Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Understanding mineral reactivity using computer simulations at realistic pH. The results of fundamental environmental and technological processes such as the production of alumina and the management of mine wastes largely depend on careful controlling the conditions at which the chemical reactions occur. Throughout this project, atomistic simulations will be used to unravel the effects of pH on the stability of minerals and to improve our knowledge of the dissolution and re-precipitation mechani ....Understanding mineral reactivity using computer simulations at realistic pH. The results of fundamental environmental and technological processes such as the production of alumina and the management of mine wastes largely depend on careful controlling the conditions at which the chemical reactions occur. Throughout this project, atomistic simulations will be used to unravel the effects of pH on the stability of minerals and to improve our knowledge of the dissolution and re-precipitation mechanisms of these materials. A better understanding of the basic science underpinning minerals’ reactivity will eventually translate into the development of new technologies and contribute to helping Australia’s advancement in developing a sustainable future as well as environment preservation and remediation.Read moreRead less
The New Oxidation Chemistry of Amines. Organic compounds containing nitrogen, including amines, are distributed throughout the atmosphere, where they are removed through oxidation reactions. Surprisingly little attention, however, has been directed towards the oxidation chemistry of amines. This problem is of growing importance as the leading technology for carbon capture from power stations involves amine solvents, which would potentially lead to large new sources of amines to the atmosphere. T ....The New Oxidation Chemistry of Amines. Organic compounds containing nitrogen, including amines, are distributed throughout the atmosphere, where they are removed through oxidation reactions. Surprisingly little attention, however, has been directed towards the oxidation chemistry of amines. This problem is of growing importance as the leading technology for carbon capture from power stations involves amine solvents, which would potentially lead to large new sources of amines to the atmosphere. This project will develop the new chemistry required to describe the oxidation of amines in the atmosphere, in order to better predict the impact of these under-studied molecules on air quality.Read moreRead less
Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions ....Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions that are at present unexplored at a fundamental level. This will open new perspectives in their potential employment to address the contemporary challenge of producing clean energy and will generate environmental and economic benefit to the Australian and international communities.Read moreRead less
Theoretical modelling and design of safe covalent anti-cancer drugs. Covalent drugs are a new class of drugs with outstanding potential in cancer therapy. Detailed computer modelling studies will be performed to determine how these drugs interact with an important target in cancer therapy, the epithelial growth factor receptor, and thereby aid the development of new cancer treatments.
Computational design of high-temperature lanthanide-based molecular magnets. This project aims to improve our knowledge of special molecules pivotal to develop enhanced computer memories, namely Lanthanide Single-Molecule Magnets. The development of faster and more energy-efficient computers crucially depends on increasing their data storage capacity. Harnessing single molecules as tiny magnetic needles to store information is the next fundamental step. Recent findings have seen breakthroughs to ....Computational design of high-temperature lanthanide-based molecular magnets. This project aims to improve our knowledge of special molecules pivotal to develop enhanced computer memories, namely Lanthanide Single-Molecule Magnets. The development of faster and more energy-efficient computers crucially depends on increasing their data storage capacity. Harnessing single molecules as tiny magnetic needles to store information is the next fundamental step. Recent findings have seen breakthroughs towards the development of a commercially viable molecular computer. This project will develop ab-initio computational methods for the systematic rational design of high-temperature lanthanide-based single-molecule magnet materials.Read moreRead less
Understanding and controlling the stereochemistry of free-radical polymerisation. The stereochemistry of a molecule, which relates to the relative spatial arrangement of its atoms, can have a profound effect on its physical and chemical properties. This project will use a computer-guided experimental approach to design new methods for controlling the stereochemistry of the polymers formed in free-radical polymerisation.
Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computa ....Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computational approaches. Key issues for solar-to-hydrogen conversion will be clarified. The materials, knowledge and strategies achieved by this project will dramatically enhance current solar technology and in particular will advance the development of low-cost hydrogen production from water. Read moreRead less
Towards ab initio molecular dynamics simulations of proton and electron transfer processes. Electrochemical technologies seek design capabilities to enable the discovery of novel electrolytes with valuable properties. This project will develop new advanced computational methods to understand electron and proton transfer in electrolytes and thereby allow us to enhance performance of electrochemical devices and control metal deposition.
Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended ....Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended structures that could revolutionise technology remains a challenge. The expected outcome is a robust strategy for making monolayer films of rods aligned perpendicular to a variety of interfaces for the fabrication of solar cells, microfiltration membranes and biosensors.Read moreRead less