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

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 (soco@kemi.dtu.dk) and Klaus Braagaard Møller (kbmo@kemi.dtu.dk) 

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