A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in exc ....A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.Read moreRead less
The fate of dietary selenium in vivo; a direct approach to linking chemical form with biological activity. Dietary selenium supplementation has great potential as a preventative treatment for a range of human health conditions, including cancer, that widely affect the Australian population. However, the adverse effects of such treatments are not fully recognised. This project will increase our knowledge of how selenium compounds are stored and utilised in the body and relate the information to c ....The fate of dietary selenium in vivo; a direct approach to linking chemical form with biological activity. Dietary selenium supplementation has great potential as a preventative treatment for a range of human health conditions, including cancer, that widely affect the Australian population. However, the adverse effects of such treatments are not fully recognised. This project will increase our knowledge of how selenium compounds are stored and utilised in the body and relate the information to clinical observations regarding dietary intake of selenium and other compounds. The new understanding generated will delineate the conditions for safe intake, so that the beneficial effects associated with selenium supplementation may be harnessed more effectively.Read moreRead less
Nanoprobe and Microprobe Spectroscopic Techniques in Drug Design, Probing Mechanisms of Diseases, and Bioinorganic Chemistry. Nanoprobe and microprobe spectroscopic techniques offer unparalleled opportunities to probe the structures and distributions of drugs, carcinogens, and biomolecules in cultured cells and tissues. Such techniques represent new frontiers in understanding in vivo metabolic processes at the molecular level, as well as providing unprecedented information on the metabolism and ....Nanoprobe and Microprobe Spectroscopic Techniques in Drug Design, Probing Mechanisms of Diseases, and Bioinorganic Chemistry. Nanoprobe and microprobe spectroscopic techniques offer unparalleled opportunities to probe the structures and distributions of drugs, carcinogens, and biomolecules in cultured cells and tissues. Such techniques represent new frontiers in understanding in vivo metabolic processes at the molecular level, as well as providing unprecedented information on the metabolism and distributions of pharmaceuticals and toxins involved in the treatment and cause of diseases, such as cancer. This project is aimed at pushing the boundaries of nanoprobe and microprobe (X-ray absorption, SRIXE, PIXE, Raman and two-photon fluorescence) techniques for such applications.Read moreRead less
Molecules as probes of the interstellar medium. It is one of the greatest challenges in Nature is to remotely identify what is in space. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown, implying that there are many more molecules in space than we know about. With a stronger understanding of space chemistry, we could predict what should be there and verify it in the lab. Conversely, identification of these features will provide the tools to u ....Molecules as probes of the interstellar medium. It is one of the greatest challenges in Nature is to remotely identify what is in space. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown, implying that there are many more molecules in space than we know about. With a stronger understanding of space chemistry, we could predict what should be there and verify it in the lab. Conversely, identification of these features will provide the tools to understand interstellar chemistry. In this project we combine skills in spectroscopy and astronomy to make these molecules in the laboratory, measure their spectra and thereby identify unknown molecules in space.Read moreRead less
Optical Spectroscopy of Extraterrestrial Molecules. Space is not empty. In the vast regions between stars is a complex soup of molecules. Some of these molecules get incorporated into meteorites and find their way to Earth where they can be identified. Analysis has yielded amino acids; the building blocks of life, but these molecules do not match what we know about the interstellar regions. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown. ....Optical Spectroscopy of Extraterrestrial Molecules. Space is not empty. In the vast regions between stars is a complex soup of molecules. Some of these molecules get incorporated into meteorites and find their way to Earth where they can be identified. Analysis has yielded amino acids; the building blocks of life, but these molecules do not match what we know about the interstellar regions. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown. Could they be caused by the missing molecules? In this project we combine the skills of three spectroscopists, each expert in different areas, in an attempt to make these molecules in the laboratory, measure their spectra and thereby identify these unknown molecules that are in space.Read moreRead less
Nanomaterials: Probing supramolecular self-assembly at the solution/solid interface. Australia's competitiveness in nanotechnology must be underpinned by fundamental innovation and research. In a "bottom-up" approach to nanomaterials, it is important to understand, for the smallest possible machines that can be produced, how singular molecular components interact with one another, both during the assembly of any device and afterwards as it performs its function. For working devices the molecule ....Nanomaterials: Probing supramolecular self-assembly at the solution/solid interface. Australia's competitiveness in nanotechnology must be underpinned by fundamental innovation and research. In a "bottom-up" approach to nanomaterials, it is important to understand, for the smallest possible machines that can be produced, how singular molecular components interact with one another, both during the assembly of any device and afterwards as it performs its function. For working devices the molecules need to be assembled on a solid surface so that they can work in unison. In this project, in conjunction with researchers at the University of Cambridge, we use the new technique of gel-phase NMR spectroscopy to understand the factors involved as molecular components assemble on the surface of polystyrene beads.Read moreRead less
