A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in exc ....A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.Read moreRead less
Novel Carbon Nanotube Composite Materials: Elucidation of key properties for device development. As the former co-director of CSIRO Nanotechnology indicated to the Sydney Morning Herald in 2003, 'Nanotechnology will lead us into a very different future.' The proposed research on nanomaterial interactions and biomolecular incorporation protocols will provide a foundation for future bioelectronic devices. Imagine healthcare of human diseases when nanocomponents enable the design of new platforms f ....Novel Carbon Nanotube Composite Materials: Elucidation of key properties for device development. As the former co-director of CSIRO Nanotechnology indicated to the Sydney Morning Herald in 2003, 'Nanotechnology will lead us into a very different future.' The proposed research on nanomaterial interactions and biomolecular incorporation protocols will provide a foundation for future bioelectronic devices. Imagine healthcare of human diseases when nanocomponents enable the design of new platforms for devices that give point-of-care diagnosis, or the impact on the semiconductor industry with the creation of flexible electronics. Educational outreach is an important aim of the project, providing effective research training for early career researchers.Read moreRead less
Special Research Initiatives - Grant ID: SR0354741
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of t ....Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of the quantum realm will lead to breakthrough science of vital importance to the development of frontier technologies in Australia. This Network will also place a strong emphasis on research training, the mentoring of early career researchers and establishing collaborations with leading international research groups and networks.
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Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures wi ....Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures will be developed for disruptive new technologies in molecular memory and logic design, as well as in the design of biomimetic solar cells. These developments could lead to new Australian electronics industries and an order of magnitude reduction in the production cost of solar electricity.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347499
Funder
Australian Research Council
Funding Amount
$375,000.00
Summary
Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the ....Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the next generation of computational research problems. In doing so, it will underpin innovation by world ranking groups in diverse fields such as photonics, complex/intelligent systems, nanotechnology, bioinformatics, quantum physics and chemistry, engineering, and environmental modelling.Read moreRead less
Experimental Electron Densities, Crystal Engineering and Molecular Recognition: A Supramolecular Approach to Drug Design. GABA receptors are important therapeutic targets for the treatment of a number of disorders from memory dysfunction, to muscle spasticity and chronic pain. This project is designed to address some of the fundamental questions associated with drug/target interactions. This work will lead to a greater understanding of how the chemical structure of a drug can be tailored to prod ....Experimental Electron Densities, Crystal Engineering and Molecular Recognition: A Supramolecular Approach to Drug Design. GABA receptors are important therapeutic targets for the treatment of a number of disorders from memory dysfunction, to muscle spasticity and chronic pain. This project is designed to address some of the fundamental questions associated with drug/target interactions. This work will lead to a greater understanding of how the chemical structure of a drug can be tailored to produce a more effective compound. The outcomes of this program will highlight Australia as a strong contributing nation in molecular design. It is certain that the outcomes of this program will benefit Australia by providing a much greater level of understanding of the fundamental properties of molecules and how others may be rationally designed to suit a specific role.Read moreRead less
The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. 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
Biomolecular films on silicon substrates. Construction of hybrid carbon-silicon devices in which molecular organic molecular films are covalently linked to silicon wafers. Biomolecular nanostructures on silicon wafers can be studied using unique impedance spectroscopy instrumentation that we have developed as well as X-ray and neutron reflectometry. The system will be used to study a variety of molecular films as well as molecularly tethered lipid bilayer membranes that mimic aspects of cell mem ....Biomolecular films on silicon substrates. Construction of hybrid carbon-silicon devices in which molecular organic molecular films are covalently linked to silicon wafers. Biomolecular nanostructures on silicon wafers can be studied using unique impedance spectroscopy instrumentation that we have developed as well as X-ray and neutron reflectometry. The system will be used to study a variety of molecular films as well as molecularly tethered lipid bilayer membranes that mimic aspects of cell membranes and these will be used to investigate the effect of sterols on such membranes.Read moreRead less
Special Research Initiatives - Grant ID: SR0354591
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Ma ....New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Mapping, Molecular and Cluster computations and Powder Diffraction for fundamental research, biomedical and industrial applications. These breakthroughs will be invaluable for the development of Australia's major research infrastructure (the synchrotron, electron microscopes, and the research reactor). This will develop Australian expertise and collaboration at the cutting edge of a variety of interdisciplinary fields.Read moreRead less