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.
- May 2013–Dec 2020
- May 2013–Dec 2020
- Nov 2013–Dec 2020
Members of the Bernhardt group have collaborations with the following centres, individuals and institutions.
Centres and Institutions
Centre for Theoretical and Computational Molecular Science (CTCMS)
University of Queensland
ARC Centre of Excellence for Functional Nanomaterials
University of New South Wales
Australia
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
Europe
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
News
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AIBN Professor Debra Bernhardt awarded medal
5 December 2017 -
AIBN to roll out super computer
19 September 2014
