复杂系统：水、溶液、受限水、界面水；抗冻蛋白的作用机制和分子设计。

研究方法：分子动力学、第一性原理、激发态理论、机器学习

//orcid.org/0000-0002-2092-9779

招聘信息（Job Openings)

本课题组招聘计算物理方向博士后，博士后提供校内公寓，年薪约 30 万，与个人能力相关。博士后出站后有机会留在上科大任研究员岗位。优秀博士后可申请“博新计划”、“超博计划”等博士后计划，入选者上海市按照相关规定给与额外补贴。

课题组每年招收1-2名研究生，欢迎有意向的优秀学生加入。

Liaoyu Cong, Wentao Yang, Zhaoru Sun*. “Cooperative Role of Conformation and Ice-Binding Groups in Ice Growth Inhibition of Antifreeze Glycoproteins” Langmuir, DOI: 10.1021/acs.langmuir.4c03926

Weiyu Li; Zhaoru Sun*. "Second Hydration Shell of Mg2+: Competition between Ion–Water Interaction and Hydrogen Bonding Interaction" J. Phys. Chem. Lett. 16, 503 (2025)

Wentao Yang, Liaoyu Cong, Qi Shi, Zhaoru Sun*."The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins" Crystals  13, 405 (2023)

Min Liu, Qi Shi, Zhaoru Sun*. "Molecular dynamics simulation of ammonium ion removal by freezing concentration" Nano Express 3, 045005 (2022)

Xiaoqian Liu, Ran Peng, Zhaoru Sun*, Jianpeng Liu*. "Moire phonons in magic-angle twisted bilayer graphene" Nano Lett. 22, 7791 (2022)

Xujie Zhu, Yanan Liu, Weiwen Pu,Fang-Zi Liu, Zhijie Xue, Zhaoru Sun*, KaKing Yan*, and Ping Yu*. "On-Surface Synthesis of C144 Hexagonal Coronoid with Zigzag Edges" ACS Nano 16, 10600 (2022).

Shaojie Chen, Zhiwei Nie, Feifei Tian, Lu Nie, Ran Wei, Jiameng Yu, Tianyi Gao, Zhaoru Sun*, Nan Yang*,and Wei Liu*. "The influence of surface chemistry on critical current density for garnet electrolyte"  Adv. Funct. Mater. 32, 2113318 (2022).

Congcong Wu, Jun Peng, Weiwen Pu, Shengnan Lu, Chao Zhang, Nan Wu, Zhaoru Sun, Hongti Zhang, Hung-Ta Wang*. "Elastic Properties of High-Symmetry Sb4O6Cage-Molecular Crystal" J. Phys. Chem. Lett. 12, 9011 (2021)

Jun Peng, Weiwen Pu, Shengnan Lu, Xianzhong Yang, Congcong Wu, Nan Wu, Zhaoru Sun*, and Hung-Ta Wang*. Inorganic Low k Cage-molecular Crystals Nano Lett. 21, 203 (2020).

Jianhang Xu, Zhaoru Sun, Chunyi Zhang, Mark DelloStritto, Deyu Lu,  Michael L. Klein, and Xifan Wu*, “Importance of nuclear quantum effects on the hydration of chloride ion“, Physical Review Materials  5, L012801 (2021). 

Qingyang Du, Weiwen Pu, Zhaoru Sun*, and Ping Yu*. "On-Surface Synthesis of All-Cis Standing Phenanthrene Polymers upon Selective C-H Bond Activation" J. Phys. Chem. Lett. 11, 5022 (2020). 

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani, Xifan Wu. “Electron-hole theory of the effect of quantum nuclei on the X-ray absorption spectra of liquid water” Phys. Rev. Lett. 121,137401 (2018).

Lixin Zheng, Mohan Chen, Zhaoru Sun, Hsin-Yu Ko, Biswajit Santra, Pratikkumar Dhuvad, Xifan Wu. “Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble” J. Chem. Phys. 148, 164505 (2018).
Huaze Shen, Mohan Chen, Zhaoru Sun, Limei Xu, Xifan Wu. “Signature of hydrogen-bonded environment of liquid water in X-ray emission spectra by first-principles calculations” Front. Phys. 13, 138204 (2018).
Zhaoru Sun, Mohan Chen, Lixin Zheng, Jianping Wang, Biswajit Santra, Huaze Shen, Limei Xu, Wei Kang, Michael L. Klein, Xifan Wu. “X-ray absorption of liquid water by advanced ab initio methods” Phys. Rev. B 96, 104202 (2017).
Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew. “Accurate firstprinciples structures and energies of diversely bonded systems from an efficient density functional” Nature Chemistry, 8, 831 (2016).
Zhaoru Sun, Gang Sun, Yixuan Chen, Limei Xu. “Liquid-liquid phase transition in water” Invited review on SCIENCE CHINA Physics, Mechanics & Astronomy. 5 (2014).
Meng Cheng, Duoming Wang, Zhaoru Sun (co-first author), Limei Xu, Enge Wang, Guangyu Zhang. “A Route towards digital Manipulation of Water Nanodroplets on Surface” ACS Nano, 8, 3955 (2014).
Zhaoru Sun, Ding Pan, Limei Xu, Enge Wang. “Role of proton ordering in adsorption preference of polar molecule on ice surface” Proc. Natl. Acad. Sci. 109, 13177 (2012).