31. Solid State Ionics, 403, 116409 (2023), "Microscopic Insights on Ion Transport in Li3OCl1−xBrx Anti-Perovskites from Metadynamics Simulations", Sunil Kumar Moharana and P. Padma Kumar.

30.  J. Mater. Sci., 58, 4499-4512 (2023), "Insights on Oxide Ion Transport In Yttria Doped Ceria from Molecular Dynamics Simulations", Sudeshna Madhualand P. Padma Kumar.

29. Physical Chemistry Chemical Physics,24, 18281-18290 (2022), "Understanding Oxide Ion Transport In Yttria Stabilized Zirconia: Fresh Insights from Molecular Dynamics Simulations", Sudeshna Madhual, Krishnanjan Pramanik and P. Padma Kumar.

28. Physical Chemistry Chemical Physics,22, 22796-22804 (2020), "Accessing Slow Diffusion In Solids Employing Metadynamics Simulation", Krishnanjan Pramanik, Sangkha Borah and P. Padma Kumar.

27. J. Molecular Liquids, 318, 114056 (2020), "Hydration structure of As–III aqueous solutions from ab initio molecular dynamics simulations", Sangkha Borah and P. Padma Kumar.

26. J. Phys. Chem. C, 124, 4001-4009 (2020), "Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiMIV2(PO)4", Krishnanjan Pramanik, Kartik Sau and P. Padma Kumar.

25. J. Phys. Chem. B, 122, 3153-3162 (2018), "First Principle Molecular Dynamics Investigation of Waterborne As-V Species", Sangkha Borah and P. Padma Kumar.

24. J. Mater. Sci., 52, 6542-6553 (2017), "Molecular Dynamics Investigation of Ion Transport in Sr doped LaMnO3", Omkar Tripathy and P. Padma Kumar.

23. Physical Chemistry Chemical Physics,18, 26755-26763 (2016), "Ab Initio Molecular Dynamics Study of Se(IV) Species in Aqueous Environment", Sangkha Borah and P. Padma Kumar.

22. Physical Chemistry Chemical Physics,18, 14561-14568 (2016), "Ab Initio Molecular Dynamics Investigation of Structural, Dynamic and Spectroscopic Aspects of Se(VI) Species in Aqueous Environment", Sangkha Borah and P. Padma Kumar.

21. J. Phys. Chem. C ,119, 18030–18037 (2015), "Role of Ion-Ion Correlations on Fast Ion Transport: Molecular Dynamics simulation of Na2Ni2TeO6", Kartik Sau and P. Padma Kumar.

20. J. Phys. Chem. C, 119, 1651-1658 (2015), "Ion Transport in Na2M2TeO6: Insights from Molecular Dynamics Simulation", Kartik Sau and P. Padma Kumar.

19. AIP Conf. Proc.; 1591, 1361 (2014), "Molecular dynamics investigation of Na+ in Na2Ni2TeO6Na2M2TeO6", Kartik Sau and P. Padma Kumar. (Proceeding of the 58th DAE solid state physics symposium 2013; date: 17-21 Dec 2013. Patiala, Punjab, India.DOI: http://dx.doi.org/10.1063/1.4872959) 

18. Solid State Ionics, 253, 217-222 (2013), "Influence of Cationic Ordering on Ion Transport in NASICONs: Molecular Dynamics Study", Supriya Roy and P. Padma Kumar.
17. Physical Chemistry Chemical Physics, 15, 4965-4969 (2013), "The Role of Si/P Ordering on Na+ Transport in NASICONs", Supriya Roy and P. Padma Kumar.

16. J. Mater. Sci., 47, 4946-4954 (2012), "Framework Flexibility of  Sodium Zirconium Phosphate: Role of Disorder, and Polyhedral Distortions from Monte Carlo Investigation", Supriya Roy and P. Padma Kumar. 

15. AIP Conf. Proc. 1349, 113-114 (2011), "Monte Carlo Investigation of Structural Changes in NZP Skeleton upon Alkali Ion Substitution", Supriya Roy and P. Padma Kumar. (Proceedings of the 55th DAE Solid State Physics Symposium 2010. Date: 26–30 December 2010, Manipal, India).

14. Philosophical Magazine, 90, 2475-2488 (2010), "Molecular Dynamics Computer Simulations of the Effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids",  Andrey G. Kalinichev, P. Padma Kumar and R. James Kirkpatrick.

13. J. Phys. Chem. B, 113, 794-802 (2009), "Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate species from Car-Parrinello Molecular Dynamics Simulations", P. Padma Kumar, Andrey G. Kalinichev,and R. James Kirkpatrick.

12. J. Phys. Chem. C, 111, 13517 -13523 (2007), "Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxide Intercalated with Carboxylic Acids", P. Padma Kumar, Andrey G. Kalinichev, and R. James Kirkpatrick.

11. J. Chem. Phys., 126, 204315 (2007), "Dissociation of Carbonic Acid: Gas Phase Energetics and Mechanism from ab initio Metadynamics Simulation", P. Padma Kumar, Andrey G. Kalinichev, and R. James Kirkpatrick. 

10. J. Phys. Chem. B (Letter), 110, 3841-3844 (2006), "Hydration, Swelling, Interlayer Structure, and Hydrogen Bonding in Organo-layered Double Hydroxides: Insights from Molecular Dynamics Simulationof Citrate-Intercalated Hydrotalcite", P. Padma Kumar, Andrey G. Kalinichev, and R. James Kirkpatrick.

9. J. Chem. Sci., 118, 135-154 (2006), "Ionic Conduction in the Solid State", P. Padma Kumar and Yashonath S.

8. Phys. Chem. Chem. Phys., 8, 573-586 (2006), "Understanding Hydrogen Scrambling and Infrared Spectrum of Bare CH5+ Based on ab initio Simulations", P. Padma Kumar and Dominik Marx.

7. Science, 309, 1219-1222 (2005), "Understanding the Infrared Spectrum of Bare CH5+", Oskar Asvany, P. Padma Kumar, Britta Redlich, Ilka Hagemann, Stephan Schlemmer and Dominik Marx.

6. J. Chem. Phys., 121, 3973-3983 (2004), "Quantum Corrections to Classical Time-Correlation Functions:Hydrogen Bonding and Anharmonic Floppy Modes", Rafael Ramirez, Telesforo Lo'pez-Ciudad, P. Padma Kumar and Dominik Marx.

5. J. Phys. Chem. B, 106, 7081-7089 (2002), "Structure, Conductivity and Ionic Motion in Na1+xZr2SixP3-xO12: A Simulation Study", P. Padma Kumar and Yashonath S.

4. J. Am. Chem. Soc. (Communication), 124, 3828-3829 (2002), "A Full Interionic Potential for Na1+xZr2SixP3-xO12 Superionic Conductors", P. Padma Kumar and Yashonath S.

3. J. Phys. Chem. B, 106, 3443-3448 (2002), "Ion Mobility and Levitation Effect: Ano- malous Diffusion in NASICON-type Structures", P. Padma Kumar and Yashonath S.

2. J. Phys. Chem. B, 105, 6785-6791 (2001), "Lithium Ion Motion in LiZr2P3O12", P. Padma Kumar and Yashonath S.

1. Bull. Mater. Sci., 22, 843 (1999), "Computer Simulation Studies of Ar Clusters", P. Padma Kumar and Rao K. J.