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of Prof. Georg Madsen, with regular shorter research stays at Aarhus University. The project combines density functional theory (DFT), machine-learned force fields and atomistic simulations to uncover how
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, transfer learning, uncertainty quantification, multitask learning, or learning from sparse and expensive scientific data. Familiarity with atomistic or molecular-simulation software and interfaces, such as
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National Energy Technology Laboratory (NETL) | Pittsburgh, Pennsylvania | United States | about 2 hours ago
Materials. The learning objectives for this project are: (1) use atomistic simulation software and AI/ML techniques on sensing materials database development, (2) analyze the modeling results, and (3) learn
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the preponderance of surface and finite size effects. This project aims to dynamically track temperature-induced phase transitions at the nanoscale through atomistic simulations. Focusing on metallic alloys and
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; High-throughput automated workflows for atomistic simulations; Atomistic modeling of the structure of materials; Simulation of molecular diffusion and molecular interactions with surfaces and/or
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 25 days ago
the molecular mechanisms responsible for the nuanced signaling paradigms of GPCRs and how they lead to vastly different biological outcomes. Gaining atomistic insights into receptor-ligand interactions will allow
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Eligibility criteria The candidate must have a strong background in materials physics, atomistic simulation, or numerical modeling. Experience in molecular dynamics and handling force fields is required
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closely related quantitative field in hand by the start of the appointment. ● Demonstrated expertise in molecular dynamics simulation and enhanced-sampling techniques (e.g., Gaussian accelerated MD/GaMD
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simulation approaches capable of treating systems containing millions of atomic orbitals. These methods are particularly suited to structurally disordered, amorphous and low-dimensional materials for which
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. • Proven experience in molecular modelling and atomistic simulations of materials. • Proven expertise in designing, running and analysing molecular dynamics simulations. • Experience with electronic