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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

K. Reuter

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Open access Sep 2026

Structural and Chemical Dynamics of Cu/NiO/Cu(100) Surfaces During CO2 Hydrogenation.

Understanding the dynamic restructuring of bimetallic catalysts under reaction conditions is key to improving their performance and stability. Here, we unveil the drastic changes in the structure and surface composition of copper-encapsulated NiO islands supported on Cu(100) during CO2 hydrogenation. Using in situ low-...

M. Prieto, Hao Wan, L. Tănase et al. · 0 citations
Open access Sep 2026

From global optimization to transition state search: an automated workflow for surface reaction barriers

Reaction barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks in heterogeneous catalysis via atomistic simulations. Each transition-state search introduces a high-dimensional configuration space of initial and final-state combinations that must be explored to iden...

Hyunwook Jung, Emanuel Colombi Manzi, Tiago J. Goncalves et al. · 1 citation

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