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• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7711 681 Pages:13-23 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

• Adsorption of Some Pteridine-Based Compounds on Fe (110) Surface and Potential for Corrosion Inhibition: Quantum Computations Molecular Dynamics Simulations

  Ekemini Ituen, Godstime Chuwkudike, Ubong Essien, Bright Daniel, Prince Micheal, Adebola Oyeniran, Muhammad Oshafu, Aduanya David, Udoinyang Inyang

  2025-12-08

  1857 249 Pages:361-371

• Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

  Zehan Ma, Shilu Chen

  2025-09-03

  3015 642 Pages:249-263

  

• Theoretical Study of the Reactivity Between RuIV(O) Complexes and Their Inverted-Isomers

  Peng Zhang, Zhe Tang & Yi Wang

  2016-04-01

  28339 3049 Pages:24-35

• Theoretical Study on Sulfoxidation Reactivity by a Nickel Acylperoxo Complex

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

  2015-03-01

  24725 2170 Pages:35-43