Author(s): Nicholas Marcella, Shuxiang Zhou, Fernando D. Vila, Nirmalendu Patra, Alexei Kuzmin, Dmitry S. Maltsev, Alexander S. Ivanov, Sheng Dai, Ruchi Gakhar, Kathy Dardenne, Jörg Rothe, Sebastian Couweleers, Anna L. Smith, Simerjeet K. Gill, and Anatoly I. Frenkel
Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge...