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Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computa ....Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computational approaches. Key issues for solar-to-hydrogen conversion will be clarified. The materials, knowledge and strategies achieved by this project will dramatically enhance current solar technology and in particular will advance the development of low-cost hydrogen production from water. 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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Structural and mechanistic studies on manganese systems targeting catalytic water oxidation. Hydrogen fuel production from electricity and water sources, such as seawater, is the goal for this research. The present project addresses a key hurdle to be overcome to make this feasible - efficient water oxidation. This project will 'steal nature's secrets' in this by deciphering and mimicking the efficient natural enzyme process.
Efficient and convergent first-principles chemical dynamics. This project develops a new method for studying chemical systems using first principles quantum mechanics. The new method can solve a much larger range of chemical problems than its predecessors, allowing detailed and accurate descriptions of reactions and dynamics driven by thermal energy or activated by light.
Chiral Catalysts by Rational Design. This project aims to integrate theory and experiment to design new catalysts for the synthesis of multi-stereocentre-containing molecules. Such molecules offer clear advantages in the area of drug design, owing to their potent and selective binding to biological targets, but a lack of available methods for their preparation currently limits their widespread use. This project will use theory to guide the discovery of new ways to make these molecules. It is exp ....Chiral Catalysts by Rational Design. This project aims to integrate theory and experiment to design new catalysts for the synthesis of multi-stereocentre-containing molecules. Such molecules offer clear advantages in the area of drug design, owing to their potent and selective binding to biological targets, but a lack of available methods for their preparation currently limits their widespread use. This project will use theory to guide the discovery of new ways to make these molecules. It is expected that detailed understanding of the factors that control stereocentre formation will be obtained from accurate theoretical modelling and will be applied to invent new catalysts that deliver improved performance and control over product structure.Read moreRead less
Transformation of organics in the unpolluted atmosphere. This project will develop the chemistry needed to model the removal of methane and other organic compounds from the unpolluted atmosphere. While the chemistry of urban environments is now understood, there are major shortcomings when describing remote environments, limiting our ability to model the lifetimes of key greenhouse gases and toxins.
Discovery Early Career Researcher Award - Grant ID: DE210100053
Funder
Australian Research Council
Funding Amount
$428,710.00
Summary
Computational Discovery & Design of New Catalytic Halogenophilic Reactions. Computational chemistry will be used to discover and predict new halogenophilic (halogeno = halogen; philic = like) substitution reactions (SN2X) catalysed by positively charged (cationic) catalysts. SN2X is a less known substitution reaction compared to accepted textbook nucleophilic (nucleo = electron-rich) substitution reactions. This proposal capitalises on previous theoretical-experimental understanding of a cation- ....Computational Discovery & Design of New Catalytic Halogenophilic Reactions. Computational chemistry will be used to discover and predict new halogenophilic (halogeno = halogen; philic = like) substitution reactions (SN2X) catalysed by positively charged (cationic) catalysts. SN2X is a less known substitution reaction compared to accepted textbook nucleophilic (nucleo = electron-rich) substitution reactions. This proposal capitalises on previous theoretical-experimental understanding of a cation-catalysed SN2X to develop new chemical reactions using SN2X synthetic strategies to access difficult-to-make molecules of potential medicinal relevance with heavily substituted carbon-carbon and carbon heteroatom bonds. Read moreRead less
Characterising and exploiting hydrogen tunnelling in environmentally and medically important enzymes. Theory and experiment will be used to study environmentally and medically important enzymes, and quantify the role that hydrogen tunnelling plays in their activity. The project will determine the basis of their remarkable ability to catalyse chemical reactions, and to engineer and design more efficient proteins and pharmaceuticals.
Seeing chemical reactions: Electron pairing and energetics along pseudo-reaction pathways from high-resolution X-ray diffraction data. This project aims to see the electron pairs in chemical reactions by extending high-resolution X-ray diffraction experiments on molecules frozen along their reaction pathway. This knowledge will help chemists to control a desired chemical synthesis leading to new prospects in drug design or material science.
Australian Laureate Fellowships - Grant ID: FL170100041
Funder
Australian Research Council
Funding Amount
$2,327,500.00
Summary
Controlling chemical reactions via pH-switchable electrostatic catalysis. This project aims to establish a new approach to catalysis using the electrostatic effects of pH-switchable, charged functional groups. Utilising simple homogeneous catalysts and polymer-supported enzyme-mimicking catalysts, a wide range of target reactions will be studied. The expected outcomes of the project will include a new approach to the design and optimisation of several new classes of catalyst for assembling compl ....Controlling chemical reactions via pH-switchable electrostatic catalysis. This project aims to establish a new approach to catalysis using the electrostatic effects of pH-switchable, charged functional groups. Utilising simple homogeneous catalysts and polymer-supported enzyme-mimicking catalysts, a wide range of target reactions will be studied. The expected outcomes of the project will include a new approach to the design and optimisation of several new classes of catalyst for assembling complex molecules and materials. The project also offers a unique opportunity to train the next generation of chemists in the principles of computer-aided chemical design. The catalysts developed in this project will be able to accelerate and control the chemical reactions used in the synthesis of pharmaceuticals and materials, with significant practical benefits to industry.Read moreRead less