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 and Fellow of the Royal Australian Chemical Institute. She leads the theoretical and computational molecular science research in the AIBN. Professor Bernhardt has held research appointments at the University of Basel, Switzerland; the Australian National University; and Griffith University, where she was the founding director of the Queensland Micro- and Nanotechnology Centre. While at Griffith University in 2011, 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 collaborated with researchers at many institutions including Politecnico di Torino, Italy; The University of Sheffield, UK; University of Bonn, Germany; Jilin and Nanjin University, China; and Clark-Atlanta University, USA.  She has had collaborative research 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 Chinese Academy of Science.  Professor Bernhardt currently has a collaborative project with researchers at NIMS and the University of Tokyo funded by the Foundation for Australia-Japan Studies (FAJS).

Conference Organisation

Professor Bernhardt is the Chair of the RACI National Congress that will be held in Brisbane in 2022 (  She has been involved in organisation of many other conferences,  and was co-chair of Molecular Modelling 2014 at the Gold Coast Hinterland in 2014 with Alan Mark; Nonequilibrium Processes: the Last 40 years and the Future in Obergurgl, Austria in 2011 with Lamberto Rondoni and Harold Posch, and 1st Australian-Italian Workshop on Statistical Physics on the Gold Coast in 2006 with Lamberto Rondoni.


rofessor Bernhardt has an Australian Laureate Fellowship that commenced in 2020, an ARC Discovery Project Grant and is CI on an ARC LIEF grant. She has been part of ARC grants that have attracted more than $15 million since 1998. She also had research projects supported by AOARD, Q-CAS and FAJS over the past five years.

Key Publications

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

Denis J. Evans and Debra J. Searles (Bernhardt)The fluctuation theorem, Advances in Physics, 51, 1529-1585 (2002)

EM Sevick, R Prabhakar, SR Williams and Debra J. Searles (Bernhardt)Fluctuation theorems, Annual Reviews of Physical Chemistry, 59, 603-633 (2008)

Chenghua Sun and Debra J. Searles, Lithium storage on graphdiyne predicted by DFT calculations, The Journal of Physical Chemistry C, 116, 26222-26226 (2012)

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.

Michelle A. Hunter, J. M. T. A. Fischer, Qinghong Yuan, Marlies Hankel, Debra J. Searles (Bernhardt)Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction, ACS Catalysis, 9, 7660-7667 (2019).

Full list of publications available on espace