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. Correlated experimental, ab initio and multi-scale techniques are central to our mission: Development and application of advanced simulation techniques to explore and identify the fundamental structures and
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of unconventional superconductors’ with Professor Michele Governale (Victoria University of Wellington) ‘From ab initio characterisation to simulation of molecular 'synapses' for neuromorphic computing’ with
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Qualifications Familiar with Ab-initio calculation packages (VASP(plane wave basis set), JAGUAR(Gaussian basis sets), CRYSTAL(hybrid DFT with Gaussian basis sets)), MD simulation software (LAMMPS), bond-detecting
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sensing, to improve worker/operator safety. This project will focus on using density functional theory calculations and ab initio molecular dynamics simulations. The project is a collaboration with Dr
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into interfacial thermal transport. The goals are to: run ab-initio molecular simulations to sample relevant nanomaterial/liquid interfaces. construct new MLPs by using generated data from 1. and validate them. use
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distribution, and kinetic parameters for step reactions. Revealing catalyst electronic structures and reaction energy barriers using ab initio calculations. Significance To date, over 70% of electricity in
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations