1. 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

  2. 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., 10.1021/jacs.5c06707

  3. Fahim Z, Santos-Florez P. A., Zhu Q (2025). Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene CrystEngComm, 27, 3922-3930 (Open Access: PDF)

  4. Zhu Q, Hattori S. (2025). Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling Digital Discovery, 4, 120-134 (Open Access: PDF)

  5. Parrish K, Hu Q-Y, Zhu Q (2025). PyLRO: A Python Calculator for Analyzing Long-Range Structural Order J. Appl. Phys. 137, 025101 (2025)

  6. 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

  7. Liu C, Mukta M, Kang B, Zhu Q (2025). Semiconducting Electrides Derived From Sodalite: A First-principles Study ACS Omega, 10, 1, 1635–1642

  8. 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

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