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  1. No Access

    Article

    Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

    A microscopic understanding of the processes that lead to hydrogen embrittlement is of critical importance for develo** new generations of high-strength steels. With this article, we provide an overview of i...

    T. Hickel, R. Nazarov, E. J. McEniry, G. Leyson, B. Grabowski, J. Neugebauer in JOM (2014)

  2. No Access

    Article

    Modelling non-adiabatic processes using correlated electron-ion dynamics

    Here we survey the theory and applications of a family of methods (correlated electron-ion dynamics, or CEID) that can be applied to a diverse range of problems involving the non-adiabatic exchange of energy ...

    E. J. McEniry, Y. Wang, D. Dundas, T. N. Todorov… in The European Physical Journal B (2010)