Publikationen von Xiaojuan Hu

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

Zhang, X., Z.-K. Han, L. Xu, H. Xu, H. Ni, X. Hu, H. Zhou, Y. Zou und 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).

Zhong, Y., X. Hu, D. Sarker, Q. Xia, L. Xu, C. Yang, Z.-K. Han, S.V. Levchenko und 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).

Hu, X., M.-O. Lenz und 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 und 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).

Amin, K.S., X. Hu, D.R. Salahub, C. Baldauf, C. Lim und S. Noskov: 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., Y. Luo, X. Hu, G. Cai, Z.-K. Han, Z. Du und J. Cui: 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., Y. Luo, X. Hu, Z.-K. Han, X. Liu und J. Cui: Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu₃In₅Te₉-based chalcogenides. RSC Advances 9 (54), 31747–31752 (2019).

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

Xu, L., N. Xu, Y. Wang, X. Hu und Z. Han: Unraveling the Formation Mechanism of Oxygen Vacancy on the Surface of Transition Metal-Doped Ceria Utilizing Artificial Intelligence., im Druck.