Welcome to the Bernhardt group website!

Our group is part of the Australian Institute for Bioengineering and Nanotechnology (AIBN) at the University of Queensland.  We are based in a purpose-designed computational laboratory unit within the AIBN building. We are also part of the Centre for Theoretical and Computational Molecular Science (CTCMS).

We have diverse research programs focusing on applications of theoretical and molecular science into nanotechnology, environmental science and nonequilibrium systems. We utilize 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 focus of the research areas within the group in recent years include transport in nanopores, fluctuations in nanoscale systems, melting, solubility, separation of gases, lubrication, design of ionic liquids, design and assessment of materials for energy conversion and storage, carbon dioxide sequestration and catalysis, nanocomposite materials for mobile hydrogen storage applications; fluorescent proteins for cellular imaging; and fundamental quantum dynamical methodology development for application in combustion and atmospheric chemistry as well as condensed phase applications such as hydrogen transport in materials and proton chain transfer.

Our Research

Our group carried out a variety of research projects based on theory and computation as follows:
1. Development of Nanomaterials - Batteries and Catalysts
2. Simulation of Rheology and Lubrication 
3. Nonequilibrium systems
4. Flow in Nanoporous Media - Separation Science
5. Fluctuations in Nanoscale Systems
6. CO₂ Sequestration; Hydrogen Storage
7. Quantum Chemical Calculations
8. Theory and Algorithm Development

Further information on our research projects can be accessed via the Research page.

Our Publications

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

Our Location and Facilities 

We have an excellent computational laboratory within the Australian Institute for Bioengineering and Nanotechnology (AIBN). Our extensive in-house cluster computing facility provides a foundation for the computationally intensive research that we carry out.

The photos below illustrate the facilities we currently utilise at AIBN.

  AIBN Building

 Open Computing Area

  High Performance Computing (HPC) Machines