Select Publications

  1. MagGen: A Graph-Aided Deep Generative Model for Inverse Design of Permanent Magnets, S. Mal, G. Seal and P. Sen, J Chem. Phys. Lett. 15, 3221 (2024).

  2. Dimension-dependent critical scaling analysis and emergent competing interaction scales in a two-dimensional van der Waals magnet Cr2Ge2Te6, P. C. Mahato, S. Saha, B. Das, S. Datta, R. Mondal, S. Mal, A. Garg, P. Sen and S. S. Banerjee, Phys. Rev. B 109, 165405 (2024).

  3. Electrosynthesis of Ruthenium Nanocluster Incorporated Nickel Dise- lenide for Efficient Overall Water Splitting, V. Yadav, Megha, P. Sen and M. M. Shaijumon, J Mat. Chem. A 12, 5319 (2024).

  4. Leveraging available data for efficient exploration of materials space using Machine Learning: A case study for identifying rare learth-free permanent magnets, S. Mal and P. Sen, J Magn. Magn. Mater. 589, 171590 (2024).

  5. Polysaccharides Modified Cathodes for High-Capacity Rechargeable Non-Aqueous Li-O2 Batteries, P. Thakur, K. Alam, P. Sen and T. N. Narayanan, J Phys. Chem. Lett. 14, 437 (2023).

  6. Role of Water Structure in Alkaline Water Electrolysis, A. Guha, M. Sahoo, K. Alam, D. K. Rao, P. Sen and T. N. Narayanan, iScience 25, 104835 (2022).

  7. Machine learning assisted hierarchical filtering: A strategy for designing magnets with large moment and anisotropy energy, A. Dutta and P. Sen, J Mater. Chem. C 10, 3404 (2022).

  8. Extending the Cyclability of Alkaline Zinc-Air Batteries: Synergistic Roles of Li+ and K+ Ions in Electrodics, P. Thakur, K. Alam, P. Sen and T. N. Narayanan, ACS Appl. Mater. Interf. 13, 33112 (2021).
  9. Combinatorial design and computational screening of 2D transition metal tri-chalcogenide monolayers: Toward efficient catalysts for hydrogen evolution reaction, P. Sen, K. Alam, T. Das, R. Banerjee and S. Chakraborty, J Phys. Chem. Lett. 11, 3192 (2020).

  10. Catalytic properties of a-MnO2 for Li-air battery cathodes: a density functional investigation, K. Alam, N. Seriani and P. Sen, Phys. Chem. Chem. Phys. 22, 9233 (2020).

  11. Bimetallic Ag-Pt subnanometer supported clusters as highly efficient and robust oxidation catalysts, F. R. Negreiros, A. Halder, C. Yin, A. Singh, G. Barcaro, L. Sementa, E. C. Tyo, M. J. Pellin, S. Bartling, K- H. Meiwes-Broer, S. Seifert, P. Sen, S. Nigam, C. Majumder, N. Fukui, H. Yasumatsu, S. Vajda and A. Fortunelli, Ang. Chem. Int. Ed. DOI:10.1002/anie.201709784.

  12. Structure, Stability and Electron Counting Rules in Transition Metal Encapsulated Silicon and Germanium Clusters, P. Sen, Chapter in Clusters: Structure, Bonding and Reactivity, Ed. M. T. Nguyen and B. Kiran, Challenges and Advances in Computational Chemistry and Physics 23, Series Ed. J. Leszczynski, Springer International Publishing AG 2017.

  13. Structural, electronic, mechanical, and transport properties of phosphorene nanoribbons: Negative differential resistance behavior, A. Maity, A. Singh, P. Sen, A. Kibey, A. Kshirsagar and D. G. Kanhere, Phys. Rev. B. 94, 075422 (2016).

