1. Xiao*, P., Orme, C. A., Qiu, S. R., Pham, T. A., Cho, S., Bagge-Hansen, M., & Wood, B. C. (2025). Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys. Nature Communications. 16(1): 341.
2. Xiao*, P. (2025). Capacity Decay in LiNiO2: An Atomistic Kinetic Picture. ACS Energy Letters. 10: 639-646.
3. Fantasia A.; Rovaris F. et al. (2024). Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium. J. Chem. Phys. 161: 014110.
4. Xiao*, P; Zhang, N; Smith-Perez, H; Park M. (2024). Atomistic Origins of Asymmetric Charge–Discharge Kinetics in Off-Stoichiometric LiNiO2. Chemistry of Materials. 37(7): 3296-3306.
5. Li, M; Shen, Y; Luo, K; An*, Q; Gao*, P; Xiao*, P; Zou*, Y. (2023). Harnessing dislocation motion using an electric field. Nature Materials. 22(8): 958–963.
6. Duan*, Zhiyao; Xiao*, Penghao. (2021). Simulation of Potential-Dependent Activation Energies in Electrocatalysis: Mechanism of O–O Bond Formation on RuO2. The Journal of Physical Chemistry C. 125(28): 15243–15250.
7. Chen, Qing; Pei, Yi; Chen, Houwen; Song, Yan; Zhen, Liang; Xu*, Cheng-Yan; Xiao*, Penghao; Henkelman*, Graeme. (2020). Highly reversible oxygen redox in layered compounds enabled by surface polyanions. Nature Communications. 11(1): 1-12.
8. Hong, Jihyun; Gent, William; Xiao, Penghao; et al. (2019). Metal-Oxygen Decoordination Stabilizes Anion Redox in Li-rich Oxides. Nature Materials. 18: 256–265.
9. Xiao, Penghao; Shi, Tan; Huang, Wenxuan; Ceder, Gerbrand. (2019). Understanding Surface Densified Phases in Ni-Rich Layered Compounds. ACS Energy Letters. 4(4): 811-818.
10. Xiao, Penghao; Henkelman, Graeme. (2018). Kinetic Monte Carlo Study of Li Intercalation in LiFePO4. ACS Nano. 12(1): 844-851.
11. Shi, Tan; Xiao, Penghao; Kwonb, Deok-Hwang; Gautamb, Gopalakrishnan Sai; Chakarawet, Khetpakorn; Kim, Hyunchul; Bo, Shou-Hang; Ceder, Gerbrand. (2018). Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO2 (M=Fe, Mn). Chemistry of Materials. 30(24): 8811-8821.
12. Lian, Xin; Xiao, Penghao; Liu, Renlong; Henkelman, Graeme. (2017). Calculations of Oxygen Adsorption- Induced Surface Reconstruction and Oxide Formation on Cu(100). Chemistry of Materials. 29(4): 1472-1484.
13. Lian, Xin; Xiao, Penghao; Liu, Renlong; Henkelman, Graeme. (2017). Communication: Calculations of the (2×1)-O Reconstruction Kinetics on Cu(110). Journal of Chemical Physics. 146(11): 111101.
14. Chen, Qing; Xiao, Penghao; Pei, Yi; Song, Yan; Xu, Cheng-Yan; Zhen, Liang; Henkelman, Graeme. (2017). Structural Transformations in Li2MnSiO4: Evidence that a Li Intercalation Material Can Reversibly Cycle Through a Disordered Phase. Journal of Materials Chemistry A. 5: 16722-16731.
15. Xiao, Penghao; Duncan, Juliana; Zhang, Liang; Henkelman, Graeme. (2015). Ridge-Based Bias Potentials To Accelerate Molecular Dynamics. Journal of Chemical Physics. 143: 244104.
16. Xiao, Penghao; Song, Jie; Wang, Long; Goodenough, John; Henkelman, Graeme. (2015). Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation. Chemistry of Materials. 27: 3763–3768.

*: correspondig author