Search Results

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

  Pengbo Gao, Jing Xie, Quansong Li

  2026-03-07

  DOI:10.4208/cicc.2025.340.01

  620 203 pp. 54-62

  

• Computational Study on the Reaction Mechanism of LigW-Catalyzed Carboxylation of Monohydroxybenzoic Acids

  Qinrou Li, Shiqing Zhang, Wei Wang, Hao Su, Xiang Sheng

  2025-11-03

  DOI:10.4208//cicc.2025.212.01

  3482 479 pp. 325-330

• The Data-Centric Paradigm in Synthetic Chemistry: AI Reaction Modeling Needs More than Reactant-Product Pairs

  Mingjun Yang, Peiyu Zhang

  2025-10-06

  DOI:10.4208/cicc.2025.147.01

  5740 656 pp. 281-288

• 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

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

  Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

  2025-12-12

  DOI:10.4208/cicc.2025.203.01

  1708 295 pp. 372-381

• DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex

  Zhi-Bo Yang, Xin Lu, Miao-Miao Li, Han-Xiao Guo, Si-Xiang Chen, Rong-Zhen Liao, Ying-Ying Li

  2025-06-13

  DOI:10.4208/cicc.2025.49.01

  5214 687 pp. 145-151 Open Access

• 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

  DOI:10.4208/cicc.2025.85.03

  5088 657 pp. 104-110 Open Access

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  DOI:10.4208/cicc.2025.26.01

  7715 684 pp. 13-23 Open Access

• 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

• Effects of the Reagent Vibrational Excitation on the Stereodynamics of the Reaction C(3P) + CH(X2∏) → C2 + H

  Jia Liu, Meishan Wang, Chuanlu Yang, Mingxin Wang, Xiaolin Sui & Zhenhua Gao

  2022-05-18

  DOI:10.4208/cicc.2014.v2.n4.2

  24204 2041 pp. 137-145

• A DFT Study on the Reaction Mechanisms of N-Heterocyclic Carbene Catalyzed Homodimerization of Styrenes

  Wei Wang, Yang Wang, Donghui Wei, Yan Qiao & Mingsheng Tang

  2016-04-01

  DOI:10.4208/cicc.2016.v4.n2.2

  24830 2140 pp. 48-58

• The Dynamics of the Reaction of LiH (X1Σ+) with H(2S) on a New Potential Energy Surface

  Zhen Wang, Meishan Wang, Xiaoguang Ma, Chuanlu Yang & Pengfei Wang

  2016-04-01

  DOI:10.4208/cicc.2016.v4.n3.2

  24891 2008 pp. 78-97

• 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

• 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

  

• 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

• 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