The DFT+U dilemma in single-atom catalyst modeling: erroneous spin states and d-orbital localization
收藏Figshare2025-12-22 更新2026-04-28 收录
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https://figshare.com/articles/dataset/The_DFT_U_dilemma_in_single-atom_catalyst_modeling_erroneous_spin_states_and_d-orbital_localization/30931223
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资源简介：
Using DFT+U to model the electronic structure of single-atom catalysts (SACs), particularly the orbital order, spin, and charge of d-orbitals.
创建时间：
2025-12-22
