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

  

• 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

  5217 663 Pages:97-103 Open-access

• 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

• 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

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

  Wenhao Gu, John Z. H. Zhang

  2025-09-03

  2940 516 Pages:190-201

• 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

• 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

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7689 670 Pages:13-23 Open-access

• Recent Progress in Autonomous Laboratories for Chemical Synthesis

  Zhenyu Jiang, Yubang Liu, Zhuofeng Ke

  2025-09-03

  3285 968 Pages:226-242

• Collision Energies Effect on Cross Sections and Product Alignments for the D+DS Reaction

  Yahui Guo, Fengyun Zhang, Hongzhang Ma

  2013-02-06

  46371 3294 Pages:99-108

• Quantum Wave Packet Dynamics of the N(2D)+H2 Reaction

  Ezman Karabulut, Emine Aslan & Niyazi Bulut

  2014-02-01

  25550 3123 Pages:36-46

• 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 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

• 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

  25725 2225 Pages: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

  3731 518 Pages:13-22

• 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

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

  Haoran Li, Ying Dai, Baibiao Huang, Wei Wei

  2025-03-05

  7571 702 Pages:24-28 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

  532 200 Pages:44-53

  

• Theoretical Calculation of Vector Correlations for the Reaction

  Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

  2025-06-19

  3691 511 Pages:23-34

• An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces

  Ai‐Jie Zhang, Jian‐Feng Jia, Hai‐Shun Wu

  2013-02-06

  46745 3071 Pages:40-51

• Five New Ab Initio Potential Energy Surfaces for the O(3P,1D)+H2 System

  Pei‐Yu Zhang, Shuang‐Jiang Lv

  2013-02-06

  46225 3005 Pages:63-71

• The Stereodynamics Study of the Reaction S+H2 (v = 0-3, j = 0, 2, 4, 6) $\rightarrow$ SH+H

  Guang-Ling Shan, Mei-Shan Wang & Chuan-Lu Yang

  2013-01-01

  28765 1953 Pages:307-314

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

  Yu-Ao Guo, Bo Zhou & Qiang Wei

  2013-01-01

  28288 1959 Pages:315-320

• The Effects of Reagent Rotation on the Stereodynamics of O (1D)+HCl $\rightarrow$ ClO+H Reaction at a Hyperthermal Collision Energy

  Mei-Hua Ge, Huan Yang & Yu-Jun Zheng

  2013-01-01

  28588 1982 Pages:321-327