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Field of Research : Computational chemistry
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  • Active Funded Activity

    Discovery Projects - Grant ID: DP240103289

    Funder
    Australian Research Council
    Funding Amount
    $479,505.00
    Summary
    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.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP230101712

    Funder
    Australian Research Council
    Funding Amount
    $439,000.00
    Summary
    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.
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    Active Funded Activity

    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.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP230102030

    Funder
    Australian Research Council
    Funding Amount
    $460,000.00
    Summary
    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.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP240100555

    Funder
    Australian Research Council
    Funding Amount
    $600,000.00
    Summary
    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.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP240103085

    Funder
    Australian Research Council
    Funding Amount
    $461,140.00
    Summary
    Sustainable Electrocatalytic Synthesis of Urea. Urea is a critical chemical for agriculture, the chemical industry and pollution control, yet current production methods are unsustainable. This project aims to design high-efficiency catalysts for electrochemical urea synthesis from theoretical studies. This project expects to generate new knowledge of chemistry and catalysis from new reaction mechanisms and materials. Expected outcomes include optimum catalysts with high conversion efficiency and .... Sustainable Electrocatalytic Synthesis of Urea. Urea is a critical chemical for agriculture, the chemical industry and pollution control, yet current production methods are unsustainable. This project aims to design high-efficiency catalysts for electrochemical urea synthesis from theoretical studies. This project expects to generate new knowledge of chemistry and catalysis from new reaction mechanisms and materials. Expected outcomes include optimum catalysts with high conversion efficiency and reactant selectivity. The novel catalysts have the potential to deliver improved catalytic performance and controllable reaction reactants. This could deliver significant benefits to the crop production increase, cost reduction of chemical industry, and environmental pollution reduction.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP240100753

    Funder
    Australian Research Council
    Funding Amount
    $529,615.00
    Summary
    Autonomous Discovery of Green Inhibitors. The project aims to develop autonomous material design by integrating evolutionary algorithms and robotic experimentation. The project expects to pioneer a new method of materials discovery that could cut discovery times to 20% of traditional methods. Its expected to have significance through its discovery of new classes of corrosion inhibitors that are safe to both humans and the environment. The expected outcomes of this project will be a rapid disc .... Autonomous Discovery of Green Inhibitors. The project aims to develop autonomous material design by integrating evolutionary algorithms and robotic experimentation. The project expects to pioneer a new method of materials discovery that could cut discovery times to 20% of traditional methods. Its expected to have significance through its discovery of new classes of corrosion inhibitors that are safe to both humans and the environment. The expected outcomes of this project will be a rapid discovery methodology that can be used across materials science and new classes of safe corrosion inhibitors. This should provide significant benefits to workplace n safety and the environmental impact of the coatings industry while also increasing the rapid of innovation of new materials.
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    Showing 1-7 of 7 Funded Activites

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