Search Results

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25725 2225 Pages:37-45

• Theoretical Study of 1, 3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O-Acetylene Using Density Functional Theory (DFT)

  Adib Ghaleb, Adnane Aouidate, Abdelouahid Sbai, Tahar Lakhlifi, Hamid Maghat, Mohammed Bouachrine

  2025-06-19

  3731 518 Pages:13-22

• Computational Investigation into the Enzyme-Catalyzed [4+2] Cycloaddition of Decatromicin

  Wenhao Gu, John Z. H. Zhang

  2025-09-03

  2940 516 Pages:190-201

• Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

  Zehan Ma, Shilu Chen

  2025-09-03

  3001 631 Pages:249-263

  

• 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

  466 154 Pages:83–96

  

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

  Jianhan Liao, Xiaoxin Shi, Ya Gao, Xingyu Wang, Tong Zhu

  2025-10-06

  5756 839 Pages:289-310

• Questionable Excited-State H-Atoms Transfer Mechanism for 7-Hydroxyquinoline•(NH$_3$)$_3$ Cluster

  Yu‐Hui Liu, Sheng‐Cheng Lan

  2013-02-06

  46557 3128 Pages:1-7

• 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

  5217 663 Pages:97-103 Open-access

• Excited-State Decay Paths of Ortho-Terphenyl: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

  Jia-Ling Dai, Rui Zhao, Bin-Bin Xie

  2026-03-07

  532 200 Pages:44-53