146 citations · 249 across the 3 of their papers we have counts for
3 papers
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…
The role of dynamical polarization of the ligand to metal charge transfer excitations in {\em ab initio} determination of effective exchange parameters
Alain Gellé, Marketa L. Munzarová, Marie-Bernadette Lepetit +1
The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer exci…
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-…