Publications

Rasha Atwi, Rasha Atwi, Ye Wang, Simone Sciabola (2024). ROSHAMBO: Open-source molecular alignment and 3D similarity scoring. In ChemRxiv.

Rasha Atwi, Nav Nidhi Rajput (2023). Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach. In Patterns.

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 (2023). Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries. In Nature Communications.

Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput (2022). MISPR: An open-source package for high-throughput multiscale molecular simulations. In Scientific Reports.

Cite Code Dataset DOI

Heather O. LeClerc, Rasha Atwi, Sydney F. Niles, Amy M. McKenna, Michael T. Timko, Richard H. West, Andrew R. Teixeira (2022). Elucidating the role of reactive nitrogen intermediates in hetero-cyclization during hydrothermal liquefaction of food waste. In Green Chemistry.

Rasha Atwi, Ying Chen, Kee Sung Han, Karl T. Mueller, Vijayakumar Murugesan, Nav Nidhi Rajput (2022). An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions. In Nature Computational Science.

Cite Code Dataset DOI Research Briefing News Article 1 News Article 2 News Article 3 News Article 4

Ying Chen, Rasha Atwi, Kee Sung Han, Jaegeon Ryu, Nancy M Washton, Jian Zhi Hu, Nav Nidhi Rajput, Karl T Mueller, Vijayakumar Murugesan (2021). Role of a multivalent ion–solvent interaction on restricted Mg2+ diffusion in dimethoxyethane electrolytes. In The Journal of Physical Chemistry B.

Daniela E Blanco, Rasha Atwi, Sandhya Sethuraman, Anne Lasri, Julian Morales, Nav Nidhi Rajput, Miguel A Modestino (2020). Effect of electrolyte cations on organic electrosynthesis: the case of adiponitrile electrochemical production. In Journal of The Electrochemical Society.