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. Responsibilities and qualifications The main focus of the job is to do computational research using Density Functional theory calculations to understand spin-mediated promotion effects in heterogeneous catalysis
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will involve both computational predictions and experimental validation. The project will combine density functional theory calculations with machine learning and molecular dynamics simulations
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functional theory for electrolyte systems Predicting interfacial tension of electrolyte systems Benchmarking electrolyte thermodynamic modelling approaches We are looking for academic excellence, and we expect
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. To do so, you will combine atomistic simulations (density functional theory and ab-initio molecular dynamics simulations) with new machine learning models to parameterize machine learning force fields
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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations