Computational Design and Theoretical Properties of WC3N6, an H-Free Melaminate and Potential Multifunctional Material.
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DOI: 10.1021/jacs.3c00631
Abstract: By means of first-principles theory, existence, synthetic conditions, and structural as well as physicochemical properties have been predicted for the first hydrogen-free melaminate salt of the composition WC3N6. We find at least two energetically favorable… read more here.
Keywords: theoretical properties; properties wc3n6; computational design; design theoretical ... See more keywords