PhD in Computational Discovery of Photoactive Molecules

DTU - Technical University of Denmark; Kongens Lyngby; On-site; DKK 357,000 - 469,000; Full time

Job summary

DTU Energy invites applications for a 3-year PhD scholarship focusing on quantum chemical methods and computational workflows to design molecules with unconventional photophysical behavior, for OLEDs, photovoltaics, bioimaging and photodynamic therapies.

You will develop workflows combining quantum-chemical tools, high-throughput screening, machine learning and evolutionary algorithms, with a start on 1 February 2027 for three years.

Qualifications

• Master’s degree in theoretical physics, theoretical chemistry, or related fields.
• Demonstrated experience with computational chemistry, particularly concerning excited state properties.
• Strong background in theoretical quantum chemistry.

Responsibilities

• Develop computational workflows to design novel molecular structures based on required photophysical properties.
• Utilize quantum chemistry-based predictive software and high-throughput screening with ML and evolutionary algorithms.

Skills

Computational chemistry

Quantum chemistry theory

Python programming

HPC experience

Education

Master’s degree in theoretical physics or theoretical chemistry

Two-year master’s degree (120 ECTS) or equivalent

Job description

DTU Energy invites applications for a 3-year PhD scholarship focusing on quantum chemical methods and computational workflows to design molecules with unconventional photophysical behavior, for OLEDs, photovoltaics, bioimaging and photodynamic therapies.

You will develop workflows combining quantum-chemical tools, high-throughput screening, machine learning and evolutionary algorithms, with a start on 1 February 2027 for three years.