Biography
Welcome! I am a PhD candidate in the department of materials science and chemical engineering at Stony Brook University. My research is primarily focused on the use of quantum-chemical calculations, classical molecular dynamics simulations, high-throughput computational screening, and machine learning to develop new materials for energy storage and conversion applications.
Interests
- Materials Informatics
- Materials Design
- Scientific Computing
Education
PhD in Chemical Engineering, 2023
Stony Brook University
MS in Chemical Engineering, 2018
Northeastern University
BE in Chemical Engineering, 2016
American University of Beirut
Experience
Graduate Student Researcher
Develop computational techniques for optimizing electrolytes and electrode/electrolyte interfaces in energy storage devices
Computational and Structural Chemistry Intern
Built and validated a model utilizing physics‐based and machine learning approaches to predict nitrosamine (a carcinogenic and genotoxic compound causing FDA recalls) yield in drug products
Computational Chemistry Co-op
Developed a user‑friendly 3D molecular shape comparison algorithm for virtual high‑throughput screening applications utilizing GPU acceleration
Graduate Student Researcher
Developed a kinetics model for reactions that occur during hydrothermal liquefaction of micro‐algae
Oil Extraction HAZOP Team Member
Reviewed the hazard and operability considerations of a pilot unit that extracts
oil from brown grease using supercritical fluids and recommended actions to mitigate potential risks
Energy Business Analyst
Created cost models for specialty chemicals, equipment, and services used by the
energy sector and developed commodity forecasts and market analysis recommendations
Visiting Research Associate
Synthesized, characterized, and tested different heterogeneous catalysts for Fischer Tropsch reaction and participated in operating and controlling chemical rigs
Undergraduate Student Researcher
Identified a list of pharmaceutical compounds present in the Lebanese water bodies
Software
.js-id-MISPR
Featured Publications
Publications
(2024).
ROSHAMBO: Open-source molecular alignment and 3D similarity scoring.
In ChemRxiv.
(2023).
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach.
In Patterns.
(2023).
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries.
In Nature Communications.
(2022).
MISPR: An open-source package for high-throughput multiscale molecular simulations.
In Scientific Reports.
(2022).
Elucidating the role of reactive nitrogen intermediates in hetero-cyclization during hydrothermal liquefaction of food waste.
In Green Chemistry.
(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
(2021).
Role of a multivalent ion–solvent interaction on restricted Mg2+ diffusion in dimethoxyethane electrolytes.
In The Journal of Physical Chemistry B.
(2020).
Effect of electrolyte cations on organic electrosynthesis: the case of adiponitrile electrochemical production.
In Journal of The Electrochemical Society.
Contact
- rasha.atwi@stonybrook.edu
- Boston, MA