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
Discovery Early Career Researcher Award - Grant ID: DE170101403
Funder
Australian Research Council
Funding Amount
$360,000.00
Summary
Alloy catalyst design for synthesis of graphene and boron nitride sheets. This project aims to use computational methods to determine the optimal catalyst for growth of high quality, continuous films, a crucial scientific problem in the synthesis of two dimensional materials. It will use first-principles calculations to explore the growth of graphene and hexagonal boron nitride on several designed alloy catalysts and develop a physical model to understand the mechanism of the chemical vapour dep ....Alloy catalyst design for synthesis of graphene and boron nitride sheets. This project aims to use computational methods to determine the optimal catalyst for growth of high quality, continuous films, a crucial scientific problem in the synthesis of two dimensional materials. It will use first-principles calculations to explore the growth of graphene and hexagonal boron nitride on several designed alloy catalysts and develop a physical model to understand the mechanism of the chemical vapour deposition growth of the materials. The alloy catalyst design is expected to lead to experimental routes to synthesise high-quality and large-area graphene and hexagonal boron nitride films and accelerate the industrial application of two-dimensional nanomaterials. This will promote their application in catalysis, sensors, electronics, energy storage and increase Australia’s competitive advantage in synthesis of high-performance materials.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
Discovery Early Career Researcher Award - Grant ID: DE200100549
Funder
Australian Research Council
Funding Amount
$384,616.00
Summary
The true impact of fluorinated compounds in the atmosphere. This project aims to improve the underpinning science that is incorporated into atmospheric chemistry models so humanity can better understand, predict and respond to the impact of emitting large volumes of fluorinated compounds. This project expects to challenge assumptions currently used to model the atmospheric chemistry of organic fluorine compounds, as well as to evaluate the environmental impact of replacements. Expected outcomes ....The true impact of fluorinated compounds in the atmosphere. This project aims to improve the underpinning science that is incorporated into atmospheric chemistry models so humanity can better understand, predict and respond to the impact of emitting large volumes of fluorinated compounds. This project expects to challenge assumptions currently used to model the atmospheric chemistry of organic fluorine compounds, as well as to evaluate the environmental impact of replacements. Expected outcomes include a general model of organic fluorine photochemistry and refined atmospheric chemistry models. This should provide significant benefits in that humanity can avoid an environmental disaster and new, environmentally benign products can be developed.Read moreRead less
The long-term impact of short-lived, fluorinated pollutants. In 1987, the Montreal Protocol has regulated the manufacture and use of compounds that deplete the ozone layer. Industry has innovated to produce new compounds that do not affect ozone levels, for use in refrigeration and other applications for modern society. We have discovered that the current generation of compounds called hydrofluoroolefins decompose in the atmosphere to produce the worst global warming gas known. We hypothesise th ....The long-term impact of short-lived, fluorinated pollutants. In 1987, the Montreal Protocol has regulated the manufacture and use of compounds that deplete the ozone layer. Industry has innovated to produce new compounds that do not affect ozone levels, for use in refrigeration and other applications for modern society. We have discovered that the current generation of compounds called hydrofluoroolefins decompose in the atmosphere to produce the worst global warming gas known. We hypothesise that other HFOs will also decay into global warming compounds. In this project we will determine the atmospheric consequences of modern refrigerants. Expected benefits include determination the best and worst compounds for environmental impact, and data to guide industry and legislators.Read moreRead less
Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to de ....Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.Read moreRead less