Showing 1 - 3 results of 3 for search '"DFT/TDDFT"', query time: 0.14s Refine Results
  1. 1
    Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate

    Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in Polycarbonate by Xiao Huang, Yuuichi Orimoto, Yuriko Aoki

    Published 2025-04-01
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  2. 2
    Unveiling the ESIPT Luminescence Mechanism of 4′-N,N-Diethylamino-3-Hydroxyflavone in Ionic Liquid: A Computational Study

    Unveiling the ESIPT Luminescence Mechanism of 4′-N,N-Diethylamino-3-Hydroxyflavone in Ionic Liquid: A Computational Study by Jin Yang, Qi Li, Meilin Guo, Lu Yan, Lixia Zhu, Jing Zhao, Guangxiong Hu, Hang Yin, Ying Shi

    Published 2025-03-01
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  3. 3
    Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

    Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102. by Baghdad Science Journal

    Published 2016-06-01
    Subjects: “…"DFT, TDDFT, Ionization potential, electron affinity, energy gap, and UV spectra."…”
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