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

Vol. 7 No. 4 (2025)

Published: 2025-09-05

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

274-280

https://doi.org/10.4208/cicc.2025.146.02
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2583 245
The Data-Centric Paradigm in Synthetic Chemistry: AI Reaction Modeling Needs More than Reactant-Product Pairs

Mingjun Yang, Peiyu Zhang

281-288

https://doi.org/10.4208/cicc.2025.147.01
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4063 261
Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

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

289-310

https://doi.org/10.4208/cicc.2025.153.01
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3983 271
Computational Study on the Reaction Mechanism of LigW-Catalyzed Carboxylation of Monohydroxybenzoic Acids

Qinrou Li, Shiqing Zhang, Wei Wang, Hao Su, Xiang Sheng

325-330

https://doi.org/10.4208//cicc.2025.212.01
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1986 240
Breathing New Life into Classical Force Fields

Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu

331-342

https://doi.org/10.4208/cicc.2025.146.01
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2049 352
Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

Yicheng Gong, Weiwei Xie, Jun Chen

343-349

https://doi.org/10.4208/cicc.2025.149.01
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1241 116
Combining All-Atom Molecular Dynamics Simulation and NMR to Analyze Conformational Ensemble of Intrinsically Disordered Proteins

Xingyu Song, Wenning Wan

350-360

https://doi.org/10.4208/cicc.2025.217.02
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908 227
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

https://doi.org/10.4208/cicc.2025.192.01
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342 25
Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib

Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

372-381

https://doi.org/10.4208/cicc.2025.203.01
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171 9

Review

The Quantum Compass Mechanism in Cryptochromes

Chengye Zou, Ya-jun Liu, Beibei Wang

311-324

https://doi.org/10.4208/cicc.2025.185.01
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3481 362