Designing and Building Novel 2D Hybrid Materials. The aim of this project is to use computational and experimental techniques to discover and fabricate new hybrid materials. Single-layer (2-D) materials like graphene have gained prominence and new ones are constantly being reported. Hybrid materials built from combinations of 2-D layers are appearing but progress is slow. This project is designed to increase the rate of discovery and fabrication of hybrids. The outcome would be an extensive data ....Designing and Building Novel 2D Hybrid Materials. The aim of this project is to use computational and experimental techniques to discover and fabricate new hybrid materials. Single-layer (2-D) materials like graphene have gained prominence and new ones are constantly being reported. Hybrid materials built from combinations of 2-D layers are appearing but progress is slow. This project is designed to increase the rate of discovery and fabrication of hybrids. The outcome would be an extensive database of materials properties, clear direction on how to control material properties, and manufacturing protocols to build a wide range of new materials.Read moreRead less
Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers i ....Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers in Australia and around the world improve manufacturing efficiency in the chemical, biological, medicinal and agricultural contexts. Unlike the semi-empirical approaches that they seek to replace, these two new methods will be derived from the properties of electrons on spheres or hyperspheres and thereby have a solid foundation in quantum mechanics.Read moreRead less