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) XXXXXXX
Phone Residence XXXXXXX
Email Id debdutta.chakraborty@bitmesra.ac.in
Joined Institute on : 1-Oct-2021
  Work Experience
 
Teaching : 3 Years

Research : 5 Years

Individual: 5 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, Theoretical Reaction Dynamics, Quantum Trajectories 

 

 

Students Guided:

  1. Ms. N. Arepalli (IMSc; MSc Research Project; 2023)
  2. Mr. M. Vishuwesh (IMSc; BSc Research Project; 2023;  MSc Research Project; 2025)
  3. Mr. M. Kaif (Science Academies Summer Research Fellow, Aligarh Muslim University, 2024)

 

 

Courses Taught:

QUANTUM CHEMISTRY & GROUP THEORY (CH409); CHEMICAL APPLICATION OF GROUP THEORY (CH514); THEORETICAL & COMPUTATIONAL CHEMISTRY LAB (CH414); MOLECULAR MODELLING &DRUG DESIGN (CH306); MOLECULAR MODELLING & DRUC DESIGN LAB (CH312); PHYSICAL CHEMISTRY-II (CH114); PHYSICAL CHEMISTRY-V (CH301); BASIC CHEMISTRY-I (CH121); CHEMISTRY LAB (BTech : CH102); CHEMISTRY (BTech : CH101R1). 

 

Outreach Activities:

  1. Acted as the Organizing Secretary for the Workshop “Computational Chemistry, Molecular Modeling Drug Design and Biologics” held at BIT Mesra, Ranchi.
  2. Acted as a resource person in the (DST-STUTI) AITCMS'22 WORKSHOP held at BIT Mesra, Ranchi.
  3. Acted in the Organizing Committee for the Conference “International Conference on Systems and Processes in Physics, Chemistry, and Biology (ICSPPCB-2023)” 2023 held at Department of Physics, Assam University Silchar, India.
  4. Acted as a resource person in the Workshop “Multiscale simulation Techniques in Chemical Engineering Application”, February-2024, held at Dept. of Chemical Engineering, BIT Mesra, Ranchi.
  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.
  Publications
 

1. M. Khatua, D. Chakraborty, P. K. Chattaraj, ‘Density Dynamics in Some Quantum Systems’ Int. 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 Study’ Chem. Phys. 2014, 438, 7.

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

4. D. Chakraborty, P. K. Chattaraj, ‘In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gas Atom’ J. 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 System’ Phys. 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 Anions’ Mol. 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 cavitand’ Theor. 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 Nanoflakes’ Phys. Chem. Chem. Phys. 2016, 18, 18811.

9. D. Chakraborty, P. K. Chattaraj ‘Possible Sequestration of Polar Gas Molecules by Superhalogen Supported Aluminium Nitride Nanoflakes’ J. 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 therein’ J. 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 Encapsulation’ Phys. 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 Properties’ J. 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 Study’ J. 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] Cavitand’ J. Comput. Chem. 2018, 39, 151.

16. D. Chakraborty, P. K. Chattaraj ‘Host-Guest Interactions between Octa Acid and Cations/Nucleobases’ J. 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 Systems’ J. 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 principles’ Chem. Sci., 2021,12, 6264. (Selected as among the Most popular 2021 physical and theoretical chemistry articles, 2021 in Chemical Science; Certicate of Appreciation for being selected among the top 10% cited articles from RSC)

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.

23. N. Arepalli, S. Mondal, D. Chakraborty, P. K. Chattaraj, ‘Impact of Static Oriented Electric Fields on the Kinetics of Some Representative Suzuki-Miyaura and Metal-Cluster Mediated Reactions’ Molecules, 2023, 28(16), 6169.

24. S. Mondal, D. Chakraborty, P. K. Chattaraj, ‘β-d-Glucopyranose–Silver+ (1: 1) complex assisted aromaticity involving electron deficient X3 (X= Be, Mg) core’  Inorganica Chimica Acta, 2024, 572, 122313.

25. D. Das, D. Chakraborty, ‘Machine Learning Prediction of Physicochemical Properties in Lithium-Ion Battery Electrolytes with Active Learning Applied to Graph Neural Networks’ J. Comput. Chem., 2024, Accepted for publication.
  Member of Professional Bodies
 
  1. American Chemical Society (ACS).
  Current Sponsored Projects
 
  1. SERB-SRG project, Funded by SERB-DST, Government of India, (PI of this project) (Status: Ongoing)
  Text and Reference Books
 

Edited Book:

  1. ‘Chemical Reactivity in Confined Systems: Theory, Modelling and Applications’ John Wiley & Sons, Oxford, UK 2021 (ISBN: 978-1-119-68402-2). (Acted as Co-Editor).           
  1. “Electron Density: Concepts, Computation and DFT Applications” ,  John Wiley & Sons, Oxford, UK, 2024 (Acted as Co-Editor).                   

Book Chapters

1. Kinetic Stability of Noble Gas Atoms Within Single-Walled AlN and GaN Nanotubes In the book Theoretical and Quantum Chemistry at the Dawn of the 21st Century, D. Chakraborty, P. K. Chattaraj, 2018.

2. Optical response properties of some metal cluster supported host-guest systems In the book Atomic Clusters with Unusual Structure, Bonding and Reactivity, A. Poddar, D. Chakraborty, 2023.

3. Basic Principles In the book Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, D. Chakraborty, P. K. Chattaraj, 2022.

4. Principles of Catalysis In the book Metal Phosphates and Phosphonates: Fundamental to Advanced Emerging Applications, R. Jha, R. Pal, D. Chakraborty, P. K. Chattaraj, 2023.
  Member, Editorial Board
 
  1. Review Editor: Frontiers In Chemistry Journal; Theoretical and Computational Chemistry Section.
  1. Guest Editor: Computational Study of Non-metal and Metal Clusters Special Issue; Molecules, 2023.