Vol. 7 No. 4 (2025) | Communications in Computational Chemistry

Vol. 7 No. 4 (2025)

Articles

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
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6816 668 Pages:274-280
The Data-Centric Paradigm in Synthetic Chemistry: AI Reaction Modeling Needs More than Reactant-Product Pairs

Mingjun Yang, Peiyu Zhang
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5531 509 Pages:281-288
Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

Jianhan Liao, Xiaoxin Shi, Ya Gao, Xingyu Wang, Tong Zhu
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5525 613 Pages:289-310
Computational Study on the Reaction Mechanism of LigW-Catalyzed Carboxylation of Monohydroxybenzoic Acids

Qinrou Li, Shiqing Zhang, Wei Wang, Hao Su, Xiang Sheng
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3296 373 Pages:325-330
Breathing New Life into Classical Force Fields

Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu
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3355 553 Pages:331-342
Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

Yicheng Gong, Weiwei Xie, Jun Chen
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2593 339 Pages:343-349
Combining All-Atom Molecular Dynamics Simulation and NMR to Analyze Conformational Ensemble of Intrinsically Disordered Proteins

Xingyu Song, Wenning Wang
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2258 466 Pages:350-360
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
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1665 134 Pages:361-371
Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib

Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei
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1496 174 Pages:372-381

Review

The Quantum Compass Mechanism in Cryptochromes

Chengye Zou, Ya-jun Liu, Beibei Wang
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4894 952 Pages:311-324