Computational Chemistry Intern – Materials Modeling, Molecular Simulation

This is a fully remote position, open to applicants in China.

📋 Description

• Assist with computational chemistry modeling and simulations of advanced electrolyte systems for the SES Molecular Universe initiative.

• Conduct molecular dynamics simulations for liquid-phase systems, encompassing system construction, initial structure generation, and setup of simulation parameters.

• Implement the complete MD workflow, which includes job submission, utilizing HPC resources, monitoring runs, troubleshooting, and resolving issues.

• Evaluate structural properties such as radial distribution functions, coordination numbers, and solvation structures.

• Assess dynamic properties like diffusion coefficients and ion transport behavior.

• Extract thermodynamic and statistical properties from simulations.

• Develop and enhance automated data-processing pipelines to improve simulation efficiency, reproducibility, and scalability.

• Transform simulation outputs into reports, visualizations, and presentations that aid in scientific and engineering decision-making.

• Collaborate with internal teams to enhance workflow robustness and reproducibility throughout simulation pipelines.

• Aid in scaling and engineering molecular simulation workflows within the Molecular Universe platform.

• Potentially engage in the development, optimization, and validation of force fields.

• Investigate higher-accuracy or higher-efficiency simulation methodologies.

• Participate in the automation of workflows, orchestration, and task scheduling.

• Collaborate with teams across the globe.

⛳️ Requirements

• PhD (or PhD candidate) in Computational Chemistry, Materials Science, Chemical Engineering, Physical Chemistry, or a related discipline.

• Practical experience with molecular dynamics simulations, particularly concerning liquid-phase systems.

• Familiarity with common simulation tools such as GROMACS, LAMMPS, OPENMM, or similar software packages.

• Strong preference for experience with electrolyte systems, ionic systems, battery-related simulations, or sodium-ion systems.

• Understanding of molecular force fields, including the fundamental principles of force field development and parameterization; direct experience is preferable.

• Proficiency in programming languages like Python for data analysis, workflow automation, and simulation pipeline development.

• Strong problem-solving abilities and capacity to diagnose simulation instability, convergence issues, and physical inconsistencies.

• Excellent communication skills, capable of clearly conveying technical findings to both technical and non-technical audiences.

• Ability to work effectively in a collaborative, international research setting.

• Proficiency in professional English is mandatory.

• For roles based in Korea, Japan, and Mainland China, candidates must be fluent in English and capable of conducting professional work in English, including technical discussions, documentation, and presentations.

🏝️ Benefits

• Engage in significant, high-impact challenges related to the discovery of next-generation battery materials.

• Contribute to production-relevant simulation workflows instead of isolated academic projects.

• Gain exposure to the convergence of molecular simulation, automation, AI for Science, and materials innovation.

• Collaborate with a global team focused on simulation, machine learning, and experimental validation.

• Receive training and mentorship from a computational scientist.