PhD scholarship in Theoretical X-ray spectroscopy to unravel ultrafast electron relaxation pathways in functional molecules - DTU Chemistry

Molecular excited/ionized states are at the heart of photochemistry and play a pivotal role in material science. Understanding at the molecular level which states are initially populated by light irradiation and through which ultrafast electron relaxation pathways they evolve is a fundamental enabling step to decode molecular functionalities and to exploit such processes in technological applications. The project aims to define, implement, benchmark, and utilize the “best” theoretical framework to unravel ultrafast electron relaxation pathways in selected functional molecules.
The objective of the PhD project is the development and application of rigourous quantum chemical methods and simulation tools to predict and interpret the results of new time-resolved experiments investigating the relaxation mechanisms of functional molecules following electronic excitation and/or ionization. Experiments on selected functional molecules together with a number of experimental collaborators are an integral part of the project. Among the spectroscopic techniques of interest are steady-state and time-resolved x-ray absorption, x-ray photoelectron spectroscopy, x-ray emission, normal and resonant Auger-Meitner (AES/RAES) at different edges. Depending on the functional molecule under study, the goal is either to probe fundamental processes like internal conversion, intersystem crossing, symmetry breaking, electron transfer and photochemistry, or to demonstrate the applicability of new types of experiments to image the above mentioned photophysical/chemical processes, or both.

Responsibilities and qualifications
You are expected to work both on formal theory development, code implementation and applications. Dissemination of the results of the research in scientific articles and at conferences is an integral part of the PhD’s responsibilities.

The project will be carried out as a collaboration between DTU Chemistry (Prof. Sonia Coriani) and the Chemistry Department at TUM-The Technical University of Munich (Assoc. Prof. Sergey Bokarev) and is cofunded by an Alliance Ph.D. fellowship from DTU.

It is envisaged that you will be on secondment/external stay at TUM for at least 6 months.

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 in chemistry or physics, preferably with a focus on theoretical and computational chemistry.

A solid mathematical background and experience with quantum chemistry calculations, spectroscopy, programming in Fortran and/or C/C++ and/or Python are advantageous.

Most importantly, you should be highly motivated, be able to work independently and confident in both written and spoken English. You strive towards scientific excellence, are ambitious, hardworking, and want to do science at the highest international level. Open-minded knowledge sharing and constructive teamwork are also key to success.

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 see DTU's rules for the PhD education.

Assessment
The assessment of the candidates will be made by Prof Sonia Coriani (DTU), Prof. Klaus Braagaard Møller (DTU), and Assoc. Professor Sergey Bokarev (TUM).

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 March 1, 2025, or as soon as possible thereafter.

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 Professor Sonia Coriani ([email protected]) and Klaus Braagaard Møller ([email protected])

You can read more about DTU Chemistry at https://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. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU.

Application procedure
Your complete online application must be submitted no later than 16 December 2024 (23:59 Danish time).

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

• A letter motivating the application (cover letter)
• Curriculum vitae
• Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale
• List of publications (if any), including an online link to a copy of the master’s degree thesis
• List of names and contact information for references

You may apply prior to ob­tai­ning your master's degree but cannot begin before having received it.

Applications received after the deadline will not be considered.

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.

DTU Chemistry
DTU Chemistry is an internationally leading institute with research and teaching in the main areas of chemistry: physical (incl. theoretical and computational), biophysical, organic and inorganic chemistry. Academic excellence, innovation and entrepreneurship are core to the Department’s research activities and are drivers of academic and industrial collaborations, spin-outs, and high impact publications. The Department has a long-standing tradition of training PhD students and Postdoc fellows who move on to successful careers within academia and industry.

The department actively contributes to basic chemical research, where the aim is to further develop the methods and concepts of chemistry and to explain and uncover connections. The research has often strong relationships with neighbouring areas such as physics, nanotechnology, biochemistry, and takes place in close collaboration with industry and universities at home and abroad. Many research projects are also closely linked to applications in areas such as, e.g., energy, pharmaceuticals, catalysis and materials. The department has approx. 180 employees.

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

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