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

Professor Bernhardt's research interests focus on the use of a range of theoretical and computational approaches to develop a fundamental understanding of the behaviour of matter, and application of these approaches to a wide range of problems including transport in nanopores, fluctuation phenomena, design of materials, gas separation, energy storage and conversion.

Professor Bernhardt is a Fellow of the Australian Academy of Science, a Fellow of the Royal Australian Chemical Institute and a Member of the European Academy of Sciences and Arts. She is Deputy Director (Research) at AIBN and Director of the AIBN Centre for Theoretical and Computational Molecular Science. Professor Bernhardt has held research appointments at the University of Basel, Switzerland; the Australian National University; and Griffith University, where she was founding director of the Queensland Micro- and Nanotechnology Centre. In 2011, while at Griffith University, Professor Bernhardt was awarded the Vice Chancellor’s Research Excellence Award for Research Leadership. She is the recipient of the 2004 Australian Journal of Chemistry Award for Innovative Work in Physical Chemistry by a Younger Scientist and the 2017 Association of Molecular Modellers of Australasia Medal. In 2019 she was awarded an ARC Australian Laureate Fellowship. 

Industry Engagement & Collaborations

Professor Bernhardt has recent international collaborations with researchers at Politecnico di Torino, Italy; The University of Sheffield, UK; University of Bonn, Germany; Jilin and Nanjin University, China; and Clark-Atlanta University, USA.  She also has a collaborative projects with researchers at the Air Force Research Laboratories at the Wright-Patterson Air Force Base in Dayton, NASA Langley Research Laboratories, National Institute of Aerospace in the US and Australian Coal Research Ltd.

Conference Organisation

Professor Bernhardt has been involved in organisation of many conferences and co-chaired Molecular Modelling 2014 at the Gold Coast Hinterland in 2014; Nonequilibrium Processes: the Last 40 years and the Future in Obergurgl, Austria in 2011and 1st Australian-Italian Workshop on Statistical Physics on the Gold Coast in 2006.


Professor Bernhardt has an Australian Laureate Fellowship that will commence in 2020, 2 current ARC Discovery Project Grants and is CI on and ARC LIEF grant. She has been part of ARC grants that have been ARC grants that have attracted more than $15 million since 1998. She also had research projects supported by AOARD over the past five years.

Key Publications

Professor Bernhardt publishes using her maiden name, Debra J Searles. 

Amir H. Farokh Niaei, Niaei, Tanveer Hussain, Marles Hankel and Debra J. Searles (Bernhardt), Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries, Journal of Power Sources, 343, 354-363 (2017).

Kuk Nam Han, Stefano Bernardi, Lianzhou Wang and Debra J. Searles (Bernhardt), Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations, The Journal of Physical Chemistry C, 121, 381-391 (2017).

Yuan Su, Debra J. Searles (Bernhardt) and Liguang Wang, Semiclathrate hydrates of methane+ tetraalkylammonium hydroxides, Fuel, 203, 618-626 (2017).

Denis J. Evans, Debra J. Searles (Bernhardt) and Stephen R. Williams, “Fundamentals of Classical Statistical Thermodynamics: Dissipation, Relaxation and Fluctuation Theorems”, ISBN: 978-3-527-41073-6, Wiley-VCH, Berlin, June, 2016, 224 pages.

Denis J. Evans, Stephen R. Williams, Debra J. Searles (Bernhardt) and Lamberto Rondoni, “On typicality in nonequilibrium steady states”, Journal of Statistical Physics, 164, 842-857 (2016)