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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
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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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of attoseconds to femtoseconds. The project will involve working with first principles time dependent density function theory (TD-DFT, as implemented in the Elk code) [1-3]. A background including experience in
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, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD. Additional information: Application date: Priority consideration will be given to candidates who apply by March 13, 2026. Applications will be accepted
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Max Planck Institute for Extraterrestrial Physics, Garching | Garching an der Alz, Bayern | Germany | 2 months ago
(molecular dynamics, DFT, and coupled cluster methods). CAS hosts experimentalists, observers, and theoreticians who investigate together the chemical and physical evolution of the interstellar medium and star
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theory, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD. Additional information: Application date: Priority consideration will be given to candidates who apply by March 13, 2026. Applications will be
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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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strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
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for new catalyst compositions using DFT-calculations. Qualifications The successful candidate is well-motivated, hardworking, and willing/able to work as part of a team. The candidate should have a PhD
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computational physics, particularly ab initio calculations (including DFT). Experience with machine learning is highly preferred. Ability to work independently and as part of a team. Good written and oral