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• 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

  1844 232 Pages:361-371

• 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

  601 187 Pages:37-43

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

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

  2025-10-06

  5756 839 Pages:289-310

• 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

• Benchmarking Density Functional Theory for Noble Metal Hydrides: A High-Fidelity PES and Vibrational Analysis of the ${\rm AgAuH}^−$ Anion

  Yuquan Feng, Kaiyi Zhao, Jun Chen

  2025-09-05

  6996 786 Pages:274-280

• Breathing New Life into Classical Force Fields

  Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu

  2025-11-03

  3564 698 Pages:331-342

  

• 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

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

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-03-05

  7667 720 Pages:71-80 Open-access

• Advances in Ultra-Coarse-Grained Models for Large Biomolecules

  Yuwei Zhang, Fei Xia

  2026-02-15

  721 103 Pages:25-36

• 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

  3001 631 Pages:249-263

  

• Two-Dimensional Convolutional Neural Networks for Predicting Non-Markovian Quantum Dissipative Dynamics

  Zhiqian Huang, Cun Long, Qingdong Zhu, Jiaan Cao, Xiao Zheng

  2025-06-13

  5023 660 Pages:134-144 Open-access