Search Results

• Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study

  Wenjie Fan & Wei-qiao Deng

  2013-01-01

  30314 2226 Pages:152-170

• Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation

  Xu Zhang, Wei Li, Tianqi Wang, Xurong Cao, Lili Zhao

  2025-06-13

  4912 513 Pages:104-110 Open-access

• Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers

  Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang, Hua Geng

  2025-06-13

  5079 543 Pages:111-119 Open-access

• Efficient Implementation of Time-Dependent Density Functional-Based Tight-Bind Method on Multi-Core and GPU System

  Guo-Hong Fan & Ke-Li Han

  2013-01-01

  29787 2206 Pages:124-131

• Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation

  Jian Lei & Rongxing He

  2022-05-18

  28135 2059 Pages:110-120