Nav Rajput
Assistant Professor at Stony Brook University
Town of Brookhaven, New York, United States
Summary
👤
Senior🎓
Top SchoolNav Rajput is an Assistant Professor and computational scientist with 12 years of experience building scalable research tools and applying machine learning to materials and electrochemical discovery. He bridges academia and open-source engineering, contributing to widely used projects like pymatgen by extending NWChem I/O and adding solvation/ESP capabilities that support quantum-chemistry workflows. His background spans high-throughput QM and MD screening for battery electrolytes at Lawrence Berkeley Lab to molecular dynamics of ionic liquids during his PhD, giving him deep domain expertise in atomistic simulation and data-driven materials design. Based in Brookhaven, NY, he combines rigorous chemical engineering training with practical software development, routinely shipping tested back-end features that accelerate reproducible computational research.
12 years of coding experience
7 years of employment as a software developer
Doctor of Philosophy (PhD), Chemical Engineering, 3.625, Doctor of Philosophy (PhD), Chemical Engineering, 3.625 at Louisiana State University and Agricultural and Mechanical CollegeMaster of Science, Chemical Engineering, Master of Science, Chemical Engineering at Louisiana State University (LSU)Ph.D, Chemical Engineering, Ph.D, Chemical Engineering at Louisiana State UniversityBachelor of Chemical Engineering, Chemical Engineering, Bachelor of Chemical Engineering, Chemical Engineering at Bharati Vidyapeeth College of Engineering
English, Hindi
Github Skills (8)
material-design10
nwb10
pymatgen10
material310
science10
python10
material-components10
materials-informatics9
Programming languages (1)
Github contributions (5)
materialsproject/pymatgen
Aug 2013 - Sep 2013
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:17 commits, 1 issue in 28 days
Contributions summary:Nav primarily contributed to the `pymatgen` library by adding and modifying functionality related to the `nwchemio` module, which interfaces with the NWChem quantum chemistry software. Their work focused on implementing features such as COSMO solvation calculations and ESP tasks, enhancing the capabilities of the library in the domain of computational materials science. They also made contributions related to testing and bug fixes within the `nwchemio` module, ensuring code quality and reliability.
moleculespythonscienceelectronic-structurepowers
materialsproject/rubicon
Aug 2013 - Jun 2016
Contributions:310 commits in 2 years 10 months
genomepipelinenextflowbioinformaticselectrolyte
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