Publications of Xiaojuan Hu

Journal Article (8)

Journal Article
X. Hu, 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).
Journal Article
Y. Zhong, X. Hu, D. Sarker, X. Su, Q. Xia, L. Xu, C. Yang, X. Tang, S.V. Levchenko, Z. Ha and J. Cui: Data analytics accelerates the experimental discovery of Cu1−xAgxGaTe2 based thermoelectric chalcogenides with high figure of merit. Journal of Materials Chemistry A 11 (35), 18651–18659 (2023).
Journal Article
X. Zhang, 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).
Journal Article
X. Hu, 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).
Journal Article
J. Zhou, 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).
Journal Article
K.S. Amin, X. Hu, D.R. Salahub, C. Baldauf, C. Lim and 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).
Journal Article
M. Li, Y. Luo, X. Hu, G. Cai, Z.-K. Han, Z. Du and J. Cui: Synergistic Regulation of Phonon and Electronic Properties to Improve the Thermoelectric Performance of Chalcogenide CuIn1−xGaxTe2:yInTe (x = 0–0.3) with In Situ Formed Nanoscale Phase InTe. Advanced Electronic Materials 6 (2), 1901141 (2020).
Journal Article
M. Li, Y. Luo, X. Hu, Z.-K. Han, X. Liu and 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).

Thesis - PhD (1)

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

Working Paper (2)

Working Paper
L. Xu, N. Xu, Y. Wang, X. Hu and Z. Han: Unraveling the Formation Mechanism of Oxygen Vacancy on the Surface of Transition Metal-Doped Ceria Utilizing Artificial Intelligence., in press.
Working Paper
Y. Zhong, 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., in press.
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