Search Results

• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  2025-09-03

  2926 554 Pages:202-208

• Insights into the NHC-Catalyzed Formal [2 + 2 + 2] Cycloaddition of Ketenes with C=S Double Bond of Isothiocyanate

  Wei Zhang, Yang Wang, Linjie Zheng, Donghui Wei & Mingsheng Tang

  2016-04-01

  25152 2078 Pages:59-72

• 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

  24830 2140 Pages:48-58

• Effect of Molecule Coverage on Nitric Oxide Reduction Reaction on Cu(111)

  Haoran Li, Ying Dai, Baibiao Huang, Wei Wei

  2025-03-05

  7588 726 Pages:24-28 Open-access

• First-Principles Investigation of Li+-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium

  Rui‐Feng Lu, An Li, Wei‐Qiao Deng

  2013-02-06

  46556 3094 Pages:27-39

• The Stability of Substituted Benzylpentazoles

  Xiao-Fang Chen, Jian-Hua Bu, Tao Yu, Wei-Peng Lai & Zhong-Xue Ge

  2013-01-01

  29665 2216 Pages:118-123

• Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study

  Wenjie Fan & Wei-qiao Deng

  2013-01-01

  30433 2273 Pages:152-170

• Theoretical Calculation of Vector Correlations of the Reaction D (2S)+HS $\rightarrow$ S+DH

  Yu-Ao Guo, Bo Zhou & Qiang Wei

  2013-01-01

  28289 1961 Pages:315-320

• 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

  27450 4564 Pages:22-35

• Effect of the Delay Time on Photoelectron Spectra and State Populations of Nonadiabatic Coupling Molecule

  Yue-Hua Li & Wei Guo

  2015-03-01

  25644 2047 Pages:103-111

• A Theoretical Study on the Reaction Mechanisms and Stereoselectivities of NHC-Catalyzed [2 + 2] Cycloaddition of Ketene with C=N Double Bond of Isothiocyanate

  Xue Li, Yang Wang, Donghui Wei & Zhongjun Li

  2016-04-01

  24737 2098 Pages:36-47

• Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission

  Can‐Hua Zhou, Zhe Shi, Jing‐Wei Guo, Yu‐Qi Jin

  2013-02-06

  46449 3216 Pages:8-14

• Effects of Functional Group Position on Hole Transporting Properties of Carbazole Derivatives in Perovskite Solar Cells

  Jianyu Cui, Wei Rao, Rongxing He

  2022-05-18

  32035 2184 Pages:96-109

• A Theoretical Research on the Impact of Pyridine Based and Fused Cyclic Based Polymer on the Properties of Donor Polymer for Organic Solar Cells

  Yalin Ran, Xian Peng, Xiaoqin Tang, Xiaorui Liu, Wei Shen, Rongxing He & Ming Li

  2022-05-18

  28165 2117 Pages:121-136

• Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2979 599 Pages:264-273

• 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

  3479 478 Pages:325-330

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

  Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

  2025-12-12

  1705 292 Pages:372-381

• 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

  5083 655 Pages:104-110 Open-access

• Editorial

  Wei-Hai Fang

  2025-03-05

  20672 534 Pages:i-i Open-access

• VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

  Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song

  2026-03-07

  670 208 Pages:37-43

• 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

  25728 2227 Pages:37-45