Senior Computational Materials Scientist
SESPosted April 21, 2025
Woburn, Massachusetts
$150k - $250k
Full Time
Job Description
A Senior Computational Materials Scientist will develop and run large-scale molecular simulations, refine interatomic potentials, and create tools for battery materials discovery, collaborating across interdisciplinary teams to advance AI-driven materials research.
Responsibilities
- •Design and execute large-scale quantum chemistry and molecular dynamics simulations.
- •Develop and refine interatomic potentials and force fields for electrolyte systems.
- •Create and improve tools for investigating SEI formation, including chemical reaction networks and atomistic simulations.
- •Contribute to property calculation workflows for quantum descriptors, thermodynamics, and kinetics.
- •Automate high-throughput simulations using Python, HPC schedulers, and distributed computing platforms.
- •Integrate new simulation capabilities into the Molecular Universe platform via APIs or Python packages.
Requirements
- •PhD in Materials Science, Chemistry, Chemical Engineering, Physics, or related field.
- •5 years of post-PhD experience in computational chemistry, materials, academic or industry.
- •Hands-on expertise with molecular simulation tools such as GROMACS, LAMMPS, Gaussian, VASP, Quantum Espresso, ADF, GPU4PySCF, or equivalent.
- •Strong coding skills in Python, including scientific stack NumPy, ASE, PySCF, etc., and experience with developing research-grade code.
- •Familiarity with high-throughput computation and large-scale data analysis on HPC or GPU clusters.
- •Ability to design and run large-scale quantum chemistry and molecular dynamics simulations, e.g., GPU4PySCF, GROMACS, LAMMPS, Gaussian.
- •Experience in developing or refining interatomic potentials and force fields tailored to electrolyte systems.
- •Ability to develop, implement, and refine tooling to investigate SEI formation, including chemical reaction network pipelines and atomistic simulations.
- •Experience contributing to property calculation workflows for quantum descriptors such as HOMO, LUMO, ESP, thermodynamics, and kinetics.
- •Ability to automate high-throughput simulations with Python, HPC schedulers (e.g., SLURM), and distributed computing.
- •Experience integrating new simulation capabilities into platforms via APIs or modular Python packages.
Benefits
- •Base pay range between 150,000 and 250,000
- •Company paid Health and Dental insurance
- •Ability to add dependents to insurance
- •Global travel insurance for business travel
- •Company sponsored retirement plan with 100% vesting and up to 5% match
- •Life and AD&D Insurance
- •Employee Assistance Program
- •Six paid holidays and one floating holiday per quarter (4 per year)
- •10 accrued vacation days per year, increasing with tenure
- •Bonus
- •Equity, based on position and eligibility
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