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

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.

UQ researchers on the Stemformatics project (Stem Cells Australia) are also part of the Bernhardt Group.

The Group operates in an excellent computational laboratory within AIBN, and the in-house cluster computing as well as access to UQ and national computation facility provides a foundation for the 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 transport in nanopores, fluctuations in nanoscale systems, melting, solubility, separation of gases, lubrication, design and assessment of materials for energy conversion and storage, carbon dioxide sequestration and catalysis, nanocomposite materials; 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 materials for hydrogen transport.

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





Members of the Bernhardt group have collaborations with the following centres, individuals and institutions. 


University of Queensland
Professor Suresh Bhatia 
Professor Lianzhou Wang 
Dr Liguang Wang 
Professor Andrew Whittaker 
Professor Alan Mark
Professor Michael Yu
Professor Michael Monteiro

Australian National University
Professor Denis Evans
Dr Stephen Williams
Professor Edith Sevick

Griffith University
Dr Owen Jepps

Queensland University of Technology
Dr Ting Liao

RMIT University
Professor Peter Daivis

Swinburne University of Technology
Professor Billy Todd
Dr Federico Frascoli
Dr Chenghua Sun

Monash University
Professor Ravi Jagadeeshan

University of Wollongong
Professor Shi Xue Dou

University of Adelaide
Dr Yan Jiao


Universitat Bonn
Professor Barbara Kirchner

Ulm University
Professor Dr Axel Groß
Dr Tanglaw Roman
Politecnico di Torino
Professor Lamberto Rondoni

Instituto de Fisica Fundamental, Madrid
Professor Tomas Gonzalez-Lezana

United Kingdom

University of Bristol
Emeritus Professor Gabriel Balint-Kurti

University of Manchester
Emeritus Professor Jonathan Connor

University of Sheffield
Dr Karl Travis


United States

Argonne National Laboratory
Professor Stephen Gray

National Institute of Aerospace/NASA
Dr Cheol Park
Vesselin Yamakov

University of Southern Mississippi
Dr Jeffrey Wiggins

US Airforce Research Laboratories/University of Dayton
Dr Rajiv Berry