PhD in Computational Molecular Design for Materials

DTU Kemiteknik - 229; Kongens Lyngby; On-site; DKK 320,000 - 420,000; Full time

Job summary

DTU Chemical Engineering invites applications for a PhD student position focused on computational molecular design. You will develop multi‑scale modeling platforms and integrate machine learning to predict properties of MOFs, polymers and other materials relevant for sustainable energy technologies.

You will collaborate across groups at DTU, publish in top journals, and pursue PhD coursework while contributing to experimental/computational research integration.

Qualifications

• Strong background in chemical engineering, materials science or closely related field.
• Experience with molecular modeling, thermodynamics or related simulations.
• Proven ability to apply machine learning to materials design is desirable.

Responsibilities

• Develop and validate new molecular models at atomistic or coarse‑grained levels.
• Extend and implement simulation methods to improve efficiency and accuracy.
• Apply computational methods to study properties of advanced materials and polymers.
• Publish results in peer‑reviewed journals and present at conferences.
• Collaborate with experimental and computational groups within DTU.

Skills

Molecular thermodynamics

Molecular simulation

Machine learning

Programming

Education

Two-year master's degree or equivalent

Tools

GROMACS

LAMMPS

RASPA

Job description

DTU Chemical Engineering invites applications for a PhD student position focused on computational molecular design. You will develop multi‑scale modeling platforms and integrate machine learning to predict properties of MOFs, polymers and other materials relevant for sustainable energy technologies.

You will collaborate across groups at DTU, publish in top journals, and pursue PhD coursework while contributing to experimental/computational research integration.