Discovery Early Career Researcher Award - Grant ID: DE230100138
Funder
Australian Research Council
Funding Amount
$419,804.00
Summary
Developing Switchable Ligands to Control Gold Nanocluster Interfaces. This project aims to unlock the promising catalytic activity of protected gold nanoclusters by developing switchable ligands capable of undergoing controlled detachment and exchange. This project expects to provide a detailed understanding of how the gold thiolate interface of nanoclusters influences their physical and chemical properties. Expected outcomes include the design of improved catalysts for chemical synthesis and bi ....Developing Switchable Ligands to Control Gold Nanocluster Interfaces. This project aims to unlock the promising catalytic activity of protected gold nanoclusters by developing switchable ligands capable of undergoing controlled detachment and exchange. This project expects to provide a detailed understanding of how the gold thiolate interface of nanoclusters influences their physical and chemical properties. Expected outcomes include the design of improved catalysts for chemical synthesis and biological assays using computer aided chemical modelling. These catalysts should be easier to recover after use, which should improve cost-effectiveness. They should also improve the accuracy of biological sensors, which could ultimately be used for the rapid and early detection of diseases.Read moreRead less
New Horizons in Quinonedimethide Chemistry. Quinonedimethides (QDMs) are organic molecules with a notorious reputation for instability, hence they are poorly understood and an underexploited resource. This project will unite the ideally suited computational and experimental skills of the CIs to perform the first thorough investigation into fundamental QDM chemistry. It aims to map structure-reactivity in QDMs, investigate their ability to rapidly generate complex structures, and demonstrate thei ....New Horizons in Quinonedimethide Chemistry. Quinonedimethides (QDMs) are organic molecules with a notorious reputation for instability, hence they are poorly understood and an underexploited resource. This project will unite the ideally suited computational and experimental skills of the CIs to perform the first thorough investigation into fundamental QDM chemistry. It aims to map structure-reactivity in QDMs, investigate their ability to rapidly generate complex structures, and demonstrate their potential in spintronics and other applications. Anticipated outcomes include powerful and general new synthetic concepts, methods, strategies and tactics. This should provide significant benefits, such as better ways to manufacture important medicines and other materials.Read moreRead less
Alkane transformations through binding to metals. Alkanes are fully saturated hydrocarbons and they are the major components of petroleum, including natural gas and liquid hydrocarbon fuels. They are abundant but finite, and their primary usage has been as fuels since they burn readily and release energy. Alkanes are relatively low-value, high-volume chemical feedstocks which are not easy to convert into more useful value-added materials. This project focuses on developing positively charged met ....Alkane transformations through binding to metals. Alkanes are fully saturated hydrocarbons and they are the major components of petroleum, including natural gas and liquid hydrocarbon fuels. They are abundant but finite, and their primary usage has been as fuels since they burn readily and release energy. Alkanes are relatively low-value, high-volume chemical feedstocks which are not easy to convert into more useful value-added materials. This project focuses on developing positively charged metal-based compounds that can bind directly to alkanes to increase their reactivity and enable their transformation into higher value products such as alcohols and olefins which are important chemical feedstocks.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
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
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
Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a univers ....Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a universal framework for understanding and predicting specific ion effects in complex electrolytes. The project outcomes are expected to deliver new understanding for researchers, robust rules of thumb for technologists and a public resource for data-driven solutions in applications utilising salt solutions. Read moreRead less
Improving the stability of biomolecules using ionic liquids. This project aims to address critical issues in studying proteins outside their native environments by developing new solvents that will increase their stability and solubility. The project expects to create new knowledge in our understanding of solvent chemical properties through a novel approach using high throughput robotics, synchrotron analysis of protein structures and Molecular Dynamics simulations. The expected outcome is a set ....Improving the stability of biomolecules using ionic liquids. This project aims to address critical issues in studying proteins outside their native environments by developing new solvents that will increase their stability and solubility. The project expects to create new knowledge in our understanding of solvent chemical properties through a novel approach using high throughput robotics, synchrotron analysis of protein structures and Molecular Dynamics simulations. The expected outcome is a set of design rules for creating new solvents. This should benefit many research and industrial applications, including determining protein structure for the development of new drugs and biocatalysts, and cryopreservation of protein-based pharmaceuticals.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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