Theoretical and Computational
Background
When working at the nanoscale, interpreting experimental information can be a complex process. The aim of the theoretical and computational nanochemistry program is to provide detailed understanding of the processes occuring at the atomic and electronic level in order to both rationalise experiments and to make predictions. The theoretical and computational group with in the Nanochemistry Research Institute is involved in the development of new methodologies and software, as well as the application of the techniques to current scientific problems.
Current Activities
The projects being investigated span many areas of science from nanochemistry, through nanotechnology to materials science. Some of our current activities are listed below:
- Crystal growth and morphology
Andrew Rohl, Julian Gale - Proton conducting materials
Julian Gale - Hydrogen storage materials
Julian Gale - Mineral chemistry and speciation
Kate Wright, Andrew Rohl, Julian Gale, Franca Jones - Vibrational spectroscopy of chiral molecules
Karl Jalkanen - Nanoparticle structure and dynamics
Zoe Taylor, Julian Gale - Lattice energies and thermochemistry
Leslie Glasser - Heterogeneous catalysis
Julian Gale - Linear-scaling electronic structure theory
Julian Gale - Graphical visualisation
Andrew Rohl - Force field methods
Julian Gale, Andrew Rohl
Funding
The main sponsor of the present work is the Government of Western Australia under the Premier's Research Fellowship program, along with funding from Curtin University. Funding for the development of computational tools and techniques is provided by APAC through the Western Australian computing centre, iVEC. Support for applications work comes from the Australian Research Council through the Discovery and LIEF programs. Software development in the force field area is supported in part through the Nanotechnnology Consortium of Accelrys Inc.
