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criteria The candidate should hold a PhD in computational chemistry, materials science, or a closely related field, with strong experience in DFT calculations (preferably periodic systems) and familiarity
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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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optimization methods for catalytic systems, such as highthrouput experimentation (HTE, collaboration with the HTE platform of the CEA Saclay) and DFT computations, and be trained in these techniques if he/she so
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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