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
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
One-dimensional, two-dimensional and three-dimensional nanostructures for electronics and computing applications. Key science underpinning nanotechnology will be developed in an integrated project advancing new synthetic strategies, improved characterisation methods, and theoretical optimisation of system properties. These findings will lead to important applications in molecular electronics, organic photovoltaics, and molecular quantum computing.
Process for treatment of fluorine-containing synthetic greenhouse gases. It is generally agreed that increasing levels of greenhouse gases in the atmosphere are leading to higher average atmospheric temperatures. This research pursues the development of an energy-efficient, non-destructive process for transforming fluorine-containing greenhouse gases (GHGs) into valuable and environmentally benign products. The application of research will lead to the development of a new non-destructive proce ....Process for treatment of fluorine-containing synthetic greenhouse gases. It is generally agreed that increasing levels of greenhouse gases in the atmosphere are leading to higher average atmospheric temperatures. This research pursues the development of an energy-efficient, non-destructive process for transforming fluorine-containing greenhouse gases (GHGs) into valuable and environmentally benign products. The application of research will lead to the development of a new non-destructive process and will benefit Australia, socially by reducing emission of GHGs and thus protecting the environment, and economically through licensing of the technology for treatment of the growing stockpiles of synthetic GHGs.
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Development of a molecular flash memory for long-term, extremely high-capacity, unpowered data storage. This collaborative project with INTEL will demonstrate an array of Flash-RAM molecular-memory cells capable, at room temperature, of storing a terabit of data on an area of 2 square mm. This data density is more than four orders of magnitude greater than any commercially available technology and unattainable by conventional silicon-based electronics. We will design and optimize the memory cel ....Development of a molecular flash memory for long-term, extremely high-capacity, unpowered data storage. This collaborative project with INTEL will demonstrate an array of Flash-RAM molecular-memory cells capable, at room temperature, of storing a terabit of data on an area of 2 square mm. This data density is more than four orders of magnitude greater than any commercially available technology and unattainable by conventional silicon-based electronics. We will design and optimize the memory cell, develop the synthesis method, synthesize arrays of the memory cells, and develop new molecular addressing technologies.Read moreRead less
Inception of a Practical, Biomimetic, Flexible Photovoltaic Device. This project will design and synthesise new, complex, functional organic molecules and assemble them to create a new type of photovoltaic cell. This device will be designed using biomimetic principles to emulate many of the efficient photosynthetic solar energy conversion processes that occur in plants. A key feature is that near atomic-level control will be achieved over the entire device structure, facilitating the establish ....Inception of a Practical, Biomimetic, Flexible Photovoltaic Device. This project will design and synthesise new, complex, functional organic molecules and assemble them to create a new type of photovoltaic cell. This device will be designed using biomimetic principles to emulate many of the efficient photosynthetic solar energy conversion processes that occur in plants. A key feature is that near atomic-level control will be achieved over the entire device structure, facilitating the establishment of a clear path towards the commercial production of solar cells that are simultaneously highly efficient, long lasting, flexible, and very cheap to manufacture.Read moreRead less
Double resonance spectroscopy for astrochemistry. We will use advanced laser techniques to probe simulated astrophysical environments with a view to identifying molecules in space. The types of molecules under study are also of direct relevance to other fields such as combustion, and will reveal details of the chemistry of pollution and atmospheres.
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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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
Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen ....Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.Read moreRead less