PhD scholarship in computational discovery of unconventional photoactive molecules - DTU Energy

We invite applications for a 3-year PhD scholarship at DTU Energy. The project will combine state-of-the-art quantum chemical methods and advanced computational workflows with the aim of designing molecules that display unconventional photophysical behavior such as singlet-triplet gap degeneracy and inversion.

Molecular design will focus on candidate molecules for which these unconventional properties can be translated into practical advantages in the fields of OLED development, photovoltaics, bioimaging and photodynamic therapies. Responsibilities and qualifications You will contribute to the development of computational workflows able to design novel molecular structures based on required photophysical properties.

On one side, the workflow will rely on quantum chemistry-based predictive software able to capture the desired photophysical properties. On the other side, search in chemical space will take advantage of high throughput screening, machine learning and evolutionary algorithms. To be successful in this position you must have:

• - A master’s degree in theoretical physics, theoretical chemistry, or related fields.
• - Demonstrated experience with computational chemistry, particularly concerning the modeling of excited state properties.
• - A strong background in theoretical quantum chemistry.
• - Working knowledge of the python programming language1 …