理学博士，现任北京师范大学文理学院化学系特聘副研究员、硕士生导师。主持在研国家自然科学基金1项，主持省部级课题1项，在 J. Am. Chem. Soc.，J. Chem. Phys. 等刊物发表学术文章十余篇。

教育背景

2009.09-2013.06    南开大学，化学专业，理学学士

2013.09-2019.06    北京大学，物理化学，理学博士

工作经历

2019.09-2022.03 威斯康星大学-麦迪逊分校，博士后

2022.05-至今 北京师范大学珠海校区，特聘副研究员

研究方向

理论与计算化学

科研项目

1. 国家自然科学基金青年基金: 约束性原子核-电子轨道理论的发展和应用；2024.01-2026.12；主持

2.北京市自然科学基金青年项目: 水合质子红外振动光谱中核量子效应的理论研究；2023.01-2024.12；主持

发表论文

1. Xi Xu and Hong Jiang*, "Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys",  J. Chem. Phys. , 2019, 150, 034102.

2. Xi Xu and Hong Jiang*, "First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N",  J. Mater. Chem. A , 2019, 7, 14583.

3. Xi Xu and Hong Jiang*, "First-principles investigation on anion order in perovskite oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb)",  RSC Adv. , 2020, 10, 24410.

4. Xi Xu and Yang Yang*, "Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects",  J. Chem. Phys. , 2020, 152, 084107.

5. Xi Xu and Yang Yang*, "Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory",  J. Chem. Phys. , 2020, 153, 074106.

6. Xi Xu and Yang Yang*, "Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory",  J. Chem. Phys. , 2021, 154, 244110.

7. Xi Xu, Zehua Chen and Yang Yang*, "Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects",  J. Am. Chem. Soc. , 2022, 144, 4039-4046

8. Xi Xu*, Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent Model.  J. Phys. Chem. A, 2023, 127 (30), 6329–6334.

教学工作

本科生： 普通化学实验、化学基础实验I

研究生： 量子化学