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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2216 228 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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3696 233 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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3615 256 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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1621 224 Pages:325-330
Breathing New Life into Classical Force Fields

Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu
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1685 323 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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871 97 Pages:343-349
Combining All-Atom Molecular Dynamics Simulation and NMR to Analyze Conformational Ensemble of Intrinsically Disordered Proteins

Xingyu Song, Wenning Wan
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535 198 Pages:350-360

Review

The Quantum Compass Mechanism in Cryptochromes

Chengye Zou, Ya-jun Liu, Beibei Wang
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3105 321 Pages:311-324