Prof. Damien Thompson

“Led by Prof. Damien Thompson, we model advanced materials for applications in health and electronics and design novel architectures and assemblies based on the directed self-assembly of nanoscale building blocks (molecules, monolayers nanoparticles, and proteins) in collaboration with leading experimental and industry partners in European Union, Science Foundation Ireland and Enterprise Ireland funded projects. Atomic-resolution modelling of assemblies containing up to a few million atoms is performed using high performance computing facilities at the Bernal Institute UL, the Irish Centre for High End Computing and supercomputing centres (ICHEC) throughout mainland Europe. We use modelling techniques including molecular and periodic density functional theory, replica exchange, metadynamics, and steered molecular dynamics to compute properties such as binding free energies, diffusion coefficients, and electron transport, and use more coarse-grained models where necessary to approximate larger length (micron+) and time (millisecond+) scales.”