Publications

9. Dhananjay, Nishtha Sharma, and Tarak Karmakar*. Concerted, Facile CO2 Hydrogenation in Ni-MOF-74 Revealed by Machine Learning Interatomic Potential-Based Enhanced Sampling Simulations. ChemRxiv, 2026 (in review)

8. Dhananjay, and Tarak Karmakar*. Machine-Learning Interatomic Potential-based Enhanced Sampling Simulations Reveal Dynamic Conformations and Catalytic Implications of Au9 Nanocluster Confined in UiO-66-NH2 MOF. Phys. Chem. Chem. Phys., 2026 

7. Dhananjay, Srija Ghosh, kingshuk roy*, and Tarak Karmakar*. Chemically Resolved Ethylene Carbonate Decomposition Reveals the Origins of Carbonate-Rich Passivation on Sodium Metal. Journal of Material Chemistry A, 2026    
(part of the RSC themed collection: Foundations to frontiers in materials chemistry: 75 years of IIT Kharagpur)                

6. Glory James, Ravari Kandy Aparna, Dhananjay, Arun Karmakar, Vikas Tiwari, Sona Shaju Rose, Nonappa, Seiji Yamazo, Subrata Kundu*, Tarak Karmakar*, and Sukhendu Mandal*. Ligand-free Au9 Nanoclusters Templated Growth of Metal-Organic Framework for Enhanced Catalysis.  Small, 2026 

5. Bindusagar Das, Dhananjay, Aryan Chauhan, Ritu Yadav, Ankita Sharma, Chinmoy Majumder, Tarak Karmakar*, and Subrata Kundu*. Stable Ambiphilic Bis(N-Heterocyclic Imino)-Substituted Terminal Olefin and Its Diazoolefin Derivative Exhibits Unusual Dimerization.  Chemistry – A European Journal, 2025 (Front Cover) 

4. Vikas Tiwari, Dhananjay, and Tarak Karmakar*. Dynamics of gold nanocluster on MgO surface with F-center defect and its implication for CO oxidation.     J. Chem. Phys., 2025

3. Dhananjay,‡Animesh Karmakar,‡and Tarak Karmakar*. Understanding Dynamics of Nanocluster–Organic Frameworks and Gas Diffusion from Machine Learning Potential-Based Simulations. Nano lett., 2025 (‡ shows equal contribution)

2. Monika Chaudhary,† Mrinal Kanti Adak,† Dhananjay,† Nidhi Kumari, Avinava Kundu, Hirak Kumar Basak, Tarak Karmakar* and Biswarup Chakraborty*. Elucidating the Role of Atomically Dilute Copper Centers Impregnating a Phosphamide Polymer for the Preferential Hydrogen Evolution Reaction over CO2 Reduction. Inorg. Chem., 2023 († shows equal contribution)

1. Dhananjay, and Bhabani S. Mallik*. Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide. J. Phys. Chem. B, 2023