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Stricker, M.: Die Übertragung von mikrostrukturellen Eigenschaften aus der diskreten Versetzungsdynamik in Kontinuumsbeschreibungen. Dissertation, KIT, Karlsruhe, Karlsruhe, Germany (2017)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…