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Principle Investigator


Nav Nidhi Rajput

Google Scholar: N.N Rajput   IACS: N.N Rajput   LinkedIn: N.N Rajput   Github: navnidhirajput

Nidhi received her M.S. and Ph.D. degrees in Chemical Engineering at Louisiana State University specializing in molecular dynamics studies of ionic liquids (ILs) confined inside nanoporous materials for applications in electrochemistry. She worked as a postdoctoral research associate in the Energy Technologies Area Division at Lawrence Berkeley National Laboratory, California, where she worked on developing infrastructure for high-throughput computations for the Joint Center for Energy Storage (JCESR) and Electrolyte Genome, which is a coupled first-principle and classical molecular dynamics code-base for rapid understanding and design of optimal electrolytes. Her research group at Stony Brook University seeks to use materials informatics to understand and predict the properties of fluids and solid/fluid interfaces by gaining a fundamental understanding of synthesis-structure-property relationships.

Postdoctoral Fellow


Dr. Maxim Makeev

Dr. Makeev holds a Ph.D. degree in Theoretical Physics from the University of Notre Dame, Notre Dame, IN. His thesis work focused on theoretical description of dynamical evolution of ion-sputtered surfaces and phenomena arising in solid targets undergoing ion-bombardment. In the past, he has applied classical molecular dynamics simulations and density functional theory calculations to study various interface and surface phenomena. His current research interests encompass several areas including electronic properties of semiconductor materials and nanostructures, classical simulations and ab initio calculations of materials for battery applications, and development of computational methods and tools for high-throughput materials screening and machine learning-based characterization of materials.

PhD Students


Rasha Atwi

Twitter:   @atwi _rasha   GitHub:   rashatwi    LinkedIN:   Rasha_Atwi 

Rasha is a PhD candidate in the MolMD group at Stony Brook University. Her primary research
interests are at the interface of materials design and data science. She uses high-throughput
computing to study applications including the design of optimal materials for various battery
systems as well as electrochemical synthesis. Before that, she received her MS degree from
Northeastern University. She completed her BE in Chemical Engineering from the American
University of Beirut in 2016.



Matthew Bliss

Matthew Bliss received a BS in Chemical and Biomolecular Engineering from New York
University. While attending NYU, he worked on the design optimization of a biopharmaceutical
plant. He also developed a keen interest in sustainable energy production and storage
technologies. He started his PhD in 2018 at Tufts University and transferred to Stony Brook
University in 2020. His research interests include the design and selection of materials for energy
storage devices. When he is not working, he enjoys playing the violin, cooking, and playing
board games.



Jay Shukla

LinkedIN:   Jay_Shukla

Jay is a PhD student and a member of the MolMD group at Stony Brook University since January
2021. His research is focused on designing electrolytes for various electrochemical systems and
understanding how any change in the electrolyte will affect the system, through appropriate
Molecular Dynamics and DFT simulations. Before this, he was at Indian Institute of Technology,
Indore from 2016-2020 where he was an undergraduate student and completed his BTech in
Metallurgical Engineering and Materials Science.

Master's Student


Juntao Yao

Juntao graduated from Shanghai University for Science and Technology with a master degree in Condensed Matter Physics.
His previous research focused on point defect in solid by the approach of DFT calculations. For future research, he will focus on computational materials.

Undergraduate Students


Inayah B. Burton

LinkedIN:   inayah_burton

Inayah is a senior undergraduate student at SUNY Old Westbury and aparticipant in the Research Experience for Undergraduates (REU) inNanotechnology for the summer of 2021. She is a Psychology major at OldWestbury, and her principal interests involve human lifespan development,genomics, and learning new ways and platforms on which to conductresearch. The diversity in her prior research involves relationships betweenreligion and academic performance, potential predictors of schizophrenia,and contributing to the UCSC Pathways Project with genome annotationwithin the Drosophila species. When not researching she enjoys crocheting,comic books and gardening.