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Computational and Theoretical Chemistry
The School of Chemistry is a centre for Theoretical Chemistry in Australia. Computational and Theoretical Chemistry provides fundamental insights into the structures, properties and reactivities of molecules, and the liquid and solid phases they can form. These techniques, and the insights they provide, are used extensively in understanding a wide range of chemical processes and applications including reaction mechanisms, drug design, industrial catalysts, pollution control, and the design of new materials.
Email enquiries: enquiries@chem.usyd.edu.au
Contact:
| Researcher |
Area
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| A/Prof Phil Attard |
Thermodynamics and statistical mechanics. Mathematical modelling. Computer simulation, integral equation, and asymptotic methods. Inhomogeneous, colloidal, and non-equilibrium systems. Maximum entropy approaches.
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| Dr George Bacskay |
Quantum Chemistry: Theory, Computational methods and applications, Potential energy surfaces: chemical reactions and vibrational frequencies
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| A/Prof Adam Bridgeman |
Computational inorganic chemistry
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| Prof Trevor Hambley |
Drug design, Molecular mechanics of metal complexes
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| Prof Peter Harrowell |
Statistical mechanics, Nucleation crystal growth, Computer simulation methods, Theory of highly cooperative dynamics
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| Dr Toby Hudson |
Computational materials chemistry: microscopic relaxation mechanisms, crystal nucleation, structural search and optimisation, Monte Carlo methods.
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| Dr Meredith Jordan |
Potential energy surfaces for chemical reactions, Quantum and classical dynamics in chemical systems, The theoretical interpretation of photodetachment and photodissociation spectra
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| Prof Leo Radom |
Computational quantum chemistry. Structural and mechanistic chemistry
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| Prof Jeff Reimers |
Solvent efffects on molecular properties, Interpretation of infrared and electronic spectra, Electroabsorption spectroscopy, Structure and function of photosynthetic reaction centres, Design and operational principles of molecular electronic devices
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| Dr Tim Schmidt |
ab initio calculatioins relating to optical spectroscopy |
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