2026-10-12T17:28:43Z https://www.scidb.cn/oai

10.57760/sciencedb.36660 2026-02-02T17:22:46Z

2026-02-02 Computational dataset supporting “Theoretical Design and Performance Study of Dual-Functional Photosensitizers for Photothermal/Photodynamic Therapy Based on Pyrrole-Based Ethylene Derivatives” doi:10.57760/sciencedb.36660 en 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.  Density Functional Theory (DFT) Calculations; Pyrrole-Ethylene Derivatives; Dual-Modal Phototherapy (PTT/PDT); Type-I Photosensitizer; Cyano Substitution Effect Xiaojun Tan PUBLIC https://creativecommons.org/licenses/by-nc/4.0/ dataset Science Data Bank