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. Advisers name email phone Carelyn E. Campbell carelyn.campbell@nist.gov 301.975.4920 Description First principles electronic structure methods such as density functional theory (DFT) are crucial
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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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electrocatalysts. Main 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
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of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and
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UnitedKingdomTime) Position Description: Apply Position Description We invite talented and motivated applicants for PhD and Postdoc positions in the group of Haowei Xu (https://www.haoweixu.com/ ) at the Department
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implement a software engine that automates fault model generation, evaluation, and management. Design and implement advanced test generation methodologies (e.g., test algorithms, Design-for-Test (DfT), Memory
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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, experimental data bases and materials data bases together with novel AI tools. Where to apply Website https://auspire.eu/research-team/icn2-pf1-call-2/ Requirements Research FieldChemistryEducation LevelPhD
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DFT and MD calculations to validate and refine top-ranked molecular candidates. Deliver ranked shortlists and detailed property reports to guide experimental synthesis and testing. Work closely with