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, the postdoctoral researcher will be responsible for contributing to the development of advanced methodologies for predicting crystal structures (CSP) based solely on their chemical composition and atomistic modeling
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. In this project, we aim to develop digital tools combining density functional theory (DFT) and machine learning (ML) to accelerate the in-silico design of solid catalysts for the DA process. - Perform
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Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No Offer Description The postdoctoral researcher will have the primary
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Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No Offer Description This one-year postdoctoral project aims to use multi scale atomic simulation
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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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, 7503–7507 (2015) • collaborate with theoreticians at CEMES to compare experiments with the band structure first-principles calculations based on the density functional theory (DFT). The National Intense