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

  

• 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

• 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

• 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

• First Theoretical Evidence of Blue-Shifted Energy Transfer in Bioluminescence

  Shuangqi Pi, Yanling Luo, Deping Hu, Ya-Jun Liu

  2025-03-05

  DOI:10.4208/cicc.2025.71.01

  7636 598 pp. 61-70 Open Access

• The Quantum Compass Mechanism in Cryptochromes

  Chengye Zou, Ya-jun Liu, Beibei Wang

  2025-10-21

  DOI:10.4208/cicc.2025.185.01

  5124 1448 pp. 311-324

  

• 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

• Mechanism of CO2 Activation by (PNN)Ru(H)(CO) Complex

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  DOI:10.4208/cicc.2013.v1.n2.9

  30010 2206 pp. 191-203

• A Density Functional Theory Study of the Hydrolysis Mechanism of Sulfachloropyridazine

  Yali Liu, Zhijun Shi, Qing Zhang & Mingliang Wang

  2017-05-01

  DOI:10.4208/cicc.2017.v5.n2.3

  25863 2289 pp. 46-62

• Theoretical Study on a Metal-Organic Framework Based on ${\rm \mu}$4-Oxo Tetrazinc Clusters: The Sorption Mechanism for Small Molecule

  Mingxing Zhang, Weihong Mi & Ce Hao

  2013-01-01

  DOI:10.4208/cicc.2013.v1.n3.6

  25408 1858 pp. 269-281

• Straightforward Stepwise Excited State Dual Proton Transfer Mechanism for 9-10-HBQ System

  Jin-Dou Huang, Jing-Yuan Wu, Hao Dong, Peng Song, Jin-Feng Zhao

  2017-05-01

  DOI:10.4208/cicc.2017.v5.n2.1

  26794 3120 pp. 27-36

• 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

• Theoretical Study of the Nitration Mechanism of Furoxan by Dinitrogen Pentoxide

  Junxia Ding, Weipeng Lai & Xiaofang Chen

  2014-02-01

  DOI:10.4208/cicc.2014.v2.n2.2

  24481 2269 pp. 54-60

• 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

• Mechanism for the Inhibition of Dewetting in Polymer Thin Films by Interface Segregation of Single-Chain Nanoparticles

  Zhao Qian, Rui Shi, Zhongyuan Lu, Hujun Qian

  2025-03-05

  DOI:10.4208/cicc.2025.62.01

  7692 614 pp. 42-49 Open Access

• DFT Study of the Catalytic Mechanism for Urethane Formation in the Presence of Basic Catalyst 1,4-Diazabicyclo[2.2.2]Octane

  Zhenhao Wen, Wei Hu, Xuhui Chi, Xiaoxuan Wang, Deyu Tian, Mingliang Wang, Jianhong Liu, Xingang Ma & Aimin Pang

  2014-02-01

  DOI:10.4208/cicc.2014.v2.n1.3

  27450 4566 pp. 22-35

• TD-DFT Study on the pH Related and Site-Specific Quenching Mechanism of 6-Formylpterin

  Lei Liu & Dapeng Yang

  2014-02-01

  DOI:10.4208/cicc.2014.v2.n3.2

  25801 2005 pp. 108-116

• A New Excited-State Intramolecular Proton Transfer Mechanism for C2 Symmetry of 10-Hydroxybenzoquinoline

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2014-02-01

  DOI:10.4208/cicc.2014.v2.n3.3

  26813 1991 pp. 117-130

• 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/TDDFT Investigation of Excited-State Intramolecular Proton Transfer Mechanism of New Chromophore

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2022-05-18

  DOI:10.4208/cicc.2014.v2.n4.3

  23908 1972 pp. 146-157

• Theoretical Study on Sulfoxidation Reactivity by a Nickel Acylperoxo Complex

  Huiling Song, Xiaoqian Zhang, Qing-An Qiao & Yong Wang

  2015-03-01

  DOI:10.4208/cicc.2015.v3.n2.1

  24725 2170 pp. 35-43

• A Theoretical Study on ESPT Mechanism of DALL-AcOH Complex

  Jinfeng Zhao & Yang Yang

  2016-04-01

  DOI:10.4208/cicc.2016.v4.n1.1

  28208 3619 pp. 1-8

• A DFT/TDDFT Investigation on the ESIPT Mechanism of a Novel Sensor BIP

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  DOI:10.4208/cicc.2016.v4.n1.2

  28805 3490 pp. 9-23

• 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