PhD in Computational Molecular Design for Sustainable Materials

DTU Wind; Kongens Lyngby; On-site; DKK 320,000 - 360,000; Full time

Job summary

DTU Chemical Engineering in Denmark invites applications for a PhD Student in Computational Molecular Design within the Center for Energy Resources Engineering. The project focuses on developing computational platforms for design of novel materials for sustainable energy technologies.

The position emphasizes multi-scale molecular modeling, machine learning, and collaboration across DTU groups. Candidates should hold a two-year master's degree and have hands-on experience with major MD packages.

Qualifications

• Proven research experience in molecular thermodynamics, molecular simulation and/or physics-inspired-machine learning.
• Hands-on experience with molecular simulation platforms such as GROMACS, LAMMPS, RASPA, or similar.
• Good written and oral communication skills in English.

Responsibilities

• Develop and validate molecular models at atomistic or coarse-grained level.
• Develop and extend simulation methodologies to improve efficiency and accuracy.
• Use computational methods to study properties of advanced materials.
• Publish research findings in peer-reviewed journals and conferences.
• Complete PhD courses and contribute as teaching assistant in the DTU PhD program.
• Supervise BSc and MSc student projects.

Skills

Molecular thermodynamics

Molecular simulation

Machine learning

Education

Two-year master's degree (120 ECTS)

Tools

GROMACS

LAMMPS

RASPA

Job description

DTU Chemical Engineering in Denmark invites applications for a PhD Student in Computational Molecular Design within the Center for Energy Resources Engineering. The project focuses on developing computational platforms for design of novel materials for sustainable energy technologies.

The position emphasizes multi-scale molecular modeling, machine learning, and collaboration across DTU groups. Candidates should hold a two-year master's degree and have hands-on experience with major MD packages.