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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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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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approaches for constructing 2D heterostructures for DFT calculations Develop, implement, and apply new approaches for constructing 2D heterostructures; compare the results obtained with reference methods
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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
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criteria Prior expertise in the application of DFT and/or expertise in classical and ab initio molecular dynamics techniques for modeling properties and/or reactivity in solution. Website for additional job