Computational dataset supporting “Theoretical Design and Performance Study of Dual-Functional Photosensitizers for Photothermal/Photodynamic Therapy Based on Pyrrole-Based Ethylene Derivatives”
收藏DataCite Commons2026-02-02 更新2026-05-05 收录
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https://www.scidb.cn/detail?dataSetId=303172e60219489cbae5e9cec81bfb68
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资源简介：
This dataset supports the theoretical research paper titled 'Theoretical Design and Performance Study of Dual Functional Photosensitizers for Photothermal/Photodynamic Therapy Based on Pyrrole Based Ethylene Derivatives'. This study aims to explore the regulatory mechanism of cyanide substitution on the dual functional phototherapy performance of pyrrole ethylene derivatives (DPyE and DPyE DCN) through density functional theory (DFT/TD-DFT) system.
提供机构：
Science Data Bank
创建时间：
2026-02-02
