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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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Kong, Hong Kong [map ] Subject Areas: Physics / Applied Physics , Atomic Molecular and Optical Physics , Atomic Physics , Atomic, Molecular, and Optical Physics , atomic-molecular-optical physics
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Max Planck Institute for Multidisciplinary Sciences | Gottingen, Niedersachsen | Germany | 3 days ago
spectroscopy in combination with photo-bleaching for the determination of the stoichiometry of the complexes and molecular dynamics. The protocols to prepare physiologically relevant particles will be
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combination of machine learning, classical molecular dynamics, and ground/excited state quantum mechanics/molecular mechanics simulations. Contribute to writing of manuscripts and grant applications. Mentor and
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processes over such an extended time range is a formidable task for conventional molecular dynamics. We have developed a mathematical technique for simulation of phonon transport in nanomaterials based
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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theoretical and computational soft-matter physics and biophysics. The successful candidate will work primarily with Dr. Matej Kanduč on research topics related to molecular dynamics (MD) simulations
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an advantage if you have Experience with advanced simulation techniques for materials research, such as molecular dynamics, coarse-grained modeling, Monte Carlo, and quantum methods. Knowledge of machine
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through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs into active learning frameworks Explore automated dataset
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solutions, protein solutions, charged colloid solutions, and even low-molecular mass salt species. This research opportunity involves phase diagram, structure, and dynamics of polyelectrolyte solutions and