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
Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the prese ....Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the presence of nearby charge, or to acquiring charge themselves. Understanding the nature of these attractions, and the structural changes that they induce eventually results in more accurate computer models. This has relevance to fields that include the architecture of proteins, recognition of signaling molecules in the brain, and drug development.Read moreRead less
Double resonance spectroscopy for astrochemistry. We will use advanced laser techniques to probe simulated astrophysical environments with a view to identifying molecules in space. The types of molecules under study are also of direct relevance to other fields such as combustion, and will reveal details of the chemistry of pollution and atmospheres.
Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in funda ....Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in fundamental chemistry are anticipated, and this project is expected to benefit Australia's participation in related high-end technology industries.Read moreRead less
Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures wi ....Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures will be developed for disruptive new technologies in molecular memory and logic design, as well as in the design of biomimetic solar cells. These developments could lead to new Australian electronics industries and an order of magnitude reduction in the production cost of solar electricity.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0237958
Funder
Australian Research Council
Funding Amount
$133,000.00
Summary
An enclosive flow Cooling cell for spectroscopic studies. We wish to install a low temperature absorption cell that will be coupled to high resolution spectrometer systems operating in the infrared, visible and ultra-violet regions of the spectrum. This will enable us to further develop techniques for the study of the structures, dynamics and kinetics of molecules of biological and atmospheric significance. This will lead to a better understanding of the structures, dynamics and reaction kinetic ....An enclosive flow Cooling cell for spectroscopic studies. We wish to install a low temperature absorption cell that will be coupled to high resolution spectrometer systems operating in the infrared, visible and ultra-violet regions of the spectrum. This will enable us to further develop techniques for the study of the structures, dynamics and kinetics of molecules of biological and atmospheric significance. This will lead to a better understanding of the structures, dynamics and reaction kinetics of these species and in the case of atmospheric species also provide molecular parameters required for atmospheric monitoring.Read moreRead less
The role of low-energy excited states in solar-energy capture. This project aims to determine the nature and role of the lowest-energy excited states in most natural photosynthetic reaction centres and light-harvesting complexes. The lowest-energy states of bacterial reaction centres are critical to function and are used as a paradigm in artificial organic solar-energy capture, but for most photosystems their nature remains unknown. The project aims to answer the critical question of why they do ....The role of low-energy excited states in solar-energy capture. This project aims to determine the nature and role of the lowest-energy excited states in most natural photosynthetic reaction centres and light-harvesting complexes. The lowest-energy states of bacterial reaction centres are critical to function and are used as a paradigm in artificial organic solar-energy capture, but for most photosystems their nature remains unknown. The project aims to answer the critical question of why they do not actually prevent function. It is expected that both the outcomes obtained and techniques developed will be directly relevant to solar-energy device design. The project will apply five existing, complimentary and purposely built spectrometers as well as quantum electronic and nuclear simulation techniques to identify and characterise three key systems.Read moreRead less
Shape-Shifting Molecules: Photoisomerization Action Spectroscopy. This project aims to examine molecules that change shape in response to light in order to gain insight into the biological processes they control. Many biological systems, including the human visual apparatus and bacterial photosynthesis, depend on molecules that change shape in response to light. The project plans to probe shape-shifting molecules with laser light while they are propelled through gas by an electric field. Light-i ....Shape-Shifting Molecules: Photoisomerization Action Spectroscopy. This project aims to examine molecules that change shape in response to light in order to gain insight into the biological processes they control. Many biological systems, including the human visual apparatus and bacterial photosynthesis, depend on molecules that change shape in response to light. The project plans to probe shape-shifting molecules with laser light while they are propelled through gas by an electric field. Light-induced changes in molecular shape produce detectable variations in drift speed. The ensuing knowledge would help calibrate computational approaches for predicting molecular function. It would also establish foundations for understanding essential biological molecules, including retinals, carotenes and peptides, and for developing new light-activated molecular motors and switches.Read moreRead less
Ions in the Fire: Laser Spectroscopy of Cryogenically Cooled Molecular Ions. This project will combine sophisticated laser and mass spectrometric techniques to probe the structure and function of cryogenically cooled biological molecules that are the core operational units for vision, photosynthesis and protein labelling. Knowledge gained from the project will be used to calibrate modern computational approaches to describing and predicting molecular function. It is expected that the project wil ....Ions in the Fire: Laser Spectroscopy of Cryogenically Cooled Molecular Ions. This project will combine sophisticated laser and mass spectrometric techniques to probe the structure and function of cryogenically cooled biological molecules that are the core operational units for vision, photosynthesis and protein labelling. Knowledge gained from the project will be used to calibrate modern computational approaches to describing and predicting molecular function. It is expected that the project will provide foundations for understanding and optimising the biological systems upon which life depends, and for developing new light-activated molecular devices including molecular motors, switches and energy harvesting systems.Read moreRead less
Seeing chemical reactions: Electron pairing and energetics along pseudo-reaction pathways from high-resolution X-ray diffraction data. This project aims to see the electron pairs in chemical reactions by extending high-resolution X-ray diffraction experiments on molecules frozen along their reaction pathway. This knowledge will help chemists to control a desired chemical synthesis leading to new prospects in drug design or material science.