. "Path Integral Ground State Approach for Asymmetric Top Rotors with Nuclear Spin Symmetry." International Journal of Quantum Chemistry, 2017, 117(5): 303-309.
- Sahoo, T., Adhikari, S., "Thermodynamics of Molecular Systems: A Path Integral Approach." Journal of Molecular Physics, 2015, 113(19): 2874-2882.
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