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
Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the prese ....Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the presence of nearby charge, or to acquiring charge themselves. Understanding the nature of these attractions, and the structural changes that they induce eventually results in more accurate computer models. This has relevance to fields that include the architecture of proteins, recognition of signaling molecules in the brain, and drug development.Read moreRead less
Discovering new organic chemistry using an inorganic touch. This project aims to discover new organic chemistry by treating carbon like a metal atom. Advances in fundamental organic chemistry have been important in developing products, including medicines, plastics and television display technology. Much research activity relies on applying existing organic chemistry, but inventing genuinely new organic chemistry is more difficult. By viewing carbon as a metal, this project will try to solve imp ....Discovering new organic chemistry using an inorganic touch. This project aims to discover new organic chemistry by treating carbon like a metal atom. Advances in fundamental organic chemistry have been important in developing products, including medicines, plastics and television display technology. Much research activity relies on applying existing organic chemistry, but inventing genuinely new organic chemistry is more difficult. By viewing carbon as a metal, this project will try to solve important problems in organic chemistry that have been unresolved for decades, and synthesise valuable chemicals normally generated using expensive precious metal catalysts.Read moreRead less
Radicals in unconventional media - improving the sustainability of radical reactions through next generation ionic liquid radical chemistry. Despite significant advances over the past few decades, many free radical reactions are still carried out in organic solvents that are often toxic, flammable, difficult to recycle and employ undesirable reagents. It is timely that new free radical chemistry be developed that moves away from this "conventional" landscape. This proposal will develop a fundame ....Radicals in unconventional media - improving the sustainability of radical reactions through next generation ionic liquid radical chemistry. Despite significant advances over the past few decades, many free radical reactions are still carried out in organic solvents that are often toxic, flammable, difficult to recycle and employ undesirable reagents. It is timely that new free radical chemistry be developed that moves away from this "conventional" landscape. This proposal will develop a fundamental understanding of how free radicals interact with, and react in, (unconventional) ionic liquid solvents. This understanding will lead, in turn, to the development of new, more efficient, free radicals methods for the preparation of important materials that include biomolecules. Reduced environmental impact of free radical chemistry is the ultimate aim of this work.Read moreRead less
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Joint Theoretical and Experimental Electron Momentum Spectroscopic Studies for DNA Bases. The study of DNA structure is an area of intense research activity and continues to reveal new levels of complexity and diversity. Recent experiments (Science, 2002) provided direct evidences of the adenine non-planarity, indicating non-rigidity of DNA bases. Electron momentum spectroscopy (EMS) has been identified to be an appropriate technique in the study of chemical binding mechanism and orbitals at mol ....Joint Theoretical and Experimental Electron Momentum Spectroscopic Studies for DNA Bases. The study of DNA structure is an area of intense research activity and continues to reveal new levels of complexity and diversity. Recent experiments (Science, 2002) provided direct evidences of the adenine non-planarity, indicating non-rigidity of DNA bases. Electron momentum spectroscopy (EMS) has been identified to be an appropriate technique in the study of chemical binding mechanism and orbitals at molecular level. The aims of the project is to study orbitals and interactions of DNA and RNA bases such as adenine, thymine (uracil), guanine and cytosine using momentum space quantum mechanics and EMS experimental techniques. The outcome of the project will improve our understanding of the DNA double helical strand structure.Read moreRead less
Transformation of organics in the unpolluted atmosphere. This project will develop the chemistry needed to model the removal of methane and other organic compounds from the unpolluted atmosphere. While the chemistry of urban environments is now understood, there are major shortcomings when describing remote environments, limiting our ability to model the lifetimes of key greenhouse gases and toxins.
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
Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batt ....Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batteries by utilising ionic liquids to stabilise radicals. Intended outcomes of the project include improved efficiency of flow batteries that can store energy from widely used solar panels. This should provide significant benefits to Australia’s effort to switch to renewable energy technologies. Read moreRead less