New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex r ....New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex reactions in order to improve the quality of chemical data which is used for modelling atmospheric change and pollution.
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Predicting Environmental Effects on Structure and Reactivity. This project tackles one of the most important and fundamental problems in theoretical chemistry: solvent effects on chemical reactions. The new methods and computer programs generated will be freely available to the Australian (and international) scientific communitities and will further enhance Australia's strong reputation in Theoretical Chemistry.
The applications chosen will allow new technologies in biosensing and strategies in ....Predicting Environmental Effects on Structure and Reactivity. This project tackles one of the most important and fundamental problems in theoretical chemistry: solvent effects on chemical reactions. The new methods and computer programs generated will be freely available to the Australian (and international) scientific communitities and will further enhance Australia's strong reputation in Theoretical Chemistry.
The applications chosen will allow new technologies in biosensing and strategies in computational drug design to be investigated. This will benefit the Australian biotechnology and pharmaceutical industries and may substantially aid in understanding the mechanism and treatment of disease. Read moreRead less
Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledg ....Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledge of how these proteins function and how we can manipulate and enhance their properties as imaging agents. It will achieve fundamental advances in biomolecular modelling techniques, train graduates with exceedingly valuable skill sets as well as deriving knowledge that aids the development of Australia's biotech industries.Read moreRead less
The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to ....The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.Read moreRead less
Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Gree ....Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Green Fluorescent Protein - with spinoff benefits for molecular biology research in Australia through the potential for design of new fluorescent proteins.Read moreRead less
Blocking of the interfaces of polymeric ion sensors - implications for novel sensor applications. Control of the transmembrane fluxes of polymeric ion sensors represents a paradigm shift that has revolutionised the use of these analytically important devices. This project will develop and characterise innovative methods for controlling these fluxes by using blocked interfaces, and this has important ramifications for the development of robust and reliable sensors, as well as novel biosensors.
Molecular signatures of complex photodissociation reactions. All energy on earth comes from the sun, either directly (e.g photosynthesis) or indirectly (e.g fossil fuels). Photochemistry is the study of how this light is absorbed and what happens to a molecule afterwards. Despite significant experimental and theoretical advances in the past decade (some in our lab), scientists still cannot predict the outcomes of most photochemical reactions. In this project we will determine the reactivity o ....Molecular signatures of complex photodissociation reactions. All energy on earth comes from the sun, either directly (e.g photosynthesis) or indirectly (e.g fossil fuels). Photochemistry is the study of how this light is absorbed and what happens to a molecule afterwards. Despite significant experimental and theoretical advances in the past decade (some in our lab), scientists still cannot predict the outcomes of most photochemical reactions. In this project we will determine the reactivity of several small, fundamental organic molecules. Not only are these molecules pollutants around our cities, but discovery of how they react in the presence of light will allow us to understand and predict the photochemistry of a much wider range of organic species.Read moreRead less
Helium droplets: a nanoscale laboratory for studying intermolecular bonding and chemical reactivity. This type of research requires a rather complicated apparatus capable of creating a stream of helium droplets, embedding molecules and interrogating their properties using laser spectroscopy. The apparatus built in Sydney is the only one capable of this in Australia and using this new apparatus we will create many novel, bizarre and intriguing aggregates of molecules and atoms. The project involv ....Helium droplets: a nanoscale laboratory for studying intermolecular bonding and chemical reactivity. This type of research requires a rather complicated apparatus capable of creating a stream of helium droplets, embedding molecules and interrogating their properties using laser spectroscopy. The apparatus built in Sydney is the only one capable of this in Australia and using this new apparatus we will create many novel, bizarre and intriguing aggregates of molecules and atoms. The project involves cutting-edge scientific methods and will shift the boundaries of can-do science in the laser laboratory at the University of Sydney and in Australia in general.Read moreRead less
Anomalous isotope effects in atmospheric ozone and carbon dioxide. The anomalous isotopic composition of atmospheric ozone, which has been a puzzle for over twenty years, will be investigated by laboratory and atmospheric measurements. An understanding of the source of this anomaly and its effect on the isotopic composition of other trace atmospheric gases, especially CO2, would provide unique opportunities for constraining the tropospheric and stratospheric ozone budgets and determining the his ....Anomalous isotope effects in atmospheric ozone and carbon dioxide. The anomalous isotopic composition of atmospheric ozone, which has been a puzzle for over twenty years, will be investigated by laboratory and atmospheric measurements. An understanding of the source of this anomaly and its effect on the isotopic composition of other trace atmospheric gases, especially CO2, would provide unique opportunities for constraining the tropospheric and stratospheric ozone budgets and determining the history of a particular air mass. The method of detection will be high resolution FTIR spectroscopy which, in contrast to traditional mass-spectrometric methods, provides information about the position of the heavy atom in an enriched ozone molecule and requires no sample preparation.Read moreRead less
Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the m ....Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the medical and agricultural contexts.Read moreRead less