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

Danmarks Tekniske Universitet; Ørsted; On-site; DKK 320,000 - 420,000; Full time

Job summary

DTU Energy invites applications for a 3-year PhD scholarship in advanced computational chemistry and quantum chemistry designed to discover molecules with unconventional photophysical properties. The project combines state-of-the-art methods and workflows to translate these properties into OLED, photovoltaics, bioimaging and photodynamic therapies.

The successful candidate will develop computational workflows, apply quantum chemistry tools, and employ high-throughput screening, machine learning,

Qualifications

• Master’s degree in theoretical physics, theoretical chemistry, or related fields.
• Experience with computational chemistry, particularly modeling excited state properties.
• Strong background in theoretical quantum chemistry.
• Working knowledge of the Python programming language.
• Experience using HPC platforms.
• Two-year Master’s degree (120 ECTS) or equivalent.

Responsibilities

• Develop computational workflows to design novel molecular structures based on required photophysical properties.
• Use quantum chemistry-based predictive software to capture the desired photophysical properties.
• Search chemical space using high-throughput screening, machine learning and evolutionary algorithms.

Skills

Python

HPC

Theoretical physics

Theoretical chemistry

Computational chemistry

Machine learning

Excited state properties

Education

Master’s degree in theoretical physics/theoretical chemistry

Tools

Python

HPC platforms

Job description

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 language.
• Experience using HPC platforms.

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.

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 applicants will be made by Prof. Piotr de Silva and Prof. Juan Maria García Lastra.

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. Please see DTU’s salary structure for scientific staff: www.inside.dtu.dk/en/human-resources/during-employment/salary/salary-structures

The period of employment is 3 years.

The employment is expected to start 1 February 2027 (or according to mutual agreement).

You can read more about career paths at DTU here.

Further information

Further information may be obtained from Prof. Piotr de Silva ([e-mail]).

You can read more about DTU Energy at www.energy.dtu.dk

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.

The Department of Energy Conversion and Storage (DTU Energy)

focuses on research and development of functional materials, components, and systems for sustainable energy technologies. The technologies include fuel cells, electrolysis, power-to-x, batteries, and carbon capture. The research is based on strong competences on electrochemistry, atomic scale and multi-physics modelling, autonomous materials discovery, materials processing, and structural analyses. We also focus on educating engineering students at all levels, ranging from BSc, MSc, PhD to lifelong learning students. We have about 300 dedicated employees. Read more about us at www.energy.dtu.dk.

DTU - For the benefit of society since 1829

DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.

Location

Kgs. Lyngby, Denmark

Apply Before

2026-09-22T21:59:00+00:00