3 ab-initio positions in Denmark

PhD scholarship: Computational Prediction of Nuclear Fission Products Behavior in a Molten Salt Reactor – DTU Chemistry

matrix of MSRs. We will benchmark the framework against experimental data. Our approach consists in coupling ab-initio quantum and classical molecular dynamics (MD) modelling techniques with x-ray

Postdoc in modeling of polaronic and ionic diffusion in battery cathode materials

Functional Theory (DFT) methods with related techniques, such as constraint-DFT (cDFT), ab initio molecular dynamics (AIMD), and Time-dependent DFT (TD-DFT), the candidate will study charge transfer mechanisms

Postdoc in modeling of polaronic and ionic diffusion in battery cathode materials - DTU Energy

transfer mechanisms at battery interfaces. By combining Density Functional Theory (DFT) methods with related techniques, such as constraint-DFT (cDFT), ab initio molecular dynamics (AIMD), and Time-dependent