Articles

• Editorial

  Wei-Hai Fang

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  20235 398 Pages:i-i Open-access

• Therapeutic Potential and Mechanistic Insights of Sunflower Receptacles’ Essential Oil Against Gout: An In-Depth Molecular Study

  Kaiyu Wang, Xue Bai, Hengzheng Yang, Kaifeng Liu, Lu Han, Wannan Li, Weiwei Han

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  244 133 Pages:1-12 Open-access

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

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  262 136 Pages:13-23 Open-access

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

  Haoran Li, Ying Dai, Baibiao Huang, Wei Wei

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  241 142 Pages:24-28 Open-access

• Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study

  Jiajie Du, Xueqing Gong

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  236 128 Pages:29-36 Open-access

• Contributions of Vibronic Couplings to Photoelectron Spectroscopy in a Dimer: The Case of an Organic Mixed-Valence System

  Xiankai Chen

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  239 106 Pages:37-41 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

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  256 133 Pages:42-49 Open-access

• AI4NLO: An Integrated Data Platform for Machine Learning-Driven Exploration of Inorganic Nonlinear Optical Materials

  Zhaoxi Yu, Shubo Zhang, Ding Peng, Zhan-Yun Zhang, Yue Chen, Lin Shen

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  256 131 Pages:50-60 Open-access

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

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

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  238 118 Pages:61-70 Open-access

• First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction

  Zehai Zhang, Lei Tao, Shixuan Du

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  254 137 Pages:71-80 Open-access

• Enhancing Optoelectronic Properties of Quasi-2D Ruddlesden–Popper Perovskites via Pseudo–Halogen Doping: A First–Principles Study on Cs₂Pb(SCN)₂Br₂

  Peng Xiong, Jia-Ming Li, Zhi-Mi Zhang, Zhong-Yuan Wang, Jian Wu, Chuan-Jia Tong

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  265 123 Pages:81-87 Open-access