Publications of Xiaojuan Hu

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

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

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

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

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

Zhou, J.; Han, Z.; Wang, X.; Gai, H.; Chen, Z.; Guo, T.; Hou, X.; Xu, L.; Hu, X.; Huang, M. et al.; Levchenko, S. V.; Jiang, H.: 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)

Amin, K. S.; Hu, X.; Salahub, D. R.; Baldauf, C.; Lim, C.; Noskov, S.: Benchmarking polarizable and non-polarizable force fields for Ca²⁺-peptides against a comprehensive QM dataset. The Journal of Chemical Physics 153 (14), 144102 (2020)

Li, M.; Luo, Y.; Hu, X.; Cai, G.; Han, Z.-K.; Du, Z.; Cui, J.: Synergistic Regulation of Phonon and Electronic Properties to Improve the Thermoelectric Performance of Chalcogenide CuIn_1−xGa_xTe₂:yInTe (x = 0–0.3) with In Situ Formed Nanoscale Phase InTe. Advanced Electronic Materials 6 (2), 1901141 (2020)

Li, M.; Luo, Y.; Hu, X.; Han, Z.-K.; Liu, X.; Cui, J.: Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu₃In₅Te₉-based chalcogenides. RSC Advances 9 (54), pp. 31747 - 31752 (2019)

Hu, X.: Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment. Dissertation, Freie Universität, Berlin (2023)