146 citations · 249 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2019★ 146 cited
Artifcial-intelligence-driven discovery of catalyst \textit{genes} with application to CO2 activation on semiconductor oxides
Aliaksei Mazheika, Yanggang Wang, Rosendo Valero +5
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-prop…
cond-mat.mtrl-sci2002★ 64 cited
The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations
Coen de Graaf, Iberio de P. R. Moreira, Francesc Illas +2
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-…