Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in funda ....Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in fundamental chemistry are anticipated, and this project is expected to benefit Australia's participation in related high-end technology industries.Read moreRead less
Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet prop ....Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet properties, and benchmarking and development of new computational methods. Significant benefits include focused strategies to design and identify commercially viable lanthanide-based molecular memories, and advance our understanding of the quantum mechanics of strongly correlated 4f electron systems.Read moreRead less
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
Quantum-chemical design of stereoregular polyphosphines for nanowires. In this project we will be designing and producing stereoregular polyphosphines that can self-assemble gold and silver complexes that mimic the molecular architectures of DNA and certain proteins. The longer gold complexes will behave as insulated nanowires, and are an exciting prospect for the development of nanotechnological devices. The shorter silver and gold complexes are expected to have significant antitumour propertie ....Quantum-chemical design of stereoregular polyphosphines for nanowires. In this project we will be designing and producing stereoregular polyphosphines that can self-assemble gold and silver complexes that mimic the molecular architectures of DNA and certain proteins. The longer gold complexes will behave as insulated nanowires, and are an exciting prospect for the development of nanotechnological devices. The shorter silver and gold complexes are expected to have significant antitumour properties. This project, which will use a unique theoretical-experimental approach to design the stereoregular polyphosphines, will enhance Australia's international scientific reputation, and will contribute to technological advancement in the national priority areas of nanotechnology and biotechnology.Read moreRead less
Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify ....Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify the specific electronic cause of the yellowing process, the nature of the Al defect,it's effect on the electronic structure of rutile, and the electronic perturbations that may occur when other dopants are used.Read moreRead less
Supramolecular Rip-n-Sew - New Computational Tools for Modelling Supermolecules. This project will develop new computational tools for predicting the chemical behaviour of large molecular and supramolecular systems with an accuracy and efficiency that has not previously been possible. It will also increase our mechanistic understanding of the principles governing supramolecular assembly in chemical and biological systems. This will enable cost and time savings in the design of advanced material ....Supramolecular Rip-n-Sew - New Computational Tools for Modelling Supermolecules. This project will develop new computational tools for predicting the chemical behaviour of large molecular and supramolecular systems with an accuracy and efficiency that has not previously been possible. It will also increase our mechanistic understanding of the principles governing supramolecular assembly in chemical and biological systems. This will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.Read moreRead less
A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standa ....A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules su ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules such as molecular nitrogen and carbon dioxide. They will lead to new consumer products, better methods of production, and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based ....Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based on three-coordinate metal complexes which are specific for the activation and scission of important small molecules possessing multiple bonds.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural i ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural industries. It will also greatly benefit the chemical community by providing novel routes to constructing metal complexes with unusual and exotic ligands. These outcomes will lead to new consumer products and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less