The joy of discovery is certainly the liveliest that the mind of man can ever feel.
Claude Bernard
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Authors
Title
Journal
Year
Link
34
Rasha Atwi and Nav Nidhi Rajput
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach
Patterns
2023
33
Zhen Li, Harsha Rao, Rasha Atwi, Bhuvaneswari M Sivakumar, Bharat Gwalani, Scott Gray, Kee Sung Han, Thomas A Everett, Tanvi A Ajantwalay, Vijayakumar Murugesan, Nav Nidhi Rajput, and Vilas G Pol
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries
Nature Communications
2023
32
Dharik S Mallapragada, Yury Dvorkin, Miguel A Modestino, Daniel V Esposito, Wilson A Smith, Bri-Mathias Hodge, Michael P Harold, Vincent M Donnelly, Alice Nuz, Casey Bloomquist, Kyri Baker, Lars C Grabow, Yushan Yan, Nav Nidhi Rajput, Ryan L Hartman, Elizabeth J Biddinger, Eray S Aydil, and André D Taylor
Decarbonization of the chemical industry through electrification: Barriers and opportunities
Joule
2023
31
Rasha Atwi, Matthew Bliss, Maxim Makeev, and Nav Nidhi Rajput
MISPR: an open-source package for high-throughput multiscale molecular simulations
Scientific Reports
2022
30
Maxim A Makeev, Ayaskanta Sahu, Nav Nidhi Rajput
Ab initio study of atomic structure and electronic properties of different phases of polymorphic Ag2S
physica status solidi
2022
29
Rasha Atwi, Ying Chen, Kee Sung Han, Karl T Mueller, Vijayakumar Murugesan, Nav Nidhi Rajput
An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions
Nature Computational Science
2022
28
Ying Chen, Rasha Atwi, Kee Sung Han, Jaegeon Ryu, Nancy M Washton, Jian Zhi Hu, Nav Nidhi Rajput, Karl T Mueller, Vijayakumar Murugesan
Role of a multivalent ion–solvent interaction on restricted Mg2+ diffusion in dimethoxyethane electrolytes
The Journal of Physical Chemistry B
2021
27
Daniela E Blanco, Rasha Atwi, Sandhya Sethuraman, Anne Lasri, Julian Morales, Nav Nidhi Rajput, Miguel A Modestino
Effect of electrolyte cations on organic electrosynthesis: the case of adiponitrile electrochemical production
Journal of The Electrochemical Society
2020
26
Sourav Ghosh, Maxim A Makeev, Martina Lucia Macaggi, Zhimin Qi, Haiyan Wang, Nav Nidhi Rajput, Surendra K Martha, Vilas G Pol
Dipotassium terephthalate as promising potassium storing anode with DFT calculations
Materials Today Energy
2020
25
Sourav Ghosh, Maxim A Makeev, Zhimin Qi, Haiyan Wang, Nav Nidhi Rajput, Surendra K Martha, Vilas G Pol
Rapid upcycling of waste polyethylene terephthalate to energy storing disodium terephthalate flowers with DFT calculations
ACS Sustainable Chemistry & Engineering
2020
24
Tingzheng Hou, Guang Yang, Nav Nidhi Rajput, Julian Self, Sang-Won Park, Jagjit Nanda, Kristin 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
2019
23
Maxim A Makeev, Nav Nidhi Rajput
Computational screening of electrolyte materials: status quo and open problems
Current Opinion in Chemical Engineering
2019
22
Amity Andersen, Nav Nidhi Rajput, Kee Sung Han, Huilin Pan, Niranjan Govind, Kristin A Persson, Karl T Mueller, Vijayakumar Murugesan
Structure and dynamics of polysulfide clusters in a nonaqueous solvent mixture of 1, 3-dioxolane and 1, 2-dimethoxyethane
Chemistry of Materials
2019
21
Jian Zhi Hu, Nav Nidhi Rajput, Chuan Wan, Yuyan Shao, Xuchu Deng, Nicholas R Jaegers, Mary Hu, Yingwen Chen, Yongwoo Shin, Joshua Monk, Zhong Chen, Zhaohai Qin, Karl Todd Mueller, Jun Liu, Kristin A Persson
25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes
Nano Energy
2018
20
Julian Self, Brandon M Wood, Nav Nidhi Rajput, Kristin A Persson
The interplay between salt association and the dielectric properties of low permittivity electrolytes: the case of LiPF6 and LiAsF6 in dimethyl carbonate
The Journal of Physical Chemistry C
2018
19
Nav Nidhi Rajput, Trevor J Seguin, Brandon M Wood, Xiaohui Qu, Kristin A Persson
Elucidating solvation structures for rational design of multivalent electrolytes—a review
Modeling Electrochemical Energy Storage at the Atomic Scale