  14. Magnetism in simple metal and 4d transition metal clusters, P. Sen, J Clust. Sc. 27, 795 (2016) (invited review).

  15. Structural, electronic, mechanical, and transport properties of phosphorene nanoribbons: Negative differential resistance behavior, A. Maity, A. Singh, P. Sen, A. Kibey, A. Kshirsagar and D. G. Kanhere, Phys. Rev. B 94, 075422 (2015).

  16. Finding the right substrate support for magnetic superatom assembly from density functional calculations, A. Singh and P. Sen, Phys. Rev. B 91, 035438 (2015).

  17. Nature of Valence Transition and Spin Moment in AgnV+ Clusters, V. M. Medel, A. C. Reber, V. Chauhan, P. Sen, A. M. Koster, P. Calaminici and S. N. Khanna, J Am. Chem. Soc. 136, 8229 (2014).

  18. Shell magnetism in transition metal doped calcium superatom, V. Chauhan, V. M. Medel, J. U. Reveles, S. N. Khanna and P. Sen, Chem. Phys. Lett. 528, 39 (2012).

  19. First-principles study of electronic and magnetic properties of transition metal adsorbed h-BNC2 sheets, P. Srivastava, M. Deshpande and P. Sen, Phys. Chem. Chem. Phys. 13, 21593 (2011).

  20. Hund's rule in superatoms with transition metal impurities, V. M. Medel, J. U. Reveles, S. N. Khanna, V. Chouhan, P. Sen and A. W. Castleman Jr, Proc. Nat. Acad. Sc., USA, 108 , 10062 (2011).

  21. Joint photoelectron and theoretical study of (RhmCon)- (m = 1-5, n = 1-2) cluster anions and their neutral counterparts, H. Wang, Y. J. Ko, Luis G. Garcia, P. Sen, M. R. Beltran and K. H. Bowen, Phys. Chem. Chem. Phys, 13, 7685 (2011).

  22. Electronic shells and magnetism in small metal clusters, Chapter in the book titled Aromaticity and metal clusters, Ed. P. Chattaraj, CRC Press.


  23. KO2: Realization of orbital ordering in a p-orbital system, A. K. Nandy, P. Mahadevan, P. Sen, and D. D. Sarma, Phys. Rev. Lett., 105, 056403 (2010).

  24. Density Functional Investigation of Structure and Stability of Gen and GenNi (n=1-20) Clusters: Validity of Electron Counting Rule, D. Bandyopadhyay and P. Sen, J Phys. Chem. A. 114, 1835 (2010).

  25. Designer magnetic superatoms, J. U. Reveles, P. A. Clayborne, A. C. Reber, S. N. Khanna, K. Pradhan, P. Sen and M. R. Pederson, Nature Chemistry 1, 310 (2009).

  26. Ti decorated doped silicon fullerene: a possible hydrogen storage material, S. Barman, P. Sen and G. P. Das, J Phys. Chem. C 112, 19963 (2008).

  27. Peierls instability and electron–phonon coupling in a one-dimensional sodium wire, P. Sen, Chem. Phys. Lett. 428, 430 (2006).

  28. Electronic Structure and Ground States of Transition Metals Encapsulated in a Si12 Hexagonal Prism Cage, P. Sen, and L. Mitas, Phys. Rev. B 68, 155404 (2003).

  29. Pentagonal Nanowires: A First-Principles Study of Atomic and Electronic Structure, P. Sen, O. Gulseren, T. Yildirim, I. P. Batra and S. Ciraci, Phys. Rev. B 65, 235433 (2002). (Also selected for the Virtual Journal of Nanoscale Science and Technology, July 1, 2002.)

  30. Quantum transport through one-dimensional aluminum wires, I. P. Batra, P. Sen and S. Ciraci, J Vac. Sci. Technol. B 20, 812(2002). (Also selected for the Virtual Journal of Nanoscale Science and Technology.)

  31. Simulation of Flux Lines with Columnar Pins: Bose Glass and Entangled Liquids. P. Sen, N. Trivedi and D. M. Ceperley, Phys. Rev. Lett. 86, 4092 (2001).