Suporting Information
收藏Figshare2026-03-11 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Suporting_Information/31424534
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资源简介：
Supporting Information containing ligand binding geometries and surface coverages, optimized structures of ligand-functionalized (CdSe)₃₃ nanoclusters, Cartesian coordinates, orbital-projected density of states (DOS/PDOS), coverage-dependent electronic structure analysis, numerical stability and charge conservation tests for the real-time TDDFT propagation, and linear-response TDDFT excitation data.
创建时间：
2026-03-11
