PhD in Computational Molecular Design for Materials

DTU - Technical University of Denmark; Kongens Lyngby; On-site; DKK 420,000 - 540,000; Full time

Job summary

DTU Chemical Engineering at the Center for Energy Resources Engineering invites applications for a PhD position focusing on developing a computational platform for multiscale design of novel materials for sustainable energy technologies. You will work with DTU researchers on coarse‑grained models, MOFs, and polymers and contribute to ML‑assisted property predictions.

The successful candidate will collaborate with experimental and computational groups, publish in top journals, and pursue DTU PhD

Qualifications

• Master's or equivalent in Chemical Engineering, Materials Science or closely related discipline.
• Strong programming skills and ability to work with computational modeling.
• Experience with molecular thermodynamics, molecular simulation and ML-inspired approaches.
• Hands-on experience with GROMACS, LAMMPS, RASPA or similar tools.
• Ability to work independently and contribute to collaborative research projects.
• Good written and oral communication skills in English.

Responsibilities

• Development and validation of new molecular models at the atomistic or coarse-grained level.
• Development of new, and extension of existing simulation methodologies to improve efficiency and accuracy.
• Use of computational methods to study properties of advanced materials such as MOFs and polymers.
• Dissemination of research through peer‑reviewed publications and conferences.
• Completion of PhD courses and participation in teaching assistant duties as part of the DTU PhD program.
• Supervision of BSc and MSc student projects.

Skills

Strong programming skills

Molecular thermodynamics

Molecular simulation

Machine learning

Education

Two-year master's degree (120 ECTS) or equivalent

Tools

GROMACS

LAMMPS

RASPA

Job description

DTU Chemical Engineering at the Center for Energy Resources Engineering invites applications for a PhD position focusing on developing a computational platform for multiscale design of novel materials for sustainable energy technologies. You will work with DTU researchers on coarse‑grained models, MOFs, and polymers and contribute to ML‑assisted property predictions.

The successful candidate will collaborate with experimental and computational groups, publish in top journals, and pursue DTU PhD