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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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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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with fully ab initio theoretical approaches. Due to the project nature, a base requirement for applicants is an interest in simulations of nanosystems using quantum-mechanical methods. Ideally
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magnetometry and EPR spectroscopy, supported by ab initio calculations. For publications relevant to the project see: Nature Chemistry, 2021, 13, 243, and Eur. J. Inorg. Chem., 2022, e202101063. Experience in
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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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(density functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model
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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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approximate simulation methods with highly accurate reference DFT results. This will allow simulation of system sizes that are difficult to treat with fully ab initio theoretical approaches. Due to the project
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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