Search Results

• 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

  5046 571 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

  5495 492 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

  3266 367 Pages:325-330

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

  Wenhao Gu, John Z. H. Zhang

  2025-09-03

  2784 415 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

  1469 164 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

  4912 513 Pages:104-110 Open-access

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7486 540 Pages:13-23 Open-access

• Recent Progress in Autonomous Laboratories for Chemical Synthesis

  Zhenyu Jiang, Yubang Liu, Zhuofeng Ke

  2025-09-03

  3022 654 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

  46260 3225 Pages:99-108

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

  Ezman Karabulut, Emine Aslan & Niyazi Bulut

  2014-02-01

  25454 3066 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

  24106 1995 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

  24738 2107 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

  24789 1980 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

  25605 2202 Pages:37-45

• Theoretical Calculation of Vector Correlations for the Reaction

  Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

  2025-06-19

  3591 428 Pages:23-34

• 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

  2025-06-13

  5024 572 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

  7384 588 Pages:24-28 Open-access

• 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

  3631 442 Pages:13-22

• 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

  46634 3010 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

  46106 2923 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

  28669 1927 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

  28191 1929 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

  28494 1959 Pages:321-327

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

  Jianhan Liao, Xiaoxin Shi, Ya Gao, Xingyu Wang, Tong Zhu

  2025-10-06

  5484 587 Pages:289-310

• Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H(2S)+ClO(2∏) → OH(2∏)+Cl(2P) Reaction

  Chuang Li, Jingmin Kuang, Yujing Zhao & Yanru Huang

  2014-02-01

  24052 2171 Pages:61-68