BSc. PhD (University of Newcastle), Chemistry
Group Leader, AIBN
+61 7 3346 3939

Debra Bernhardt (nee Searles) joined The University of Queensland as a Professor in 2012.  She has a joint appointment between the School of Chemistry & Molecular Biosciences (SCMB) and the Australian Institute for Bioengineering and Nanotechnology (AIBN) where she is a Senior Group Leader in computational molecular science. Previously Debra was at Griffith University, where she was the founding Director of the Queensland Micro- and Nanotechnology Centre.  She has held research appointments at the University of Basel in Switzerland, the Australian National University and The University of Queensland. Debra did her PhD in quantum chemistry at The University of Newcastle.

Brief Research Description: 
Materials chemistry application
Research Focus and Collaborations: 

Using theoretical and computational methods, Debra Bernhardt and her group aim to study new materials and fluids and to develop theories that can be applied to understand and predict the behaviour of these systems. This research involves use and development of classical simulation methods as well as quantum mechanical calculations. With her research group at AIBN, Debra’s studies will provide the know-how for understanding and developing improved devices, materials and fluids.


Current research projects include:

  1. Theory and simulation of nonequilibrium fluids;
  2. Transport in nanoporous materials;
  3. Fluids for lubrication and clean solvents;
  4. Fluctuation theorems for nanoscale systems;
  5. Advances nanomaterials for energy transport and conversion; catalysis and fuel cells; and
  6. Developing algorithms for advanced theoretical modelling methods.
Funded Projects: 

ARC Discovery Grant – Debra J. Bernhardt (CI), Qinghong Yuan (CI) $347,072 (2018-2020), “Improving nanostructured supercapacitors through computational insight”

Q-CAS Collaborative Science Fund – Debra J. Bernhardt, Lianzhou Wang and Dan Wang, $125,000 (2017-2019) “Better, cheaper rechargeable batteries”

ARC Discovery Grant – Debra J. Bernhardt, Chenghua Sun, Denis J. Evans and Stephen R. Williams “Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation”, $330,000 (2014-2018)

ARC Discovery Grant - Debra J. Bernhardt (CI), Denis Evans (CI) $960,000 (2014-2017) "Properties of nonequilibrium steady states"

ARC LIEF Grant – Lindsay Botten (CI, ANU) 14 other CIs including Debra J. Bernhardt, $3,000,000, (2016-2018)

ARC LIEF Grant - David A. Abramson, Xiaofang Zhou, Debra J. Bernhardt, $2,380,000 (2014-2015) "FlashLite: A High Performance Machine for Data Intensive Science"

ARC Discovery Grant – Debra J. Bernhardt (CI), Barbara Kirchner (PI) $360,000 (2011–2013) “Computational studies of melting and the solvation properties of ionic liquids”

ARC Discovery Grant – Debra J. Bernhardt (CI) and Denis J. Evans (CI) $420,000 (2011–2013) “Dissipation and relaxation in statistical mechanics”

ARC Linkage Project Grant – Xiangdong Yao, Lianzhou Wang, Huijun Zhao, Debra J Bernhardt,  Matthew S Dargusch, Liejin Guo, Youjun Lu $600,000  (2011–2013) “Solar-driven massive hydrogen production from biomass and biomass/coal mixtures by supercritical water gasification”

ARC LIEF Grant - Edith M Sevick, Vincent R Daria, Debra J Bernhardt, Denis J Evans, Hans A Bachor, $150,000 (2011) “Optically controlled containers for experiments in soft matter”

Qld State Govt, Research Partnerships Program– Sima Dimitrijev, Alan Iacopi and Debra J Bernhardt, $1,000,000 (2012-2015) “ A Silicon Carbide on Silicon Semiconductor Microfabrication Program at the Queensland Microtechnology Facility”,


CHEM3011 Advances in Physical Chemistry

Significant Professional Activities and Awards: 

Association of Molecular Modellers of Australasia Medal (2017)

Vice Chancellors’ Research Excellence Award for Research Leadership, Griffith University (2011)

Science, Environment, Engineering and Technology Pro Vice Chancellor Award for Research Leadership, Griffith University (2011)

Highly Commended, Research Scientists Category, Smart Women - Smart State Awards (2004)

Australian Journal of Chemistry award for Innovative Work in Physical Chemistry by a Younger Scientist (2004)

Fellow of the Royal Australian Chemical Institute (admitted 2001)

Member of the International Association of Mathematical Physics (1997 - present)

Member of the American Chemical Society (2006 – present)

Selected Publications: