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
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
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 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
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.
Stock Identification And Discrimination Of Mulloway In Australian Waters
Funder
Fisheries Research and Development Corporation
Summary
Objectives: 1. Investigate population structure of mulloway, Argyrosomus hololepidotus, to determine whether mulloway in Australian waters belong to one large inter-breeding population throughout their range or whether 2 or more separate stocks exist.
Shark Futures: A Report Card For Australia's Sharks And Rays
Funder
Fisheries Research and Development Corporation
Funding Amount
$199,997.20
Summary
With growing concerns for the status of shark and ray populations world-wide, and increasing pressure to ensure Australia’s 320 species are effectively managed and conserved, there is a need for decision makers in government to have access to comprehensive and accurate information. One of the greatest challenges for the sharks and rays is that more than any other taxa they exist across the spectrum of interests from sustainable fisheries resources to threatened species requiring conservation. Fu ....With growing concerns for the status of shark and ray populations world-wide, and increasing pressure to ensure Australia’s 320 species are effectively managed and conserved, there is a need for decision makers in government to have access to comprehensive and accurate information. One of the greatest challenges for the sharks and rays is that more than any other taxa they exist across the spectrum of interests from sustainable fisheries resources to threatened species requiring conservation. Further complicating the assessment and management of these species is the fact that many species ranges extend beyond Australia’s territorial waters, where management is implemented differently and populations may be in very different states. Australia’s abilities both in management of its sharks and rays, and the science that underpins it, are recognised as world-leading. Despite this there remain many challenges that face our sharks and rays, but they may not always be those that are faced by other nations in our region. Currently the available information is fragmentary and difficult to access, and most assessment is focused on only a few species targeted by fisheries. The growing information needs of initiatives such as Shark-Plan 2, CITES, CMS, ESD, WTO and EPBC listing struggle to be met because of the lack of a synthesis of information across this group. Locally relevant information on the status of sharks and rays, and the synthesis of knowledge about them, will thus be critical to addressing the challenges that face this group in Australian waters. Objectives: 1. To synthesise available information on sharks and rays in Australian waters 2. To produce a report card on the status of Australia’s sharks and rays Read moreRead less