PhD Student in Computational Molecular Design - DTU Chemical Engineering

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

PhD Student in Computational Molecular Design - DTU Chemical Engineering

Be the First to Apply

Job Description

If you are interested about establishing your career in an interdisciplinary area related to chemical engineering, novel materials design and advanced computational methodsand you are looking for the best possible foundation for fulfilling your dreams and ambitions, then you should consider this opportunity.

We invite you to apply for a PhD position on a newly established project at the Center of Energy Resources Engineering, DTU Chemical Engineering.

You will be involved in the development, parameterization and validation of new coarse-grained molecular models and the development and implementation of systematic molecular simulation methods for novel polymers, metal-organic frameworks (MOFs) and other advanced complex materials and composites that are promising for industrial sustainable technologies. Molecular simulation output will be used for the training of machine learning models and prediction of properties for materials not synthesized in the lab, yet. In parallel, you will be part of a project that brings together experimental and computational research groups from DTU Chemical Engineering and DTU Energy.

Responsibilities and qualifications

Your overall focus will be to contribute to the development of a powerful computational platform based on multi-scale methodologies for the design of novel materials to be used for various sustainable energy technologies, such as CO 2 capture, H 2 storage and others.You will work with other PhD students and post-docs with similar expertise and passion for Molecular Thermodynamics, Molecular Simulation, and/or Machine Learning. You will collaborate with researchers from other groups involved in the project. A successful candidate for this position should have strong knowledge of the fundamentals in Chemical Engineering, Materials Science or closely related discipline.

Your responsibilities will include:

• Development and validation of new molecular models at the atomistic or coarse-grained level,
• Development of new, and implementation and extension of existing simulation methodologies aiming to improve efficiency and accuracy,
• Use of these computational methods to study properties of various advanced materials,
• Dissemination of research achievements through peer-reviewed publications in top rated journals and highly prestigious international conferences,
• Successfully completion of PhD courses and pursue of teaching assistant work as part of the DTU PhD program,
• Supervision of BSc and MSc student projects.

We are looking for highly motivated and academically strong candidates who have:

• Proven research experience in molecular thermodynamics, molecular simulation and/or physics inspired-machine learning,
• Hands-on experience with one of the widely used molecular simulation platforms such as GROMACS, LAMMPS, RASPA, or similar,
• Ability to work and think independently while contributing to successful completion of collaborative research projects,
• Good written and oral communication skills in English.

You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.

Approval and Enrolment

The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please seeDTU's rules for the PhD education .

Assessment

The assessment of the applicants will be made by Professors Ioannis Economou, Xiaodong Liang, Georgios Kontogeorgis and possibly other members of CERE based on the application documents, alignment of the candidates with the qualifications mentioned above, and the impressions during the interview.

We offer

DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and appointment terms

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 3 years.

Starting date is 1 February 2027 (or close to this, according to mutual agreement). The position is a full-time position.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position.

The Center for Energy Resources Engineering at DTU pursues research excellence in applied thermodynamics and biothermodynamics, carbon capture utilization and storage, resources valorization, scientific computing and other related areas. It facilitates a safe and secure transition to sustainable energy. It contributes to engineering research education and supplies excellent engineers to our industrial partners and to society at large.

The Department of Chemical and Biochemical Engineeringat DTU is a leader in innovative teaching and research, built on core technical subjects and engineering scientific disciplines. Teaching and research cover separation processes, reaction engineering, dynamics and process regulation, process and facility planning, unit operations, heat transmission, fluid mechanics and applied thermodynamics. The Department enjoys very close relations with international partners, including a wide range of industrial companies.

DTU – For the benefit of society since 1829

DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.

Job Info

• Job Identification 7895
• Job Category Phd
• Posting Date 08/17/2026, 12:22 PM
• Apply Before 10/31/2026, 10:59 PM