Publications of Xiaojuan Hu
All genres
Journal Article (8)
2024
Journal Article
20 (3), pp. 1448 - 1464 (2024)
System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 2023
Journal Article
11 (35), pp. 18651 - 18659 (2023)
Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit. Journal of Materials Chemistry A
Journal Article
138, pp. 157 - 170 (2023)
Evolution of precipitate and precipitate/matrix interface in Al-Zn-Mg-Cu (-Ag) alloys. Journal of Materials Science & Technology 2022
Journal Article
9, 327 (2022)
Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 2021
Journal Article
31 (33), 2102066 (2021)
Discovery of Quantitative Electronic Structure-OER Activity Relationship in Metal-Organic Framework Electrocatalysts Using an Integrated Theoretical-Experimental Approach. Advanced Functional Materials 2020
Journal Article
153 (14), 144102 (2020)
Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset. The Journal of Chemical Physics
Journal Article
6 (2), 1901141 (2020)
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 2019
Journal Article
9 (54), pp. 31747 - 31752 (2019)
Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu3In5Te9-based chalcogenides. RSC Advances Thesis - PhD (1)
2023
Thesis - PhD
Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment. Dissertation, Freie Universität, Berlin (2023)
Working Paper (1)
2023
Working Paper
Unraveling the Formation Mechanism of Oxygen Vacancy on the Surface of Transition Metal-Doped Ceria Utilizing Artificial Intelligence. (2023), 14 pp.