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Onyango I., Zhu Q (2025) Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models J. Phys. Chem. C, DOI:10.1021/acs.jpcc.5c05436
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Sun W-Y, Ridwan O., Kucheyev S. O, Zhu Q, and Wan L-W (2025). Unveiling X-ray Absorption Signatures of Boron Nitride via First-Principles Simulation and Machine Learning. Next Mater., 9, 101271
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Onyango I, Kang B-K, Zhu Q (2025). GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations Comput. Phys. Commun., 316, 109781 PDF
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Hou J-Y, Wang, X-J, Zhu Q, Shao X, Qiu S-C, Weng X-J, Yang G-C, Dong X, Zhou X-F, Tian Y-J (2025). Chemical bonding between helium and fluorine under pressure J. Am. Chem. Soc., 147, 37, 33453–33459.
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Fahim Z, Santos-Florez P. A., Zhu Q (2025). Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene CrystEngComm, 27, 3922-3930 (Open Access: PDF)
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Zhu Q, Hattori S. (2025). Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling Digital Discovery, 4, 120-134 (Open Access: PDF)
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Parrish K, Hu Q-Y, Zhu Q (2025). PyLRO: A Python Calculator for Analyzing Long-Range Structural Order J. Appl. Phys. 137, 025101 (2025)
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Gao X-X, Zhang K, Zhu Q, Chen C-F, Liu C (2025). Setting material benchmarks at large-strain limits via ultimate strengths Acta Mater. 286, 120724
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Liu C, Mukta M, Kang B, Zhu Q (2025). Semiconducting Electrides Derived From Sodalite: A First-principles Study ACS Omega, 10, 1, 1635–1642
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Hou J, Zhu Q, Weng X-J, Shao X, Dong X, Wang H-T, Zhou X-F, Tian Y-J (2025). Prediction of Cyclic O6 Molecules Stabilized by Helium under Pressure Adv. Sci., 2415517