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cond-mat.mtrl-sci2021
Neighborhoods and Functionality in Metals
Malavikha Rajivmoorthy, Timothy R. Wilson, M. E. Eberhart
The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle,…
cond-mat.mtrl-sci2020
Nearsightedness of Crystalline Materials and Intergranular Embrittlement
M. Rajivmoorthy, T. R. Wilson, M. E. Eberhart
Our quest to design materials often envisions as a first step the conceptual decomposition of a material into meaningful atomic scale neighborhoods. The performance of the monolith…