Publications of Xiaojuan Hu

Xu, N., L. Xu, Y. Wang, W. Liu, W. Xu, X. Hu and Z. Han: Unraveling the formation of oxygen vacancies on the surface of transition metal-doped ceria utilizing artificial intelligence. Nanoscale 16 (20), 9853–9860 (2024).

Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub and C. Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), 1448–1464 (2024).

Zhong, Y., X. Hu, D. Sarker, Q. Xia, L. Xu, C. Yang, Z.-K. Han, S.V. Levchenko and J. Cui: Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit. Journal of Materials Chemistry A 11 (35), 18651–18659 (2023).

Zhang, X., Z.-K. Han, L. Xu, H. Xu, H. Ni, X. Hu, H. Zhou, Y. Zou and J. Wang: Evolution of precipitate and precipitate/matrix interface in Al-Zn-Mg-Cu (-Ag) alloys. Journal of Materials Science & Technology 138, 157–170 (2023).

Hu, X., M.-O. Lenz and C. Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022).

Zhou, J., Z. Han, X. Wang, H. Gai, Z. Chen, T. Guo, X. Hou, L. Xu, X. Hu, M. Huang, S.V. Levchenko and H. Jiang: Discovery of Quantitative Electronic Structure-OER Activity Relationship in Metal-Organic Framework Electrocatalysts Using an Integrated Theoretical-Experimental Approach. Advanced Functional Materials 31 (33), 2102066 (2021).

Hu, X.: Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment. Freie Universität Berlin