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Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
(Computational Materials Science, 2014-12-31)
The reaction mechanism of producing hydrogen via water splitting on the different surfaces of cubic silicon carbide (3C-SiC), the adsorption energy and the activation energy have been studied here by using density functional ...
Computer software for understanding resonances and resonance-related phenomena in chemical reactions
(Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2014-12-31)
In numerical modelling of chemical reactions one calculates the scattering matrix for the required values of energy and angular momentum. Having done so, one still faces the non-trivial task of extracting detailed information ...