Postdoc in Bond Decompositions of Chemical Simulations - DTU Chemistry

Danmarks Tekniske Universitet; Ørsted; On-site; DKK 402,000 - 536,000; Full time

Job summary

DTU Chemistry at the Technical University of Denmark (DTU) invites applications for a 2-year postdoctoral position focused on developing machine-learned approaches to interpret chemical simulations and promote bonds as kernels in the interpretation of chemical processes.

The successful candidate will develop novel theory and software, implement methods in optimized codes, and apply them to chemical problems in a collaborative, international environment at DTU in the greater Copenhagen area.

Qualifications

• PhD required or equivalent.
• Strong background in theoretical and computational chemistry or physics.
• Encouraged background in statistics, machine learning, computer science, or mathematics.
• Proven programming skills, especially ML applied within chemical/physical sciences.

Responsibilities

• Engage in theoretical and practical methodological developments.
• Implement methods within optimized computer codes.
• Apply methods to chemical problems through large-scale applications.
• Collaborate within a strong, interdisciplinary team at DTU Chemistry.

Skills

Theoretical Chemistry

Computational Physics

Machine Learning

Programming

Statistics

Education

PhD degree

Tools

Python

C++

Matlab

Job description

These days, the inner workings of molecules and materials can be probed and modelled by advanced simulation tools on modern computer architectures. However, the routine applications of the overwhelming majority of all such tools in existence today yield properties that fail to map to bonds, the entities of main interest to most of synthetic chemistry.

To that end, BONDS – a new long-term project funded by the Novo Nordisk Foundation and led by Assoc. Prof. Janus Juul Eriksen @ DTU Chemistry – revolves around the development of new decompositions of molecular properties into local contributions that can provide key insight into the role of individual functional groups and the bonds that link these. The BONDS project has as its ambition to develop novel, interpretative computational tools capable of providing answers to some of today’s most pressing grand challenges in the domains of chemistry and life sciences at large.

We are offering a 2y-postdoc position for a talented, motivated, and ambitious candidate to help develop these new manners by which to promote bonds as kernels in the interpretation of chemical simulations. For this purpose, novel theory and simulation software will need to be developed, and this specific call for a postdoctoral scholar is concerned with the development of novel machine-learned approaches to this general problem in chemistry. The ideal candidate for the position is a driven early-career scientist with a deep and genuine interest in seeking to better influence and complement chemical synthesis by inferring mechanistic details, reaction rules, and help establish more sophisticated rational design protocols. Ultimately, the BONDS project has the potential to allow for furthering our current understanding of fundamental processes and transformations in chemistry with broad implications on both industrial practices and society as we know it. You will play a pivotal part in achieving this exciting and challenging goal, working in a strong, collaborative team.

Responsibilities and qualifications

As a postdoc in our lab, you will be involved in both theoretical and practical methodological developments, in accordance with the research areas described above, the implementation of these within optimized computer codes, but also large-scale applications of the resulting methods to various chemical problems of interest. Candidates with a strong background in theoretical and computational chemistry or physics will be preferred, but candidates with a solid background in statistics, machine learning, computer science, and/or mathematics are also encouraged to apply. Proven programming skills are highly desirable – again with an emphasis on machine learning applied within the broader chemical and physical sciences – as is a clear motivation to conduct theoretical work at the forefront of contemporary electronic-structure theory in a thriving and scientifically excellent academic environment @ DTU Chemistry in the greater Copenhagen area.

The ideal candidate should be able to work both independently and as part of a collaborative team, assist in the training of B.Sc., M.Sc. and PhD students in the lab, and be confident in both written as well as spoken English. In addition, the applicant should be socially intelligent, open to collaboration, creative, ambitious, and both scientifically mature and excellent.

As a formal qualification, you must hold a PhD degree (or equivalent).

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 terms of employment

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. In addition, supplements can be negotiated in accordance with DTU’s salary structure for scientific staff: www.inside.dtu.dk/en/human-resources/during-employment/salary/salary-structures.

The period of employment is for 2 years. Starting date is 01 February 2027 (or according to mutual agreement). The position is a full-time position.

You can read more about career paths at DTU here.

Further information

Further information may be obtained from Associate Prof. Janus Juul Eriksen ([e-mail]) or the Head of Section, Prof. Kristoffer Almdal ([e-mail]).

You can read more about DTU Chemistry at www.kemi.dtu.dk/english.

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

All interested candidates – irrespective of age, gender, race, disability, religion, or ethnic background – are encouraged to apply. In our lab, we strive to attract and develop a heterogeneous group of talented people through scientific excellence, attentive teaching, as well as careful and supporting mentoring, all with an appreciation of diversity, equity, and inclusion at its core.

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.

Location

Kgs. Lyngby, Denmark