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computational methodologies, ranging from atomistic and electronic-structure–based materials modeling and characterization, via machine-learning and high-throughput methods, to ab initio calculation
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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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Number: 30648 Posting Number: S06699P Job Description: Candidate will work on DFT and atomistic simulation study and experimental development of battery cathode materials in close collaboration between
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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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challenging. We seek to address this measurement problem by developing a coherent strategy for integrating inputs from several critical experimental techniques to perform fully atomistic structural refinements
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. Developing workflows and machine learning algorithms to accelerate catalyst design (optional). Group: Atomistic & Molecular Modelling for Catalysis Group Requirements Specific Requirements PhD in Chemistry
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different types of simulations at different scales. For the atomic level, you will use atomistic molecular dynamics simulations, which are so expensive computationally that supercomputers are needed
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collaboration with leading experts in chemical synthesis, advanced characterization, and atomistic simulations. Located in the Zurich Area, Empa offers outstanding infrastructure, a broad interdisciplinary
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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
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with faculty working across numerous scales from atomistic to global, and across disciplines in civil and systems engineering, that share a collective desire to bring engineering solutions to society's