Mohammad Mostafanejad
Software Scientist at The Molecular Sciences Software institute
Blacksburg, Virginia, United States
Summary
👤
Senior🎓
Top SchoolMohammad Mostafanejad is a lead software scientist specializing in HPC, AI, and ML for computational molecular science, bringing eight years of multidisciplinary research experience that bridges physical chemistry, applied mathematics, and data science. Based at Virginia Tech and the Molecular Sciences Software Institute, he builds scalable scientific software and tooling that accelerates molecular simulation and machine-learning workflows. A PhD-trained physical chemist with additional degrees in theoretical quantum chemistry and nanotechnology, he pairs deep domain knowledge with practical high-performance computing expertise. Mohammad is also a certified instructor and university ambassador for NVIDIA, Intel, Oracle Academy, and Wolfram, and serves as a consultant and active NSF and journal reviewer—roles that reflect his commitment to community training and research reproducibility. Notably, he combines hands-on code development with curriculum delivery, helping translate cutting-edge algorithms into teachable, production-ready software.
9 years of coding experience
Doctor of Philosophy - PhD, Physical Chemistry, Doctor of Philosophy - PhD, Physical Chemistry at Florida State UniversityAustralian National UniversityMaster of Science - MS, Nanotechnology and Nanochemistry, Master of Science - MS, Nanotechnology and Nanochemistry at University of TehranBachelor of Science - BS, Chemistry, Bachelor of Science - BS, Chemistry at Guilan University
Github Skills (64)
cuda-toolkit10
quantum-chemistry10
density-functional-theory10
zenodo10
orbital10
ab-initio9
pytest9
python9
computational-chemistry9
gpu-programming9
physics9
chemistry9
cpp8
computational-materials-science8
cookiecutter8
Programming languages (12)
Github contributions (5)
MolSSI/zenopy
May 2022 - Feb 2023
An open-source Python library for Zenodo REST API
Contributions:143 commits, 13 PRs, 57 pushes in 9 months
pythonrestrest-apidatadataengineering
MolSSI-Education/gpu_programming_intermediate
Mar 2021 - Jun 2024
Contributions:4 PRs, 2 pushes, 1 branch in 3 years 3 months
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