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Welcome to the Rajput Group


Rasha's Paper






Our group has been given the opportunity to be funded by several different organizations for our research!

Recently awarded the Fusen and Yijen Chen Prize for Innovative Research in Materials Science and Chemical Engineering

LG Energy for the Li-S Project 

Office for Naval Research for the Quantum Dots Project in collaboration with NYU

NSF XSEDE: 100,000 CPU and 5,000 GPU hours, 1 TB storage was awarded for multi-scalesimulations

EMSL-PNNL: Active user proposal at Environmental MolecularScience Laboratory (EMSL) at Pacific Northwest National Laboratory for multi-scale simulations and experimental collaborations, 200,000 CPU hours


Latest Research Publications:

  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 ", 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 ", 2021
  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", 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 " , 2020


Congratulations to Rasha on receiving the IACS Junior Research Award!

N. N. Rajput, “An Automated Framework for Prediction of Solvation Structure and Dynamics in Solutions and Interfaces, symposium A07- Ion coordination and dynamics in battery electrolytes, interfaces and interphases of the 239th ECS Meeting, Chicago, Summer 2021

N. N. Rajput, “A Multi-Scale Infrastructure for Automating Materials Science Computations, symposium A02-Lithium Ion Batteries of the 239th ECS Meeting, Chicago, Summer 2021

R. Atwi and N. N. Rajput. Effects of Functionalized Cathode and Electrolyte Composition on Structure and Dissolution of Polysulfide Species in Li-S Batteries. MRS Spring 2021 Meeting. Online. April 23.