Professor Sean Smith

Department Department of Applied Mathematics
Office Cockcroft 4 48


Sean Smith commenced as Director of the NCI in January 2018 and is conjointly Professor of computational nanomaterials science and technology at the ANU. He has extensive theoretical and computational research experience in chemistry, nanomaterials and nano-bio science and technology. He returned to Australia in 2014 at UNSW Sydney, founding and directing the Integrated Materials Design Centre to drive an integrated program of materials design, discovery and characterization. Prior to this, he directed the US Department of Energy funded Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory, one of five major DOE nanoscience research and user facilities in the US, through its 2011-2013 triennial phase. During his earlier career, he joined The University of Queensland as junior faculty in 1993 after post-doctoral research at UC Berkeley (1991-1993) and Universität Göttingen (Humboldt Fellow 1989-1991); became Professor and Director of the Centre for Computational Molecular Science 2002-2011; and built up the computational nanobio science and technology laboratory the Australian Institute for Bioengineering and Nanotechnology (AIBN) at UQ 2006-2011. He worked with colleagues in the ARC Center of Excellence for Functional Nanomaterials 2002-2011 as Program Leader (Computational Nanoscience) and Deputy Director (Internationalisation).


Sean has published over 260 refereed journal papers with more than 15000 citations. In 1998 he was elected Fellow of the RACI. In 2006 he was recipient of a Bessel Research Award of the Alexander von Humboldt Foundation in Germany. In 2012 he was elected Fellow of the American Association for the Advancement of Science (AAAS) and in 2015 he was elected Fellow of the Institution of Chemical Engineers (IChemE). He received his PhD in theoretical chemistry from the University of Canterbury, New Zealand, in 1989.

Research interests

My research is directed at an integrated materials design and discovery program, fuelled by a tight coupling of high performance materials simulations within my lab with materials synthesis, characterization and functionality testing with my collaborators, nationally and internationally. This leads to new fundamental scientific discoveries as well as new materials and biomaterials applications and technologies, with associated commercialization activities.

 Specific project areas are summarized below:

 1.       Electrocatalyst materials design for sustainable energy applications.

High performance materials simulations are carried out at an atomistic level to develop new electrocatalyst materials and new electrocatalysis technologies, needed for sustainable energy targets such as water splitting and catalytic CO2 transformation.

2.       Nanoparticle/Dendrimer/Polymeric Vector Complexation with DNA, siRNA, proteins and small organic drugs for cellular delivery applications.
Molecular dynamics simulations are used to explore structure and stability of drug/vector complexes in aqueous solution. This work contributes towards a knowledge-based approach to optimizing the efficiency of drug delivery to cells for biomedical and biotechnology applications.

3.       Nanomaterials design and adsorption technologies for Hydrogen Storage.
We use using solid state electronic structure calculations and structure/kinetics models to elucidate catalytic mechanisms of hydrogen ad/absorption and desorption in designed nanocomposite materials. In addition to the fundamental importance and interest of metal-hydrogen interactions, this work aims towards the development of a hydrogen storage system that can be used for mobile transport applications.

4.       Metal Oxide Nanoparticles for Photocatalytic and Photovoltaic Applications.
We are modelling electronic structure and surface interactions of metal oxide nanoparticles of great interest for photocatalysis (solar to hydrogen conversion) and photovoltaic applications.

5.       Novel membrane materials for CO2 gas capture and separation.
In collaboration with experimental colleagues, we are exploring the design of new membranes for selective separation of carbon dioxide. Quantum chemical calculations and ab initio molecular dynamics are used to explore the interactions of small gaseous species such as CO2, N2, H2O, CH4 and H2 with different 2-d membrane or polymeric architectures in order to assess the degree of selectivity for CO2 that can be achieved.

Technical expertise

  • Theoretical And Computational Chemistry
  • Reaction Kinetics And Dynamics
  • Carbon Capture Engineering (Excl. Sequestration)
  • Catalytic Process Engineering
  • Nanotechnology

Recent publications

See Sean's Google Scholar page at


Grants and awards

Research Funding Highlights (Total Aust$28.2M + US$43.95M):

ARC LIEF grant: Maintaining and enhancing merit-based access to the national computational infrastructure facility (Smith one of 15 CIs nationwide): $3M from ARC 2016-2018.

UNSW SPF01 grant (2014-2016), $1.6M

Proctor and Gamble Cooperative R&D Grant, US $250K in 2012.

ORNL Lab Directed R&D grant: US $1.20M over 2012-2013 (Smith first CI).

Centre for Nanophase Materials Science DOE funding, (Sean Smith named Principal Investigator), US $20.60M (FY2012); $20.4M (FY2013).

Centre for Computational Molecular Science (CCMS) at UQ (Directed by Sean Smith): $2.27M  over 2002-2005 ($1.57M core funding; $300K space renovation; $400K computer hardware).

ARC CoE for Functional Nanomaterials (Directed by Prof Max Lu; Computational Program Leader Sean Smith): Aust$12.2M over 2003– 2010 (Smith direct research funding $2M).

ARC Discovery Grants: $1.965M

ARC LIEF Grant: Computational Facility for Multi-scale Modelling in Bio and Nanotechnology (Sean Smith first CI): $960K in 2008


BSc (Hons 1st class in Chemistry), University of Canaterbury 1985.

PhD (Theoretical Chemistry), University of Canterbury 1989.

Updated:  15 January 2019/ Responsible Officer:  Director, RSPE/ Page Contact:  Physics Webmaster