Theoretical and computational molecular science: nonequilibrium systems, fluids, and materials

The Bernhardt Group, led by Senior Group Leader Professor Debra Bernhardt, engages in research programs focussing on development of theory and computational methods for study of molecular systems as well as their application in the fields of nanotechnology, environmental science and nonequilibrium systems. The Group utilises quantum electronic structure methods, classical and quantum molecular dynamics, statistical mechanics and dynamics systems theory to characterise photophysical, kinetic, transport, material and catalytic properties of complex systems in targeted application areas.

The Group operates in an excellent computational laboratory within AIBN, accessing UQ and national computation facilities to provide a foundation for the compute-intensive research that the Group carries out.

The Bernhardt Group is one of the core groups in the Centre for Theoretical and Computational Molecular Science (CTCMS), of which Professor Debra Bernhardt is the Director.

Professor Bernhardt has a joint appointment with SCMB.

Research Highlights

The Bernhardt group has recently published work on the theory of nonequilibrium systems, transport in nanopores, fluctuations in nanoscale systems, nanocomposite materials and the design and assessment of materials for energy conversion and storage and catalysis.

Further information on our research output and publications can be found on UQ eSpace.