Search Results

• Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH+→Li++H2 Reaction

  Tiangang Yang, Jiuchuang Yuan, Dahai Cheng, Maodu Chen

  2013-02-06

  47013 3133 Pages:15-26

• Synthesis, Structure Investigation, Spectral Characteristics and Biological Activities of 4-Benzyl-3-(2-Hydroxyphenyl)-1H-1,2,4-Triazole-5(4H)-Thione

  Metin Koparir, Cahit Orek, Naci Ömer Alayunt, Akif Evren Parlak, Pelin Koparir, Kamiran Sarac, Sevgi Durna Dastan, Nevin Cankaya

  2013-01-01

  26087 1938 Pages:244-268

• Molecular Quantum Dynamics: Recent Perspectives

  Fabien Gatti

  2026-03-13

  46 20 Pages:97-123

• Photoinduced Symmetry-Breaking Charge Separation Dynamics of Perylene Diimide Dimers: A Nonadiabatic Dynamics Simulation

  Siyu Xiong, Meijie Jiang, Gaoyi Li, Xiangyang Liu

  2026-03-13

  45 16 Pages:83–96

  

• Revisiting the Photo-Induced Paternò-Büchi Reaction Mechanism by MS-CASPT2 Method

  Pengbo Gao, Jing Xie, Quansong Li

  2026-03-07

  178 69 Pages:54-62

  

• VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

  Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song

  2026-03-07

  170 71 Pages:37-43

• State-Specific Treatment of Solvent Effect on Excited States in Organic Photoredox Catalysis

  Jiayi Liang, Jingheng Deng, Shuming Bai

  2026-01-24

  538 274 Pages:1-11 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

  5182 588 Pages:111-119 Open-access

• Effects of Functional Group Position on Hole Transporting Properties of Carbazole Derivatives in Perovskite Solar Cells

  Jianyu Cui, Wei Rao, Rongxing He

  2022-05-18

  31990 2161 Pages:96-109

• Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide

  Haohao Zhang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen, Yanli Zeng

  2025-06-13

  5136 607 Pages:97-103 Open-access

• Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib

  Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

  2025-12-12

  1589 208 Pages:372-381

• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  2025-09-03

  2841 481 Pages:202-208

• 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

  4997 559 Pages:104-110 Open-access