Supramolecular assembly in photovoltaic electrode design: Studies of ordered porphyrin/acceptor complexes on polythiophene electrodes. This research outlines an improved way to develop dye-sensitised photovoltaic solar cells for the conversion of sunlight into electricity, by increasing the molecular order of the cell components using host, guest interrelationships. As such, it addresses a problem of international concern 'How to reduce greenhouse gas emissions and stop global warming?' since s ....Supramolecular assembly in photovoltaic electrode design: Studies of ordered porphyrin/acceptor complexes on polythiophene electrodes. This research outlines an improved way to develop dye-sensitised photovoltaic solar cells for the conversion of sunlight into electricity, by increasing the molecular order of the cell components using host, guest interrelationships. As such, it addresses a problem of international concern 'How to reduce greenhouse gas emissions and stop global warming?' since solar cells do not produce carbon dioxide. To achieve our goals we draw on the skills of a team of experts from Australia (synthetic organic chemists), New Zealand (polymer and surface chemists) and Italy (photochemist and photophysicist). Such research is very appropriate for regional Australia, especially Central Queensland.Read moreRead less
All-solid-state: new hybrid materials for next-generation lithium batteries. The aim of the project is an economically viable design for “all-solid-state” rechargeable batteries. Eliminating organic liquid electrolytes from lithium-ion batteries will dramatically increase safety, range of operating conditions, lifetimes, and energy density. The key technical challenge is keeping solid-solid interfaces intact over thousands of charge/discharge cycles. We will address this by inserting inorganic i ....All-solid-state: new hybrid materials for next-generation lithium batteries. The aim of the project is an economically viable design for “all-solid-state” rechargeable batteries. Eliminating organic liquid electrolytes from lithium-ion batteries will dramatically increase safety, range of operating conditions, lifetimes, and energy density. The key technical challenge is keeping solid-solid interfaces intact over thousands of charge/discharge cycles. We will address this by inserting inorganic interfacial layers that change smoothly from hard ceramic to flexible glass and back again, through rigorous chemical design and synthetic control. This will reduce the stress that causes mechanical failure, while increasing chemical stability so that the latest generation of high-power electrodes can be brought into service.Read moreRead less
An Integrated Synthetic and NMR Spectroscopic Study of Photochemical Organometallic Bond Activation. Modifications of alkanes and related processes under study will occupy the heart of next generation catalysed chemical processes that may ultimately be used globally on a vast scale. A detailed knowledge of mechanism is the precursor to rational design and improvement of catalysed processes, making them more efficient and greener. This will allow better usage of Australia's natural gas and preci ....An Integrated Synthetic and NMR Spectroscopic Study of Photochemical Organometallic Bond Activation. Modifications of alkanes and related processes under study will occupy the heart of next generation catalysed chemical processes that may ultimately be used globally on a vast scale. A detailed knowledge of mechanism is the precursor to rational design and improvement of catalysed processes, making them more efficient and greener. This will allow better usage of Australia's natural gas and precious metal resources and benefit local chemical companies. Specialized new NMR technology that will greatly aid a wide range of local researchers will be developed to facilitate these studies. The researchers of the future will also be trained.Read moreRead less
Photodissociation Dynamics of Radicals and Molecules. Photodissociation dynamics involves studying fundamental chemical processes that underpin all chemical reactivity. We address three of the important unanswered questions in this field: i) how do the lessons learned from small molecules transfer to larger molecules? ii) can one control chemical reactivity by selecting specific states of the reactant?; and iii) are the dynamics of radicals fundamentally different to stable molecules? We wi ....Photodissociation Dynamics of Radicals and Molecules. Photodissociation dynamics involves studying fundamental chemical processes that underpin all chemical reactivity. We address three of the important unanswered questions in this field: i) how do the lessons learned from small molecules transfer to larger molecules? ii) can one control chemical reactivity by selecting specific states of the reactant?; and iii) are the dynamics of radicals fundamentally different to stable molecules? We will combine expertise in large molecule spectroscopy and photodissociation dynamics with technology in radical production to provide insight into these fundamental questions. Photodissociation dynamics is firmly embedded in photon science and technology.Read moreRead less