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Field
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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the study of nucleation mechanisms, the analysis of out-of-equilibrium energy and thermodynamic balances, and the validation of results by comparison with experimental data and atomistic simulations
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selectivity and permeability and ultrahigh water permeability combined with high salt rejection. The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel
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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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. The Department of Chemistry and Materials Science is looking for: A Doctoral Researcher (PhD student) in Machine Learning for Surface Structures The Data-driven Atomistic Simulation (DAS) group, led by
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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application
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atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
Temporary contract | 14 + 22 + 14 months | Belvaux Are you fascinated by data-driven atomistic simulations for materials science? So are we! Come and join us. We seek a highly motivated and capable
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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