Unraveling the Ligand Effect on Acrolein Hydrogenation on Pd(111): Insights from First- Principles Calculations
收藏DataCite Commons2025-10-10 更新2026-05-04 收录
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https://etsin.fairdata.fi/dataset/9260bbca-2af9-4eb1-9697-619fe1d4f07d
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资源简介：
This archive constains the optimized structures for reactans, intermediates, products and transitions states on the Pd111, OP-Pd111 and NB-Pd111 surfaces discussed in the main article. All the trajectories are in the ASE ”traj”-format.
提供机构：
Timo Weckman
创建时间：
2025-10-10
