Nav Nidhi Rajput

Stony Brook University — United States

Engineering · Physical Sciences

28h-index4.1kcitations88works5.72yr avg
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Research Topics

Advanced Battery Materials and Technologies(35), Advancements in Battery Materials(27), Ionic liquids properties and applications(13), Advanced battery technologies research(13), Electrochemical Analysis and Applications(11)

Publications88 total

Insights into Electrolyte‐Solvent Interactions and SEI Formation for Sustainable Sodium‐Ion Battery Operation at Low Temperatures
Small Methods·2025· 1 citedOpen Access
MISPR: An Open-Source Computational Framework for Electrolyte and Electrode-Electrolyte Interfaces
ECS Meeting Abstracts·2025
Materials Informatics for Designing Optimal Electrolytes for Lithium-Sulfur Batteries
ECS Meeting Abstracts·2025
Molecular Processes That Control Organic Electrosynthesis in Near-Electrode Microenvironments
Journal of the American Chemical Society·2025· 10 citedOpen Access
Molecular Processes that Control Adiponitrile Electrosynthesis in Near-Electrode Microenvironments
2024
Knowledge-driven design of fluorinated ether electrolytes via a multi-model approach
2024· 1 citedOpen Access
From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries
Journal of the American Chemical Society·2024· 28 citedOpen Access
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach
Patterns·2023· 11 citedOpen Access
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries
Nature Communications·2023· 250 citedOpen Access
Decarbonization of the chemical industry through electrification: Barriers and opportunities
Joule·2023· 271 citedOpen Access
Guiding Maps of Solvents for Lithium-Sulfur Batteries via a Computational Data-Driven Approach
SSRN Electronic Journal·2023Open Access
MISPR: an open-source package for high-throughput multiscale molecular simulations
Scientific Reports·2022· 13 citedOpen Access
Tailoring Atomistic Interactions in Li-S Battery Via a Computational Multi-Scale-Data-Driven Approach
ECS Meeting Abstracts·2022
MISPR: An automated infrastructure for high-throughput DFT and MD simulations
Research Square (Research Square)·2022· 1 citedOpen Access
MISPR: An automated infrastructure for high-throughput DFT and MD simulations
Research Square (Research Square)·2022Open Access
An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions
Nature Computational Science·2022· 18 cited
Ab initio Study of Atomic Structure and Electronic Properties of Different Phases of Polymorphic Ag<sub>2</sub>S
physica status solidi (b)·2022· 1 cited
Role of a Multivalent Ion–Solvent Interaction on Restricted Mg<sup>2+</sup> Diffusion in Dimethoxyethane Electrolytes
The Journal of Physical Chemistry B·2021· 12 citedOpen Access
An automated framework for high-throughput predictions ofNMR chemical shifts within liquid solutions
Research Square (Research Square)·2021· 5 citedOpen Access
(Invited) Designing Optimal Electrolytes and Interfaces in Li-S Batteries
ECS Meeting Abstracts·2021
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Frequent Co-authors

Kristin A. Persson(24), Kee Sung Han(12), Karl T. Mueller(12), Xiaohui Qu(12), Rasha Atwi(12), Vijayakumar Murugesan(10), Anubhav Jain(7), Shyue Ping Ong(6), Anthony K. Burrell(6), Jian Zhi Hu(6), Maxim A. Makeev(6), Jun Liu(5), Vilas G. Pol(5), Joshua Monk(5), Larry A. Curtiss(4), Sang‐Don Han(4), Francisco R. Hung(4), Ying Chen(4), Huilin Pan(3), Junzheng Chen(3)