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
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
Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batt ....Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batteries by utilising ionic liquids to stabilise radicals. Intended outcomes of the project include improved efficiency of flow batteries that can store energy from widely used solar panels. This should provide significant benefits to Australia’s effort to switch to renewable energy technologies. Read moreRead less