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simulations to study ion transport mechanisms, interfacial chemistry, and membrane stability. The researcher will develop structure–property relationships and work closely with experimental partners to validate
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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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/parameterisation using molecular mechanics methods, and analysis of bulk and interfacial properties; (iv) proficiency in Python programming, particularly for data analysis, workflow automation, and simulation setup
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