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From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries.
J Am Chem Soc. 2024 May 15;146(19):12984-12999. doi: 10.1021/jacs.3c13627. Epub 2024 May 6.
J Am Chem Soc. 2024.
PMID: 38709897
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach.
Atwi R, Rajput NN.
Atwi R, et al.
Patterns (N Y). 2023 Jul 25;4(9):100799. doi: 10.1016/j.patter.2023.100799. eCollection 2023 Sep 8.
Patterns (N Y). 2023.
PMID: 37720329
Free PMC article.
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Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries.
Li Z, Rao H, Atwi R, Sivakumar BM, Gwalani B, Gray S, Han KS, Everett TA, Ajantiwalay TA, Murugesan V, Rajput NN, Pol VG.
Li Z, et al. Among authors: atwi r.
Nat Commun. 2023 Feb 16;14(1):868. doi: 10.1038/s41467-023-36647-1.
Nat Commun. 2023.
PMID: 36797246
Free PMC article.
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MISPR: an open-source package for high-throughput multiscale molecular simulations.
Atwi R, Bliss M, Makeev M, Rajput NN.
Atwi R, et al.
Sci Rep. 2022 Sep 21;12(1):15760. doi: 10.1038/s41598-022-20009-w.
Sci Rep. 2022.
PMID: 36130978
Free PMC article.
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An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions.
Atwi R, Chen Y, Han KS, Mueller KT, Murugesan V, Rajput NN.
Atwi R, et al.
Nat Comput Sci. 2022 Feb;2(2):112-122. doi: 10.1038/s43588-022-00200-9. Epub 2022 Feb 28.
Nat Comput Sci. 2022.
PMID: 38177518
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Role of a Multivalent Ion-Solvent Interaction on Restricted Mg2+ Diffusion in Dimethoxyethane Electrolytes.
Chen Y, Atwi R, Han KS, Ryu J, Washton NM, Hu JZ, Rajput NN, Mueller KT, Murugesan V.
Chen Y, et al. Among authors: atwi r.
J Phys Chem B. 2021 Nov 18;125(45):12574-12583. doi: 10.1021/acs.jpcb.1c08729. Epub 2021 Nov 8.
J Phys Chem B. 2021.
PMID: 34748339
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