Publications of Xiaojuan Hu
All genres
Journal Article (8)
2024
Journal Article
Hu, Xiaojuan, , Markus Schneider, , and Carsten Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields.
2023
Journal Article
, Zhong-Kang Han, , , , Xiaojuan Hu, , and : Evolution of precipitate and precipitate/matrix interface in Al-Zn-Mg-Cu (-Ag) alloys.
Journal Article
, Xiaojuan Hu, , , , , , and : Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit.
2022
Journal Article
Hu, Xiaojuan, Maja-Olivia Lenz and Carsten Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions.
2021
Journal Article
, , , , , , , , Xiaojuan Hu, , and : Discovery of Quantitative Electronic Structure-OER Activity Relationship in Metal-Organic Framework Electrocatalysts Using an Integrated Theoretical-Experimental Approach.
2020
Journal Article
, Xiaojuan Hu, , Carsten Baldauf, and : Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset.
Journal Article
, , Xiaojuan Hu, , Zhong-Kang Han, and : 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.
2019
Journal Article
, , Xiaojuan Hu, Zhong-Kang Han, and : Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu3In5Te9-based chalcogenides.
Thesis - PhD (1)
2023
Thesis - PhD
Hu, Xiaojuan: Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment.
Working Paper (1)
2023
Working Paper
, , , Xiaojuan Hu and : Unraveling the Formation Mechanism of Oxygen Vacancy on the Surface of Transition Metal-Doped Ceria Utilizing Artificial Intelligence.