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  1. R. Atwi, Y. Chen, K. S. Han, K. T. Mueller, V. Murugesan, N. N. Rajput, "An Automated Framework for High-Throughput Predictions of NMR Chemical Shifts Within Liquid Solutions", Nature Computational Science, 2, 112–122 (2022),
  2. D. E. Blanco, R. Atwi, S. Sethuraman, A. Lasri, J. Morales, N. N. Rajput, M. A. Modestino, "Effect of electrolyte cations on organic electrosynthesis: the case of adiponitrile electrochemical production", Journal of the Electrochemical Society, 167, 155526, 2020,
  3. S. Ghosh, M. A. Makeev, M. L. Macaggi, Z. Qi, H. Wang, N. N. Rajput, S. K. Martha, V. G. Pol, "Dipotassium terephthalate as promising potassium storing anode with DFT calculations", Materials Today Energy, 17, 100454, 2020,
  4. S. Ghosh, M. A. Makeev, Z. Qi, H. Wang, N. N. Rajput, S. K. Martha, V. G. Pol, "Rapid upcycling of waste polyethylene terephthalate to energy storing disodium terephthalate flowers with DFT calculations", ACS Sustainable Chemistry & Engineering, 8, pp 6252-6262, 2020,
  5. N.N. Rajput, T. Hou, G. Yang, J. Self, S. W. Park, J. Nanda, K. A. Persson, "The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation", Nano Energy, 64, pp 103881, 2019,
  6. N.N. Rajput, M. A. Makeev, "Computational screening of electrolyte materials: status quo and open problems", Current Opinion in Chemical Engineering, 23, pp 58-69, 2019,
  7. N. N. Rajput, A. Anderson, K. S. Han, H. Pan, N. Govind, K. A. Persson, K. T. Mueller, V. Murugesan, "Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane", Chemistry of Materials, 31, pp 2308-2319, 2019,
  8. N. N. Rajput†, T. J. Seguin†, B. M. Wood, X. Qu, K. A. Persson*, “Elucidating the Solvation Structures for Rational Design of Multivalent Electrolytes – A Review”, Topics in Current Chemistry, 176, pp 1-46, 2018,
  9. N. N. Rajput†, J. Z. Hu†, C. Wan, Y. Shao, X. Deng, M. Hu, Y. Chen, Y. Shin, J. Monk, N. R. Jaegers, Z. Chen, Z. Qin, K. T. Mueller, J. Liu, and K. A. Persson, “ 25Mg NMR and Computational Modeling Studies of the Solvation Structures and Molecular Dynamics in Magnesium Based Liquid Electrolytes”, Nano Energy, 46, pp436-446, 2018,
  10. N. N. Rajput*, M. V. Murugesan, Y. Shin, K. S. Han, K. C. Lau, J. Chen, J. Liu, L. A. Curtiss, K. T. Mueller, K. A. Persson*, “Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides resulting from Competitive Salt and Solvent”, Chemistry of Materials, 29 (8), pp 3375- 3379, 2017, . 
  11. J. Self, B. M. Wood, N. N. Rajput, K.A. Persson, “The interplay Between Salt Association and the Dielectric Properties of Electrolytes: The Case of LiPF6 and LiAsF6 in Dimethyl-Carbonate” The Journal of Physical Chemistry C, 12(4), pp 1990-1994, 2017
  12. H. Pan, J. Chen, R. Cao, V. Murugesan, N. N. Rajput, K. S. Han, K. Persson, L. Estevez, M. Engelhard, J. G. Zhang, K. Mueller, Y. Cui, Y. Shao, J. Liu, “Non-encapsulation Approach for High Performance Li-S Batteries through Controlled Nucleation and Growth” Nature Energy, 2017, 
  13. K. S. Han, J. Chen, R. Cao, M. Vijayakumar, N. N. Rajput, K. Persson, Ji-Guang Zhang, Jun Liu, Karl T. Mueller, “Effects of Anion Mobility on Electrochemical Behaviors of Lithium-Sulfur Batteries”, Chemistry of Materials 2017,
  14. X. Qu, Y. Zhang, N. N. Rajput, A. Jain, E. Maginn, K. A. Persson, “Computational Design of New Magnesium Electrolytes with Improved Properties”, The Journal of Physical Chemistry C, 121(30), pp 16126-16136, 2017,
