Computational Chemistry Intern (Materials Modeling/Molecular Simulation)
Core
Supporting computational modeling and simulation of advanced electrolyte systems for next-generation battery chemistries using physics-based simulations and machine learning.
Role type
Computational Chemistry Intern (Materials Modeling/Molecular Simulation)
Builds
Production-relevant simulation workflows for the Molecular Universe (MU) platform
Domain
Battery materials discovery / Molecular dynamics / AI for Science
Deliverable
production ML models | research
Required skills
Molecular dynamics simulations (liquid-phase), GROMACS/LAMMPS/OPENMM, Python programming, HPC resource utilization, data analysis (RDF, diffusion coefficients), force field principles
Preferred skills
Electrolyte/ionic system expertise, force field development, workflow automation/orchestration
Technologies
GROMACS, LAMMPS, OPENMM, Python, HPC
Responsibilities
Perform molecular dynamics simulations for liquid-phase electrolyte systems, execute full MD workflow including job submission and monitoring, analyze simulation results (structural/dynamic/thermodynamic properties), build automated data-processing pipelines, convert outputs into reports and visualizations, collaborate on workflow robustness and scaling
Seniority
Intern, research-focused