Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficul ....Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficult and expensive real world chemical problems by allowing researchers to reliably include solvents in their models. It will have economic benefits for the chemical, mining and materials sectors in Australia, which represent billion-dollar industries.Read moreRead less
Boosting Carbon Dioxide Reduction via Surface and Interface Engineering . This project will develop innovative catalysts for the reduction of CO2 into carbon fuels via cost effective computational design. The approach aims at engineering catalytic surface and interface to modulate the coordination environment around catalytic active copper atom. The expected outcomes will be high performance catalyst materials that can significantly boost the conversion of CO2 into valuable fuels. The new knowle ....Boosting Carbon Dioxide Reduction via Surface and Interface Engineering . This project will develop innovative catalysts for the reduction of CO2 into carbon fuels via cost effective computational design. The approach aims at engineering catalytic surface and interface to modulate the coordination environment around catalytic active copper atom. The expected outcomes will be high performance catalyst materials that can significantly boost the conversion of CO2 into valuable fuels. The new knowledge achieved in this project will dramatically advance the development of sustainable carbon cycle, providing solutions to the global energy supply and environmental issues. The smarter energy and environmental technologies will potentially result in the enhancements to the quality of the everyday lives of Australian.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
Preparing quantum chemistry for the second quantum revolution. This project aims to provide new computer models of quantum systems, which can be used to design new quantum technologies that exploit fundamental quantum physics, such as light harvesting. The benefits of such an approach are broad, as innovative technology firms can use its outputs in a virtual laboratory design process, saving time and costs. The work is significant, as it will bring a new physics-led approach to quantum chemistry ....Preparing quantum chemistry for the second quantum revolution. This project aims to provide new computer models of quantum systems, which can be used to design new quantum technologies that exploit fundamental quantum physics, such as light harvesting. The benefits of such an approach are broad, as innovative technology firms can use its outputs in a virtual laboratory design process, saving time and costs. The work is significant, as it will bring a new physics-led approach to quantum chemistry of excited states and open systems, which are likely to play a key role in future quantum technologies. It will also ensure Australia has well-trained computational chemists, who can take those skills to industry or academia; and will foster strong connections with Israel, a leader in the high-technology field.Read moreRead less
Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in sit ....Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in situ. This will enable the control of stereochemistry in photoredox reactions – not possible with standard catalysts - and establish other useful synthetic transformations. These strategies will make it easier to prepare valuable classes of organic molecules – efficiently, safely, and cost-effectively.
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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