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

  DOI:10.4208/cicc.2017.v5.n2.2

  25728 2227 pp. 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

  DOI:10.4208/cicc.2018.v6.n1.2

  3735 525 pp. 13-22

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

  Wenhao Gu, John Z. H. Zhang

  2025-09-03

  DOI:10.4208/cicc.2025.133.01

  2951 526 pp. 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

  DOI:10.4208/cicc.2025.196.01

  3022 644 pp. 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

  DOI:10.4208/cicc.2025.282.01

  531 178 pp. 83–96

  

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

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

  2025-10-06

  DOI:10.4208/cicc.2025.153.01

  5778 860 pp. 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

  DOI:10.4208/cicc.2013.v1.n1.1

  46563 3137 pp. 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

  DOI:10.4208/cicc.2025.70.01

  5233 670 pp. 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

  DOI:10.4208/cicc.2025.252.01

  586 216 pp. 44-53