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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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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
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National Energy Technology Laboratory (NETL) | Albany, New York | United States | about 12 hours ago
in Zintellect, they must click the unique link in each email request, but will be given the opportunity to copy over what they had previously submitted. All documents must be in English or include