Computational Chemistry Intern (Materials Modeling/Molecular Simulation)

SES

Location not specified

Internship

Posted March 19, 2026

Energy Storage

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Job Description

SES AI is seeking a Computational Chemistry Interns to join the Molecular Universe team and support computational modeling and simulation of advanced electrolyte systems.

Key Responsibilities

Contribute to the SES Molecular Universe project by supporting computational chemistry modeling and simulation of advanced electrolyte systems
Independently or collaboratively perform molecular dynamics simulations for liquid-phase systems, especially electrolytes, including system construction, initial structure generation, and simulation parameter setup
Execute the full MD workflow, including job submission, HPC resource utilization, run monitoring, troubleshooting, and issue resolution
Analyze simulation results in depth, including but not limited to:
Structural properties such as radial distribution functions (RDF), coordination numbers, and solvation structures
Dynamic properties such as diffusion coefficients and ion transport behavior
Thermodynamic and statistical property extraction
Build and improve automated data-processing pipelines to enhance simulation efficiency, reproducibility, and scalability
Convert simulation outputs into clear reports, visualizations, and presentations that support scientific and engineering decision-making
Collaborate with internal teams to improve workflow robustness and reproducibility across simulation pipelines
Support the scaling and engineering of molecular simulation workflows within the MU platform

Requirements

Contribute to force field development, optimization, and validation for electrolyte or ion-containing systems
Explore higher-accuracy or higher-efficiency simulation methodologies
Participate in the engineering and platformization of simulation workflows, including workflow automation, orchestration, and task scheduling
PhD (or PhD candidate) in Computational Chemistry, Materials Science, Chemical Engineering, Physical Chemistry, or a related field
Hands-on experience with molecular dynamics simulations, particularly for liquid-phase systems
Familiarity with common simulation tools such as GROMACS, LAMMPS, OPENMM, or similar packages
Experience with electrolyte systems, ionic systems, battery-related simulations, or sodium-ion systems is strongly preferred
Understanding of molecular force fields, including basic principles of force field development and parameterization; direct experience is preferred
Programming skills in Python or similar languages for data analysis, workflow automation, and simulation pipeline development
Strong problem-solving skills and the ability to diagnose simulation instability, convergence issues, and physical inconsistencies
Excellent communication skills, with the ability to clearly present technical findings to both technical and non-technical audiences
Ability to work effectively in a collaborative, international research environment
Professional English proficiency is required
For positions based in Korea, Japan, and Mainland China, candidates must speak English fluently and be able to conduct professional work in English, including technical discussions, documentation, and presentations

Benefits & Perks

Work on real, high-impact problems in next-generation battery materials discovery
Contribute to production-relevant simulation workflows rather than isolated academic projects
Gain exposure to the intersection of molecular simulation, automation, AI for Science, and materials innovation
Collaborate with a global team across simulation, machine learning, and experimental validation