Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, ....Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, and robust and efficient algorithms for solving some important nonlinear continuous optimization problems. There is high potential for applications in engineering, business and finance.Read moreRead less
The role of hypohalous acids and related oxidants in the oxidative damage of biological systems: a computational investigation. The aim of this project is to decipher the molecular mechanisms of key reactions involved in oxidative damage to biomolecules. The study will lead to a better understanding of oxidative stress in biological systems and its role in chronic inflammatory disease, heart disease, and cancer.
Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers. Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal st ....Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers. Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal structures. It will achieve this by a substantial enhancement of our novel visualization tools, by improving upon current approaches to the analysis of theoretical and experimental crystalline electron distributions for molecular materials, and by ensuring the widespread availability of resulting software to all researchers.Read moreRead less
Nonlinear optical properties of molecular crystals: An innovative approach to their determination using high-resolution X-ray diffraction data. This project will make a novel contribution towards the creation and optimisation of new optically-active materials, an objective central to future photon science and information technology. By developing and implementing innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, we wil ....Nonlinear optical properties of molecular crystals: An innovative approach to their determination using high-resolution X-ray diffraction data. This project will make a novel contribution towards the creation and optimisation of new optically-active materials, an objective central to future photon science and information technology. By developing and implementing innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, we will obtain in-crystal estimates of the electronic part of molecular (hyper)polarisabilities and related bulk susceptibilities, for crystals of selected important organic nonlinear optical (NLO) materials. The program will exploit advances in CCD technology for X-ray data collection, procedures for electron density and wavefunction fitting, and analysis of molecular dynamics in crystals.Read moreRead less
Optimising Intervention Strategies To Reduce The Burden Of Group A Streptococcus In Aboriginal Communities
Funder
National Health and Medical Research Council
Funding Amount
$856,896.00
Summary
Skin sores are highly prevalent in remote Australian Indigenous communities and can lead to invasive infections and rheumatic heart disease. We will develop mathematical models to understand the transmission of skin sores, allowing us to define the optimal extent (household, community, region), timing and triggers for interventions to interrupt transmission. This will guide public health policy in reducing the prevalence of skin sores and scabies, and their accompanying disease burden.
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Optimal management of corrosion and odour problems in sewer systems. Pollutants in wastewater undergo complex changes in sewers, leading to the production and release of odorous and corrosive compounds. Despite major efforts and expenditure by water utilities to mitigate these problems, odorous emissions from sewers are still commonly occurring in urban areas. Furthermore, the value of public assets is significantly diminished due to sewer corrosion, costing hundreds of millions of dollars a yea ....Optimal management of corrosion and odour problems in sewer systems. Pollutants in wastewater undergo complex changes in sewers, leading to the production and release of odorous and corrosive compounds. Despite major efforts and expenditure by water utilities to mitigate these problems, odorous emissions from sewers are still commonly occurring in urban areas. Furthermore, the value of public assets is significantly diminished due to sewer corrosion, costing hundreds of millions of dollars a year in Australia alone. This project is a major joint effort by the Australian water industry and world-leading scientists to generate advanced knowledge and develop effective technologies for optimal odour and corrosion management in sewers, delivering large social, environmental and economic benefits.Read moreRead less
ARC Research Network for Enabling Human Communication. The Human Communication Network promotes interdisciplinary research in speech, language, and sound by and between humans and machines. The network connects leading and emerging researchers across disciplines, exploits previously unrecognised intersections, supports interdisciplinary graduate training and exchanges, provides database storage infrastructure, and consults with industry and government to set, not follow, research agendas. By ge ....ARC Research Network for Enabling Human Communication. The Human Communication Network promotes interdisciplinary research in speech, language, and sound by and between humans and machines. The network connects leading and emerging researchers across disciplines, exploits previously unrecognised intersections, supports interdisciplinary graduate training and exchanges, provides database storage infrastructure, and consults with industry and government to set, not follow, research agendas. By generating an explosion of new approaches and knowledge, the network will build Australia's reputation as a leader in communication science and technology via advances in automatic speech recognition, distress call monitoring, hearing prostheses, web interfaces, and data retrieval and data mining systems.Read moreRead less
Industrial Transformation Research Hubs - Grant ID: IH130200012
Funder
Australian Research Council
Funding Amount
$2,748,358.00
Summary
ARC Research Hub for Basin GEodyNamics and Evolution of SedImentary Systems (GENESIS). ARC Research Hub for Basin GEodyNamics and Evolution of SedImentary Systems (GENESIS). This Research Hub aims to undertake simultaneous modelling of deep Earth and surface processes, spanning basin scales to individual sediment grains. The Hub will develop and apply cutting-edge basin simulation approaches to transform the seeding and testing of basin exploration models, extending their viability to complex, ....ARC Research Hub for Basin GEodyNamics and Evolution of SedImentary Systems (GENESIS). ARC Research Hub for Basin GEodyNamics and Evolution of SedImentary Systems (GENESIS). This Research Hub aims to undertake simultaneous modelling of deep Earth and surface processes, spanning basin scales to individual sediment grains. The Hub will develop and apply cutting-edge basin simulation approaches to transform the seeding and testing of basin exploration models, extending their viability to complex, inaccessible remote and deep exploration targets. The Hub will fuse multidimensional data into five dimensional basin models (space and time, with uncertainty estimates) by coupling the evolution of mantle flow, crustal deformation, erosion and sedimentary processes, achieving a quantum leap in basin modelling and petroleum systems analysis.Read moreRead less