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for accurate phase predictions, offering opportunities for method development with broad, long-term impact. Not only will you gain insights into fundamental atomistic properties of alkali metals, but you'll also
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will focus on the atomistic simulation of mineral oxide/liquid water interfaces that are of relevance to solar fuel production, decontamination of soil and geochemical transformations. The simulations
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Simulation Group at ICN2 conducts cutting-edge research in computational materials science, focusing on electronic structure methods, atomistic simulations, and multiscale modelling. The group develops and
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this aim, atomistic simulations will be used in combination with state of the art approaches for computing Gibbs free energies, such as thermodynamics integration [4] or umbrella sampling [5]. The atomic
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Description at the Leibniz-Institut für Kristallzüchtung is looking for a PhD Student (m/f/d) for the topic: “Kinetic Monte Carlo Simulations for the Homoepitaxy of Ga2 O3 ” Ga2 O3 is a highly promising
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synthesis and assembly of concrete PCMs. RecyWax+ offers a PhD position for molecular-dynamics simulations of novel PCM systems for thermal storage. Recywax+ is supported within the Dutch Research Council NWO
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nonequilibrium conditions at different length and time scales. Complementary, the candidate will be involved in the comparison between experiments and molecular dynamics simulations of the atomistic dynamics
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their targets are simulated at the atomistic level. The most widely-used tool for this are molecular mechanics force fields, such as those developed by the Open Force Field Initiative [https://doi.org
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atomistic simulations, however these suffer from inconsistent accuracy, particularly for fluoride-containing salts and complex mixtures. On the other hand, ab-initio simulations which explicitly handle
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learning-based atomistic simulations to predict (electro)chemical reaction pathways 2. Designing and implementing multi-scale electrochemical simulations combining elementary reaction mechanisms with multi