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cond-mat.mtrl-sci2020
Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang +2
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reacta…
cond-mat.mtrl-sci2020
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory
Svenja M. Janke, Mariana Rossi, Sergey V. Levchenko +3
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components…