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Molecular processes that control organic electrosynthesis in near-electrode microenvironments
Electrosynthesis at an industrial scale offers an opportunity to use renewable electricity in chemical manufacturing, accelerating the …
Ricardo Mathison, Rasha Atwi, Hannah B. McConnell, Emilio Ochoa, Elina Rani, Toshihiro Akashige, Jason A. Röhr, André D. Taylor, Claudia E. Avalos, Eray S. Aydil, Nav Nidhi Rajput, Miguel A. Modestino
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ROSHAMBO: Open-source molecular alignment and 3D similarity scoring
Efficient virtual screening techniques are critical in drug discovery for identifying potential drug candidates. We present an …
Rasha Atwi, Ye Wang, Simone Sciabola, Adam Antoszewski
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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
Multivalent battery chemistries have been explored in response to the increasing demand for high-energy rechargeable batteries …
Ying Chen, Rasha Atwi, Dan Thien Nguyen, J. David Bazak, Nathan T. Hahn, Jaegeon Ryu, Jesse A. Sears, Kee Sung Han, Minyung Song, Zheng Li, Abhijeet J. Karkamkar, Jian Zhi Hu, Kevin R. Zavadil, Nav Nidhi Rajput, Karl T. Mueller, Vijayakumar Murugesan
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Knowledge-driven design of fluorinated ether electrolytes via a multi-model approach
Fluorinated ether solvents (FLS) can enhance the cycle life of Li-S batteries by mitigating the polysulfide shuttle effect. However, …
Rasha Atwi, Daniel Gribble, Dan Thien Nguyen, Minyung Song, Agrim Babbar, Vijayakumar Murugesan, Vilas Pol, Nav Nidhi Rajput
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Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach
Practical realization of lithium-sulfur batteries requires designing optimal electrolytes with controlled dissolution of polysulfides, …
Rasha Atwi, Nav Nidhi Rajput
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Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries
The electrochemical instability of ether-based electrolyte solutions hinders their practical applications in high-voltage Li metal …
Zheng Li, Harsha Rao, Rasha Atwi, Bhuvaneswari M Sivakumar, Bharat Gwalani, Scott Gray, Kee Sung Han, Thomas A Everett, Tanvi A Ajantiwalay, Vijayakumar Murugesan, Nav Nidhi Rajput, Vilas G Pol
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MISPR: An open-source package for high-throughput multiscale molecular simulations
An open-source Python package is developed to automate complex hierarchical simulations through the definition of modular density functional theory (DFT) and classical molecular dynamics (MD) workflows for materials science computations.
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput
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MISPR: An open-source package for high-throughput multiscale molecular simulations
Elucidating the role of reactive nitrogen intermediates in hetero-cyclization during hydrothermal liquefaction of food waste
Hydrothermal liquefaction (HTL) has emerged as a promising strategy for converting abundant, water-rich organic streams into an …
Heather O. LeClerc, Rasha Atwi, Sydney F. Niles, Amy M. McKenna, Michael T. Timko, Richard H. West, Andrew R. Teixeira
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An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions
A fully automated, high-throughput computational framework accurately predicts stable species in liquid solutions by computing the nuclear magnetic resonance chemical shifts. Data collected from the framework can provide fingerprints to guide the rational design of liquid solutions with optimal properties.
Rasha Atwi, Ying Chen, Kee Sung Han, Karl T. Mueller, Vijayakumar Murugesan, Nav Nidhi Rajput
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An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions
Role of a multivalent ion–solvent interaction on restricted Mg2+ diffusion in dimethoxyethane electrolytes
The diffusion behavior of Mg2+ in electrolytes is not as readily accessible as that from Li+ or Na+ utilizing PFG NMR, due to the low …
Ying Chen, Rasha Atwi, Kee Sung Han, Jaegeon Ryu, Nancy M Washton, Jian Zhi Hu, Nav Nidhi Rajput, Karl T Mueller, Vijayakumar Murugesan
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