2018
18
Huilin Pan, Junzheng Chen, Ruiguo Cao, Vijay Murugesan, Nav Nidhi Rajput, Kee Sung Han, Kristin Persson, Luis Estevez, Mark H Engelhard, Ji-Guang Zhang, Karl T Mueller, Yi Cui, Yuyan Shao, Jun Liu
Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth
Nature Energy
2017
17
Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, Kristin A Persson
Computational design of new magnesium electrolytes with improved properties
The Journal of Physical Chemistry C
2017
16
Nav Nidhi Rajput, Vijayakumar Murugesan, Yongwoo Shin, Kee Sung Han, Kah Chun Lau, Junzheng Chen, Jun Liu, Larry A Curtiss, Karl T Mueller, Kristin A Persson
Elucidating the solvation structure and dynamics of lithium polysulfides resulting from competitive salt and solvent interactions
Chemistry of Materials
2017
15
Kee Sung Han, Nav Nidhi Rajput, M Vijayakumar, Xiaoliang Wei, Wei Wang, Jianzhi Hu, Kristin A Persson, Karl T Mueller
Preferential solvation of an asymmetric redox molecule
The Journal of Physical Chemistry C
2016
14
Hyun Deog Yoo, Sang-Don Han, Ryan D Bayliss, Andrew A Gewirth, Bostjan Genorio, Nav Nidhi Rajput, Kristin A Persson, Anthony K Burrell, Jordi Cabana
“Rocking-chair”-type metal hybrid supercapacitors
ACS applied materials & interfaces
2016
13
Sang-Don Han, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S Ferrandon, Chen Liao, Kristin A Persson, Anthony K Burrell
Origin of electrochemical, structural, and transport properties in nonaqueous zinc electrolytes
ACS applied materials & interfaces
2016
12
Niya Sa, Nav Nidhi Rajput, Hao Wang, Baris Key, Magali Ferrandon, Venkat Srinivasan, Kristin A Persson, Anthony K Burrell, John T Vaughey
Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis (trifluoromethane sulfonyl) imide in diglyme
RSC advances
2016
11
Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A Curtiss, Kristin A Persson
The Electrolyte Genome project: A big data approach in battery materials discovery
Computational Materials Science
2015
10
Nav Nidhi Rajput, Xiaohui Qu, Niya Sa, Anthony K Burrell, Kristin A 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
2015
9
Yuyan Shao, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R Zavadil, Jie Xiao, Chongmin Wang, Wesley A Henderson, Ji-Guang Zhang, Yong Wang, Karl T Mueller, Kristin Persson, Jun Liu
Nanocomposite polymer electrolyte for rechargeable magnesium batteries
Nano Energy
2015
8
Lei Cheng, Rajeev S Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, Larry A Curtiss
Accelerating electrolyte discovery for energy storage with high-throughput screening
The journal of physical chemistry letters
2015
7
Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D Richards, Gopalakrishnan Sai Gautam, Larry A Curtiss, Kristin A Persson, Gerbrand Ceder
Energy & Environmental Science
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries
2015
6
Kee Sung Han, Nav Nidhi Rajput, Xiaoliang Wei, Wei Wang, Jian Zhi Hu, Kristin A Persson, Karl T Mueller
Diffusional motion of redox centers in carbonate electrolytes
The Journal of chemical physics
2014
5
Nav Nidhi Rajput, Joshua Monk, Francisco R Hung
Ionic liquids confined in a realistic activated carbon model: a molecular simulation study
The Journal of Physical Chemistry C
2014
4
Saul H Lapidus, Nav Nidhi Rajput, Xiaohui Qu, Karena W Chapman, Kristin A Persson, Peter J Chupas
Solvation structure and energetics of electrolytes for multivalent energy storage
Physical Chemistry Chemical Physics
2014
3
Ramesh Singh, Nav Nidhi Rajput, Xiaoxia He, Joshua Monk, Francisco R Hung
Molecular dynamics simulations of the ionic liquid [EMIM+][TFMSI−] confined inside rutile (110) slit nanopores
Physical Chemistry Chemical Physics
2013
2
Nav Nidhi Rajput, Joshua Monk, Francisco R Hung
Structure and dynamics of an ionic liquid confined inside a charged slit graphitic nanopore
The Journal of Physical Chemistry C
2012
1
Nav Nidhi Rajput, Joshua Monk, Ramesh Singh, Francisco 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