  15. N. Sa, N. N. Rajput, H. Wang, B. Key, M. Ferrandon, V. Srinivasan, K. A. Persson, A. K. Burrell, J. T. Vaughey, “Concentration Dependent Electrochemical Properties and Structural Analysis of a Simple Magnesium Electrolyte: Magnesium bis(trifluoromethane sulfonyl)imide in Diglyme”, Royal Society of Chemistry Advances, 6, pp 113663-113670,
  16. H, Yoo, S-D Han, R. Bayliss, A. Gewirth, B. Genorio, N. N. Rajput; K.A. Persson, A. Burrell, J. Cabana, “Rocking-Chair’-type Metal Hybrid Supercapacitor”, ACS Applied Material and Interfaces, 8(45), pp 30853-30862, 2016,
  17. K. S. Han, N. N. Rajput, V. Murugesan, X. Wei, W. Wang, J. Hu, K. A. Persson, K. T. Mueller, “Preferential Solvation of an Asymmetric Redox Molecule”, The Journal of Physical Chemistry C, 120(49), pp 27834-27839,
  18. N. N. Rajput†, S-D. Han†, X. Qu, B. Pan, M. He, M. S. Ferrandon, C. Liao, K.A. Persson, A. K. Burrell, “Origin of Electrochemical, Structural and Transport Properties in Non-aqueous Zinc Electrolytes”, ACS Applied Material and Interfaces, 8(5), pp 3021-3031, 2016,
  19. P. Canepa, S. Jayaraman, L. Cheng, N. N. Rajput, W. Richards, G. S. Gautam, L. Curtiss, K.A. Persson, G. Ceder, Elucidating the Structure of the Magnesium Aluminum Chloride Complex Electrolyte for Magnesium-ion Batteries, Energy and Environmental Science, 2015,!divAbstract
  20. N. N. Rajput, X Qu, N Sa, A Burrell, K Persson, The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics, Journal of the American Chemical Society, 116, 2015,
  21. X. Qu, A. Jain, N. N. Rajput, Y. Zhang, S. P Ong, M. Brafman, L. Cheng, E. Maginn, L. A. Curtiss, K. A. Persson, The electrolyte Genome Project: A big data approach in battery material discovery, Computational material science, 2015,
  22. Y. Shao, N. N. Rajput, J. Hu, M. Hu, T. Liu, Z. Wei, M. Gu, X. Deng, S. Xu, K. S. Han, J. Wang, Z. Nie, G. Li, K. R. Zavadil, J. Xiao, C. Wang, W. A Henderson, J. Zhang, Y. Wang, K. T. Mueller, K. Persson, J. Liu. Nanocomposite polymer electrolyte for rechargeable magnesium batteries, Nano Energy, 2014,
  23. N. N. Rajput, S. Lapidus K. W. Chapman, K. Persson, P. J. Chupas. Solvation structure and energetics of electrolytes for multivalent energy storage, Phys. Chem. Chem. Phys., 2014, 16, 21941-21945,!divAbstract
  24. K. Sung Han, N. N. Rajput, X. .Wei, W. Wang, J. Zhi Hu, K. A Persson, K. T Mueller, Diffusional motion of redox centers in carbonate electrolytes, J. Chem. Phys. 2014, 141, 104509,
  25. L. Cheng, R. Assary, X. Qu, A. Jain, S. P Ong, N. N. Rajput, K. Persson, L. Curtiss, Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening, 2015, The Journal of Physical Chemistry Letters, 6(2), pp 283-291,
  26. N. N. Rajput, J.D. Monk and F.R. Hung, Ionic Liquids Confined in a Realistic Activated Carbon Model: A Molecular Simulation Study, J. Phys. Chem. C, 2014, Vol.118 (3), 1540-1553,
  27. N. N. Rajput, R Singh, X He, J Monk and F.R. Hung. Molecular dynamics simulations of the ionic liquid [EMIM+][TFMSI−] confined inside rutile (110) slit nanopores, Phys. Chem. Chem. Phys., 2013Vol.15 (38), 16090-16103,!divAbstract
  28. N. N. Rajput, J.D. Monk and F.R. Hung. Structure and Dynamics of an Ionic Liquid Confined Inside a Charged Slit Graphitic Nanopore, J. Phys. Chem. C, 2012, Vol.116 14504-14513,
  29. N. N. Rajput, J.D. Monk, R. Singh and F.R. Hung. On the Influence of Pore Size and Pore Loading on Structural and Dynamical Heterogeneities of an Ionic Liquid Confined in a Slit Nanopore, J. Phys. Chem. C, 2012,Vol.116, 5169-5181,