Supporting dataset: Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory
收藏NIAID Data Ecosystem2026-05-10 收录
下载链接：
https://figshare.com/articles/dataset/Supporting_dataset_Discovery_of_tunable_and_soluble_organic_emitters_for_solid-state_lasers_with_a_self-driving_laboratory/30015544
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资源简介：
Datasets related to the paper "A self-driving lab for discovering tunable and soluble organic lasers".
1. natural_transition_orbital.zip
Natural transition orbital visualization (natural_transition_orbital/*/*.png) and fragment-based NTO density analysis (natural_transition_orbital/nto_orbital_density_summary.xlsx)
2. optimized_xyz_s0.zip
252 oligomer geometry optimized at ground state and their trajectory (optimized_xyz_s0/*.xyz, optimized_xyz_s0/*_trj.xyz)
3. HPLC_metadata.zip
Raw HPLC metadata
4. DFT_output_example.zip
DFT calculation output example of "SP001"
创建时间：
2026-03-28
