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workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT
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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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Computational Cost by Machine Learning and DFT-Based Data, Journal of Chemical Theory and Computation, 2024, 20 (16), 7287–7299. Funding category: Contrat doctoral PHD Country: France Where to apply Website https
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simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey
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) computational simulations to understand both the electronic states of enzyme intermediates and the transitions between them. As a joint studentship, around half of the project will be based in Manchester and half
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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-Performance Computing Advanced Know-How in the fields of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | about 1 month ago
tasks # Performing quantum mechanical and ML-based simulations to determine CO2 adsorption energies # Application of self-consistent continuum solvation models to account for solvation effects