Birla Institute of Technology, Mesra
Dr. Debdutta Chakraborty
Assistant Professor, Chemistry
PhD (IIT Kharagpur)
Contact Address
Permanent Address Balurghat, Dakshin Dinajpur, West Bengal
Local Address Chemistry Department, BIT Mesra
Phone (Office) 9679061674
Phone Residence 9679061674
Email Id
Joined Institute on : 1-Oct-2021

  Work Experience
Teaching : 1 Years

Research : 9 Years

Individual: 9 Years

  Professional Background
  1. Postdoctoral Research Associate, Texas Tech University, Lubbock, United States of America (2019-2020)
  2. FED-tWIN Fellow, Royal Belgian Institute for Space Aeronomy and Katholieke Universiteit Leuven, Belgium (2021)
  Research Areas

Computational Quantum Chemistry, Chemical Reaction Dynamics, Quantum Trajectories

  Award and Honours
  1. JRF and SRF From Council for Scientific and Industrial Research (CSIR), New Delhi, India.
  2. Dean of Faculty Postdoctoral Fellowship from Weizmann Institute of Science, Rehovot, Israel.
  3. FED-tWIN Fellowship from Royal Belgian Institute for Space Aeronomy and Katholieke Universiteit Leuven, Belgium.

1. M. Khatua, D. Chakraborty, P. K. Chattaraj, ‘Density Dynamics in Some Quantum SystemsInt. J. Quantum Chem. 2013, 113, 1747 (published as a cover article).

2. D. Chakraborty, P. K. Chattaraj, ‘Quantum Equivalence of a Driven Triple-well Van der Pol Oscillator: A QTM StudyChem. Phys. 2014, 438, 7.

3. D. Chakraborty, P. K. Chattaraj, ‘Confinement induced binding in noble gas atoms within a BN-doped carbon nanotubeChem. Phys. Lett. 2015, 621, 29.

4. D. Chakraborty, P. K. Chattaraj, ‘In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gas AtomJ. Phys. Chem. A 2015, 119, 3064.

5. D. Chakraborty, S. Kar, P. K. Chattaraj, ‘Orbital Free DFT versus Single Density Equation: A Perspective through Quantum Domain Behavior of a Classically Chaotic SystemPhys. Chem. Chem. Phys. 2015, 17, 31516 (NMQC Special issue).

6. D. Chakraborty, P. K. Chattaraj, ‘Interaction of BN- and BP- doped Graphene Nanoflakes with Some Representative Neutral Molecules and AnionsMol. Phys. 2015, 113, 2916 (Sourav Pal Festschrift Special issue).

7. D. Chakraborty, S. Pan, P. K. Chattaraj ‘Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitandTheor. Chem. Acc. 2016, 135, 119 (Alberto Vela Festschrift Special issue).

8. D. Chakraborty, P. K. Chattaraj ‘Optical Response and Gas Sequestration Properties of Metal Cluster Supported Graphene NanoflakesPhys. Chem. Chem. Phys. 2016, 18, 18811.

9. D. Chakraborty, P. K. Chattaraj ‘Possible Sequestration of Polar Gas Molecules by Superhalogen Supported Aluminium Nitride NanoflakesJ. Mol. Model. 2016, 22, 271 (Henry Chermette Festschrift Special issue).

10. D. Chakraborty, P. K. Chattaraj ‘Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules thereinJ. Phys. Chem. C 2016, 120, 27782.

11. D. Chakraborty, R. Das , P. K. Chattaraj ‘Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions ?: A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7]ChemPhysChem 2017, 18, 2162 (published as a cover (front) article).

12. D. Chakraborty, R. Das, P. K. Chattaraj ‘Change in Optoelectronic Properties of ExBox+4 on Functionalization and Guest EncapsulationPhys. Chem. Chem. Phys. 2017, 19, 23373.

13. D. Chakraborty, P. K. Chattaraj ‘Effect of Functionalization of Boron Nitride Flakes by Main Group Metal Clusters on their Optoelectronic PropertiesJ. Phys. Condens. Matter 2017, 29, 425201.

14. D. Chakraborty, P. K. Chattaraj ‘Reactions Involving Some Gas Molecules through Sequestration on Al12Be Cluster: An Electron Density Based StudyJ. Comput. Chem. 2018, 39, 535.

15. D. Chakraborty, P. K. Chattaraj ‘Confinement Induced Thermodynamic and Kinetic Facilitation of Some Diels-Alder Reactions Inside a CB[7] CavitandJ. Comput. Chem. 2018, 39, 151.

16. D. Chakraborty, P. K. Chattaraj ‘Host-Guest Interactions between Octa Acid and Cations/NucleobasesJ. Comput. Chem. 2018, 39, 161.

17. M. Ghara, D. Chakraborty , P. K. Chattaraj ‘Confinement Induced Catalytic Activity in a Diels-Alder Reaction; Comparison Among Various CB[n], n=6-8, Cavitands J. Mol. Model. 2018, 24, 228.  (ICSPPCB-2018 Conference Special Issue)                             

18. D. Chakraborty, P. K. Chattaraj ‘Bonding, Reactivity, and Dynamics in Confined SystemsJ. Phys. Chem. A 2019, 123, 4513. (Feature Article in the J. Phys. Chem.; Selected as an ACS editor’s choice article; published as a front cover article, Selected as Popular top-access article).

19. D. Chakraborty, H. Lischka, W. L. Hase ‘Chemical Dynamics Simulations on Association and Subsequent Dissociation of Pyrene Dimer’. J. Phys. Chem. A 2020, 124, 8907.

20. D. Chakraborty, P. K. Chattaraj ‘Conceptual density functional theory based electronic structure principlesChem. Sci., 2021,12, 6264. (Selected as among the Most popular 2021 physical and theoretical chemistry articles, 2021 in Chemical Science)

21. D. Chakraborty, W. L. Hase ‘Direct Dynamics Simulation of the Thermal O(3P) + Dimethylamine Reaction in the Triplet Surface. I. Rate Constant and Product Branching’. J. Phys. Org. Chem., 2022, DOI: 10.1002/POC.4339“Density Functional Theory for Exploration of Chemical Reactivity: Successes and Limitations Special Issue”

22. D. Chakraborty, P. K. Chattaraj, ‘A Quantum-Classical Correspondence in the Dynamics around Higher Order Saddle Points : A Bohmian Perspective’ . Theor. Chem. Acc., 142, 18 , 2023.

  Current Sponsored Projects
  1. SERB-SRG project, Funded by SERB-DST, Government of India, (PI of this project) (Status: Ongoing)
  Text and Reference Books
  1. Chemical Reactivity in Confined Systems: Theory, Modelling and Applications’ John Wiley & Sons, Oxford, UK (ISBN: 978-1-119-68402-2). (Acted as Co-Editor)
  Member, Editorial Board

Review Editor: Frontiers In Chemistry Journal