Dr. Amitabha Das

Dr. Amitabha Das

Assistant Professor (Gr-II)

Contact & Basic Information

Phone: 7005605288

Email: [email protected]

Join Date:

Department: Chemistry

Address:

Educations

Course Institute Board / University Year Subject
Ph.D.Indian Institute of Technology Indore2024Computational Chemistry
M.Sc.Tripura University2018Chemistry
B.Sc.Tripura University2016Chemistry

Experiences

Position Year Organisation Specialisation
Postdoctoral Fellow09/2025 - 08/2026ICReDD, Hokkaido University, JapanVirtual Ligand modification with Machine Learning techniques
Postdoctoral Fellow08/2024 - 08/2025Indian Institute of Technology IndoreHigh Throughput Screening of Electrode Materials using Machine Learning and Deep Learning techniques

Research Interest

Computational Chemistry and Artificial Intelligence for molecules and materials design

Publications

2026

25. Sandeep Das$, Souvik Manna$, Amitabha Das$, Brindaban Modak, Biswarup Pathak*, Machine Learning Aided Design of Reversible MXene Electrocatalysts for Li-Air Batteries, J. Mater. Chem. A  2026, 14, 18844–18855. | $=qual contribution

2025

24. Priyanka Ghosh, Diptendu Roy, Amitabha Das, Rahul K. Sharma, Biswarup Pathak*, Dynamic Surface Evolution and O Diffusion in High-Index Cu2O Surfaces for Enhanced Electrochemical CO2Reduction, J. Phys. Chem. C 2025, 129, 21622–21633.

23. Devender Goud, Madhurima Sarkar, Harishankar Kopperi, Amitabha Das, Bitan Ray, Sreelakshmi Vijayaraghavan, Biswarup Pathak, and Sebastian C. Peter*, High Entropy Alloy Formation Derived from High Entropy Oxide: Unlocking the Active Sites for Green Methanol Production from CO2, Advanced Materials, 2025, 2504180, 1-10.

22. Subrata Duary, Arijit Jana, Amitabha Das, Ankit Sharma, Biswarup Pathak*, Kumaran N. V. D. Adarsh* and Thalappil Pradeep*, Solvent-Modulated Luminescent Spheroidal Assemblies of Cu8Nanocluster for Volatile Amine Sensing, Inorg. Chem. 2025, 64, 11001–11011.

21. Jayoti Roy, Amitabha Das, Arijit Jana, Papri Chakraborty, Marco Neumaier, Biswarup Pathak*, Manfred M. Kappes*, Thalappil Pradeep*, Structural Changes in Atomically Precise Ag29Nanoclusters upon Sequential Attachment and Detachment of Secondary Ligands, ACS Nano, 2025, 19, 5727-5738. 

20. Nishchal Bharadwaj, Diptendu Roy, Amitabha Das, and Biswarup Pathak*, Machine Learning-Driven Screening of Atomically Precise Pure Metal Nanoclusters for Oxygen Reduction, ACS Materials Letters, 2025, 7, 500–507.

2024

19. Amitabha Das, Diptendu Roy, Souvik Manna and Biswarup Pathak*, Harnessing the Potential of Machine Learning to Optimize the Activity of Cu-Based Dual Atom Catalysts for CO2Reduction Reaction, ACS Materials Letters, 2024, 6, 5316-5324. |Front Cover Page Article.

18. Arunendu Das$, Diptendu Roy$, Amitabha Das$and Biswarup Pathak*, Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction, ACS Appl. Mater. Interfaces, 2024, 16, 43, 58648–58656. |$=qual contribution

17. Diptendu Roy, Amitabha Dasand Biswarup Pathak*, Conformal Active Learning Aided Screening of Ligand Protected Cu-Nanoclusters for CO2 Reduction Reactions, J. Mater. Chem. A, 2024, 12, 29022-29032.

16. S. Duary, A. Jana, Amitabha Das, S. Acharya, A. R. Kini, J. Roy, A. K. Poonia, D. K. Patel, V. Yadav, S. Antharjanam, B. Pathak*, K. V.  Adarsh* and T. Pradeep*, Milling-Induced ‘Turn-off’ Luminescence in Copper Nanoclusters, Inorg. Chem. 2024, 63, 40, 18727–18737.

15. A. Jana, S. Duary, Amitabha Das, A. R. Kini, S. Acharya, J. Machacek, B. Pathak*, T. Base* and Thalappil Pradeep*, Multicolor Photoluminescence of Cu14Cluster Modulated by Surface Ligands, Chem. Sci. 2024, 15, 13741-13752.

14. Amitabha Das, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak*, Machine Learning-based Screening of Mn-PNP Catalysts for CO2Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix, Energy Advances, 2024, 3, 854-860.| Part of the themed collection of Research advancing UN SDG 7: Affordable and clean energy

13. Diptendu Roy, Shyama C. Mandal, Amitabha Dasand Biswarup Pathak*, Unraveling CO2  Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Chem. Eur. J. 2024, 30, 6, e202302679. 

12. Souvik Manna, Amitabha Das, Sandeep Das, and Biswarup Pathak*, Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al−S Batteries, ACS Materials Letters, 2024, 6, 2, 572–582. |Front Cover Page Article.

11. Aarti Devi, Harpriya Minhas, Lipipuspa Sahoo, Rashi, Saniya Gratious, Amitabha Das, Sukhendu Mandal, Biswarup Pathak*, Amitava Patra*, Insights of the Efficient Hydrogen Evolution Reaction Performance in Bimetallic Au4Cu2Nanoclusters, Nanoscale, 2024, 16, 1758-1769.

