quantum mechanics, molecular electronics, molecular photovoltaics
My research focuses on molecules for use in functional devices through exploitation of their spectroscopic and/or electrical properties. This includes systems from natural photosynthetic apparatii to molecular wires, molecular memories, quantum computers, and artificial photovoltaic systems. Quantum-mechanical simulation techniques are used to study vibrational and/or electronic spectra, structure, and motion of large systems, as well as experimental scanning-tunnelling microscopy.
Deploying quantum-mechanical methods in protein X-ray crystallographic refinement
The availability of protein structures determined from X-ray diffraction data has revolutionized biochemistry but low quality methods are always used to add molecular information to the observed low-resolution data. In this project quantum chemical techniques will be applied to re-refine some already well characterized structures.
Structure and function of plant photosystem-I
The most recently obtained X-ray scattering data of photosystem-I (15000 atoms) will be enhanced by quantum-chemical optimization. The spectroscopy of the system will then be predicted and models developed to interpret time-resolved fluorescence spectra, keeping track of coherent and incoherent energy transfer processes preceding fluorescence.
Modelling and/or experimental studies of the rates of exciton transport and conversion, charge separation, charge transport, and charge recombination in model molecules of natural photosynthesis and organic photovoltaic devices
Natural and artificial photosynthetic systems share many key features, and molecules synthesised by Professor Crossley and studied spectroscopically by Associate Professor Schmidt include all essential features. Both pure research projects are available and projects focused on developing new organic solar-cell devices.
Modelling and/or experimental scanning-tunnelling microscopy studies
Molecular memories and organic solar cells rely on interfaces between molecules and metallic surfaces. Atomic-resolution structures of such interfaces will be measured and/or modelled, providing critical information required for device construction and verification. The focus will be on following self-assembly of monolayers by in-situ polymerization to stabilize the layer.
Coherence of vibrational motions during electron transport
Theories of electron transport in biology, chemistry, and electronic devices assume either that decoherence is extremely fast or conversely that it is extremely slow. Methods will be developed for the common scenario in which the decoherence rate is similar to that of the electron transfer process itself.
For further information, please contact:
School of Chemistry
University of Sydney NSW 2006
Phone: +61 2 9351 4417