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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
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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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methods to accelerate the discovery of better catalysts that use less platinum and have improved long-term stability. By combining large-scale density functional theory with machine-learned interatomic
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Fellow will join the Particle, Astroparticle and Cosmology Theory Group at the University of Stavanger, which conducts research in the following areas: QCD at high density and temperature Gravitational
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computational project where you will use a variety of methodologies to produce hierarchal 3D lattice structures, e.g. first principles calculations (density functional perturbation theory), molecular dynamics
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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
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studied using density-functional methods for energy storage applications. Ideal candidates would have a previous 2-year postdoctoral appointment and demonstration of impactful research in the advertised