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    Large-scale molecular simulations of hypervelocity impact of materials 

    Jaramillo-Botero, Andres; An, Qi; Theofanis, Patrick L.; Goddard III, William A. (Elsevier, 2013)
    We describe the application of the ReaxFF reactive force field with short-range distance-dependent exponential inner wall corrections and the non-adiabatic electron Force Field (eFF) for studying the hypervelocity impact ...
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    ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell 

    Merinov, Boris V.; Mueller, Jonathan E.; van Duin, Adri CT; An, Qi; Goddard III, William A. (American Chemical Society, 2014)
    In our study, the Ni/YSZ ReaxFF reactive force field was developed by combining the YSZ and Ni/C/H descriptions. ReaxFF reactive molecular dynamics (RMD) were applied to model chemical reactions, diffusion, and other ...