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Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra

https://doi.org/10.1021/acsnano.4c16486

Rashmi, Richa; Balogun, Toheeb O; Azom, Golam; Agnew, Henry; Kumar, Revati; Paesani, Francesco (February 2025, ACS Nano)

Free, publicly-accessible full text available February 4, 2026
From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields

https://doi.org/10.1021/acs.jpcc.4c03444

Azom, Golam; Milet, Anne; David, Rolf; Kumar, Revati (October 2024, The Journal of Physical Chemistry C)

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Reactive events at the graphene oxide–water interface

https://doi.org/10.1039/D1CC04589J

David, Rolf; Kumar, Revati (November 2021, Chemical Communications)

Graphene oxide exhibits interesting reactive events at its interface with water, with water as an active participant. The reactive events are influenced by the level of oxidation of the graphene oxide sheet. The fully oxidized sheet tends to make the interfacial water media acidic leaving the sheet negatively charged, whereas the reduced sheet can form comparatively long lived carbocations as well as split water forming two alcohol groups on the sheet.
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Computational Investigations of the Water Structure at the α-Al ₂ O ₃ (0001)–Water Interface

https://doi.org/10.1021/acs.jpcc.3c03243

Zhang, Xiaoliu; Arges, Christopher G.; Kumar, Revati (July 2023, The Journal of Physical Chemistry C)
Probing the Electrode–Electrolyte Interface of Sodium/Glyme-Based Battery Electrolytes

https://doi.org/10.1021/acs.jpcc.3c08083

Senadheera, Dodangodage Ishara; Carrillo-Bohorquez, Orlando; Nachaki, Ernest O.; Jorn, Ryan; Kuroda, Daniel G.; Kumar, Revati (March 2024, The Journal of Physical Chemistry C)
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment

https://doi.org/10.1021/acs.jpcb.0c05282

David, Rolf; Tuladhar, Aashish; Zhang, Le; Arges, Christopher; Kumar, Revati (September 2020, The Journal of Physical Chemistry B)
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Adsorption Studies at the Graphene Oxide–Liquid Interface: A Molecular Dynamics Study

https://doi.org/10.1021/acs.jpcc.2c07080

Subasinghege Don, Visal; Kim, Lukas; David, Rolf; Nauman, Julia A.; Kumar, Revati (March 2023, The Journal of Physical Chemistry C)
Siloxide Podand Ligand as a Scaffold for Molybdenum-Catalyzed Alkyne Metathesis and Isolation of a Dynamic Metallatetrahedrane Intermediate

https://doi.org/10.1021/acs.organomet.9b00430

Thompson, Richard R.; Rotella, Madeline E.; Du, Pu; Zhou, Xin; Fronczek, Frank R.; Kumar, Revati; Gutierrez, Osvaldo; Lee, Semin (October 2019, Organometallics)

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Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations

https://doi.org/10.1021/acs.macromol.2c00141

Tsai, Erin; Gallage Dona, Hishara Keshani; Tong, Xinjie; Du, Pu; Novak, Brian; David, Rolf; Rick, Steven W.; Zhang, Donghui; Kumar, Revati (June 2022, Macromolecules)

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