2023

10. Biswajit Das, Sushree R. Sahoo, Amitabha Das, Biswarup Pathak*, and Debayan Sarkar*, Sustainable Organic Photocatalysis for Site-Selective Hydrazo coupling of Electron-Rich Arenes, Org. Lett., 2023, 25, 42, 7733–7738.

9. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study,  Catal. Sci. Technol. 2023, 13, 5365-5373. 

8. Sanjeev Kushwaha, Mahendra K. Awasthi, Amitabha Das, Biswarup Pathak and Sanjay K. Singh*, Diruthenium Catalyst for Hydrogen Production from Aqueous Formic Acid, Inorg. Chem. 2023, 62, 21, 8080–8092. 

7. Sayani Mukherjee, Amitabha Das, Anish K. Das, Azmi Sheriff, Kesiya Sunny, Akhil S. Nair, Subhrajyoti Bhandary, Rohit Bhowal, Deepak Chopra, Biswarup Pathak, Seiji Yamazoe and Sukhendu Mandal*, Single Cu Atom Doping on Au11Nanocluster: Its Implication toward Selectivity in C−C  Coupling Reaction, Chem. Mater. 2023, 35, 4, 1659–1666. 

6. Diptendu Roy, Amitabha Das, Souvik Manna and Biswarup Pathak*, A Route Map of Machine Learning Approaches in Heterogeneous CO2Reduction Reaction, J. Phys. Chem. C 2023, 127, 2, 871–881. 

5. Mohan Tiwari, Shyama C. Mandal, Amitabha Dasand Biswarup Pathak*, Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study, ACS Appl. Nano Mater. 2023, 6, 9, 7156–7165. |Front Cover Page Article.

2022

4. Amitabha Das, Shyama C. Mandal, Sandeep Das, and Biswarup Pathak*, Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites, J. Phys. Chem. C 2022, 126, 51, 21628–21637. 

3. Shyama C. Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair and Biswarup Pathak*, Sustainable Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products, Coord. Chem. Rev. 2022, 471, 214737. 

2. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Mechanistic Exploration of CO2 Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Phys. Chem. Chem. Phys. 2022, 24, 8387-8397 . 

2021

1. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO2 to CH3OH using N-heterocyclic carbene-based Mn(I) catalysts: a theoretical approach, Catal. Sci. Technol. 2021, 11, 1375-1385.

 

Courses Taught

UG: CHL 1101: Engineering Chemistry

PG:

Awards / Recognitions

  • Best oral presentation award at International Conference on Emerging Areas of Chemistry (ICEAC-2025), Tripura University 2025.
  • Best research paper award, IIT Indore, 2024
  • Best poster award at Theoretical Chemistry Symposium (TCS), IISER Kolkata, 2021
  • Qualified National Eligibility Test (UGC JRF), 2019.
  • Qualified Graduate Aptitude Test for Engineering (GATE- 2019)
  • Qualified State Level Eligibility Test (N. E. Region) (SLET-2019)
  • Qualified Joint Admission Test for Masters (JAM-2016)

Additional Assignments

B.Tech Projects & M.Tech Dissertation

Research Scholars/Ph.D. Supervised

Post-Doctoral Fellows

Academic Responsibility

  • Faculty Advisor, B.Tech. 1st year: 25/08/2026 To Date @ NIT Mizoram
  • Faculty Advisor, B.Tech. 1st year (Chemical Science & Technology): 25/08/2026 To Date @ NIT Mizoram
  • Coordinator, Art of Living Workshop: 14th to 18th September 2026 @ NIT Mizoram

Sponsored Research Project

No data

Memberships

No data

Invited Reviewer

  • ACS Applied Materials & Interfaces: ACS Publications
  • Journal of Materials Chemistry A: The Royal Society of Chemistry
  • Molecular Systems Design & Engineering (MSDE): The Royal Society of Chemistry
  • RSC Advances: The Royal Society of Chemistry

Training / Conference Attended

WhenCategoryDetail
October, 2025International/National ConferencePoster presented at "The 9th ICReDD International Symposium" at WPI-ICReDD, Hokkaido University, Japan, October 2025
February, 2025International/National ConferenceOral presentation at the "International Conference on Emerging Areas of Chemistry (ICEAC-2025)", Tripura University, India, February 2025
December, 2024International/National ConferenceThesis presented at “Conference on Advances in Chemistry for Energy and Environment (CACEE-2024)”, Tata Institute of Fundamental Research (TIFR), Mumbai, India, December 2024
February, 2023International/National ConferencePoster presentation at “The Asia Pacific Association of Theoretical and Computational Chemistry (APATCC-10)”, Quy Nhon – Vietnam, February 2023
December, 2022International/National ConferencePoster presentation at “Designing Catalysts on Computers (DCC 22)”, Indian Association for the Cultivation of Science (IACS), Kolkata, India, December 2022.
December, 2021International/National ConferencePoster presentation at “17th Theoretical Chemistry Symposium (TCS-2021)”, Indian Institute of Science Education and Research (IISER- Kolkata), India, December 2021
July, 2021Short Term CourseParticipated in short term course on “Computationally Designing of Materials for Materials Genome”, Indian Institute of Technology Indore, India, March 2021
September, 2020Training ProgrammeParticipated in TEQIP program on “Molecular Modelling of Materials and Biological Macromolecules” National Institute of Technology (NIT) Rourkela, India, September 2020
February, 2020International/National ConferencePoster presentation at “In-house Symposium”, Department of Chemistry”, Indian Institute of Technology Indore, Indore, India, February 2020
September, 2018Training ProgrammeParticipated in “Orientation cum training program” at CSIR-Indian Institute of Chemical Technology, Hyderabad, India. September-November 2018.

Training / Conference Conducted

No data