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.





  • Transport in nanoporous systems

    ​Nanoporous solids are used as adsorbents in pollution control, desalination, industrial separations, storage of fluids and catalysis. Simulations can be used to assist in the design of better materials, and to understand the nature of the adsorption and transport processes.

  • Theory and simulation studies of nonequilibrium systems

    Systems that are flowing, conducting ions or electrcity, growing or changing with time are nonequilibrium systems. In fact, all real systems are out of equilbrium to some degree. Despite this, there is much to be learnt about how such systems behave at the molecular level.

  • Reactions and assembly under flow

    Chemical and physical reactions are usually carried out under conditions where there is a field, temperature or density gradient, flow or a continual change in conditions. In contrast, theoretical predictions often assume idealised conditions.

  • Computational studies towards new energy storage systems

    There is a global transition to new energy storage and conversion as the environmental impact of current technologies become evident.