Summary
The Technical University of Denmark (DTU) is inviting applications for a 2-year Postdoctoral Researcher position focused on developing novel machine-learned approaches and theoretical frameworks for bond decompositions in chemical simulations. The goal of the project is to establish chemical bonds as core kernels in interpreting molecular simulations, inferring reaction mechanisms, deducing reaction rules, and enabling sophisticated rational molecular design protocols.
Key Information Overview
| Attribute | Details |
| Job Title | Postdoc in Bond Decompositions of Chemical Simulations |
| Designation / Job Category | Postdoctoral Researcher (VIP B) |
| Job ID | 7959 |
| Institution | Technical University of Denmark (DTU) |
| Location | Kemitorvet, 2800 Kgs. Lyngby, Denmark |
| Duration | 2 Years (Full-time) |
| Expected Start Date | February 1, 2027 (or by mutual agreement) |
| Application Deadline | September 25, 2026, 02:59 PM (Danish Time) |
Research Area
- Primary Field: Theoretical and Computational Chemistry / Chemical Physics
- Interdisciplinary Domains: Machine Learning in Chemistry, Molecular Dynamics & Quantum Chemical Simulations, Scientific Software Development, Applied Mathematics & Statistics
Job Description
As a Postdoctoral Researcher in the lab, your core responsibilities will include:
- Methodological & Theoretical Development: Formulating novel machine learning frameworks and theoretical tools to promote bonds as interpretable units in chemical simulations.
- Software Implementation: Translating algorithms and theories into high-performance, optimized computer code and scientific software packages.
- Large-Scale Applications: Applying developed methods to solve complex chemical problems, uncover reaction mechanisms, and design functional molecules.
- Mentorship & Collaboration: Assisting in the supervision and training of B.Sc., M.Sc., and Ph.D. students within the research group while collaborating across interdisciplinary teams.
Eligibility & Qualifications
- Education: A Ph.D. degree in Theoretical/Computational Chemistry, Physics, Computer Science, Machine Learning, Applied Mathematics, Statistics, or a closely related STEM discipline.
- Technical Skills:
- Strong background in computational chemistry/physics or data science and machine learning.
- Experience with scientific programming and simulation code implementation.
- Personal & Professional Attributes:
- Demonstrated ability to conduct independent research and collaborate effectively in a multidisciplinary team.
- Excellent written and oral communication skills in English.
How to Apply
Applications must be submitted electronically via the DTU online recruitment portal by clicking “Apply now” on the official job posting page.
All application documents must be submitted in English as a single PDF file, including:
- Cover Letter: A motivation letter outlining your research interests and fit for the position.
- Curriculum Vitae (CV): Detailed academic and professional background.
- Academic Transcripts & Diplomas: Copies of B.Sc., M.Sc., and Ph.D. diplomas with grading scale descriptions.
- List of Publications: Complete bibliography of published and preprint work.
- Research Sample: A recent first-author paper, preprint, or Ph.D. thesis draft, including a short summary paragraph highlighting your specific contributions.
- Letters of Recommendation: Contact details for referees (or reference letters forwarded directly).
Last Date to Apply
- Deadline: September 25, 2026, by 02:59 PM (14:59 Danish Time)
