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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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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
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using a multiscale numerical approach, from atomistic to large-scale thermomechanical modeling, coupled with micromechanical experiments (see figure below). The master internship and PhD thesis will
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+ 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 PhD candidate to develop and
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of dissertation topics: Development of Machine Learning Frameworks for Reactive Atomistic Materials Modeling (DSP II) Profile of the graduate This Ph.D. program is an interdisciplinary study combining physical
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the Forschungsverbund Berlin (https://www.fv-berlin.de/ ) and the Leibniz Association www.leibniz-gemeinschaft.de . You can find more details on the institute webpage: www.ikz-berlin.de . The Section Fundamental
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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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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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learning-based atomistic simulations to predict (electro)chemical reaction pathways 2. Designing and implementing multi-scale electrochemical simulations combining elementary reaction mechanisms with multi