Search Results

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

  Pengbo Gao, Jing Xie, Quansong Li

  2026-03-07

  559 169 Pages: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

  5199 676 Pages: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

  1689 283 Pages: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

  3466 467 Pages:325-330

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

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

  2025-03-05

  7620 589 Pages:61-70 Open-access

• The Quantum Compass Mechanism in Cryptochromes

  Chengye Zou, Ya-jun Liu, Beibei Wang

  2025-10-21

  5107 1413 Pages: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

  5725 640 Pages:281-288

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

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  30005 2204 Pages:191-203

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

  Yali Liu, Zhijun Shi, Qing Zhang & Mingliang Wang

  2017-05-01

  25856 2280 Pages: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

  25407 1852 Pages: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

  26789 3117 Pages: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

  5076 642 Pages:104-110 Open-access

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

  Junxia Ding, Weipeng Lai & Xiaofang Chen

  2014-02-01

  24478 2267 Pages:54-60

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7689 670 Pages: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

  7675 606 Pages: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

  27448 4559 Pages:22-35

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

  Lei Liu & Dapeng Yang

  2014-02-01

  25798 2000 Pages: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

  26808 1988 Pages: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

  24203 2037 Pages: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

  23906 1965 Pages:146-157

• Theoretical Study on Sulfoxidation Reactivity by a Nickel Acylperoxo Complex

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

  2015-03-01

  24723 2168 Pages:35-43

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

  Jinfeng Zhao & Yang Yang

  2016-04-01

  28207 3608 Pages:1-8

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

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  28802 3482 Pages: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

  24828 2139 Pages: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

  24889 2003 Pages:78-97