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
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
Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides o ....Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides occurs and is repaired. The project also aims to critically evaluate the basic concept of the fidelity of amino acid incorporation during protein biosynthesis. The results of this project could underpin the development of new strategies and therapeutics to treat human diseases, and new materials and synthetic methods to increase the utility of peptides in biotechnology.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
Tectonic Reconstruction of the Evolution of the Alpine-Himalayan Orogenic Chain. This project will construct a computationally explicit model of movements in the solid Earth for the past 150 million years, to study the Earth as a complex system during the collision that produced the Alpine-Himalayan mountain belt. This is the youngest collisional mountain belt on Earth, and at times it stretched from Spain to New Zealand. Earth Scientists want to understand the processes that took place to mak ....Tectonic Reconstruction of the Evolution of the Alpine-Himalayan Orogenic Chain. This project will construct a computationally explicit model of movements in the solid Earth for the past 150 million years, to study the Earth as a complex system during the collision that produced the Alpine-Himalayan mountain belt. This is the youngest collisional mountain belt on Earth, and at times it stretched from Spain to New Zealand. Earth Scientists want to understand the processes that took place to make it, in particular the role of ribbon continents. As a result of this work ordinary Australians will be able to better perceive their interactions with their nearest neighbours.Read moreRead less
Multi-arrival wavefront tracking for improved seismic imaging of the Earth's interior. The complex nature of many seismic wavetrains can usually be attributed to the multi-pathing of elastic wave energy between source and receiver. Typical analysis, e.g., seismic tomography, uses few of these arrivals. This project is designed to improve the exploitation of the information on seismograms by tracking the various arrivals in complex media to provide better constraints on Earth structure. To achiev ....Multi-arrival wavefront tracking for improved seismic imaging of the Earth's interior. The complex nature of many seismic wavetrains can usually be attributed to the multi-pathing of elastic wave energy between source and receiver. Typical analysis, e.g., seismic tomography, uses few of these arrivals. This project is designed to improve the exploitation of the information on seismograms by tracking the various arrivals in complex media to provide better constraints on Earth structure. To achieve this goal, new methods for constructing multi-arrival wavefronts will be developed and applied to a range of seismic data from Tasmania to produce high resolution images of the crust and upper mantle.
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Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently ....Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.Read moreRead less