Since January 2024, I am an Associate Professor in the Pen-Tung Sah Institute of Micro-Nano Science and Technology at Xiamen University and I hold a joint appointment as Associate Researcher in the Laboratory of AI for Electrochemistry (AI4EC Lab), Xiamen, Fujian, China.

Before that, I was a Postdoc Fellow in the Prof. Xifan Wu’s group at Department of Physics, Temple University, Philadelphia, Pennsylvania, USA, working on the topics of ab initio modeling of water and theoretical spectroscopy calculations from 2018 to 2023.

I obtained my Ph.D in Physics under the supervision of Prof. Limei Xu from International Center For Quantum Materials in Peking University in 2018. During my Ph.D study, I visited Dr. Yuki Nagata’s group in Prof. Mischa Bonn’s department in Max Planck Institute for Polymer Research.

Student recruitment 招生: I am looking for motivated PhD, postdoc, and research assistant/undergraduate intern in my group and 嘉庚创新实验室与北京科学智能研究院（AISI）联合创立的人工智能电化学联合实验室(AI4EC lab). Feel free to contact me if you are interested.

Researcher recruitment 研究员/工程师岗位(人工智能电化学联合实验室)： We also have openings for full time/intern researcher/engineer at AI4EC lab. Feel free to contact me if you are interested.

Last update: 2024-02-19

News

Nov. 1, 2023

My latest work at Temple University is now published online in Journal of Chemical Physics. In this work, we have successfully extended our GW-BSE apporach to the NaCl solution. The observed changes in the XAS features of the NaCl solution, compared to those of pure water, are in good agreement between experimental and theoretical results. We provided detailed explanations for these spectral changes that occur when NaCl is solvated in pure water. Specifically, the presence of solvating ion pairs leads to localization of electron-hole excitons.

Link to paper: https://doi.org/10.1063/5.0167999.

Sept. 28, 2023

I am pleased to announce that I will be joining Xiamen University as a junior professor in next January.

Mar. 7, 2023

I gave a talk in the APS March Meeting at Las Vegas. It is about “Molecular Insights into Optical Spectroscopy of Liquid Water and Ice”.

Dec. 2, 2022

I gave a talk in the CSI Bi-monthly Seminar at Princeton CSI Center. The title is “Molecular insights into optical spectroscopy of liquid water and ice”.

Aug. 14, 2022

I’m pleased to announce that two different book chapters I wrote are online.

** First chapter is with Takakazu Seki, Chun-Chieh Yu and Yuki Nagata. Title is “Microscopic Structure of Ice Surface Viewed through Sum-frequency Generation Spectroscopy”, chapter 3 of “Chemistry of the Cryosphere”, Advances in Atmospheric Chemistry, Vol. 3, by World Scientific Publishing.

(Nov. 05, 2021) Please visit: https://doi.org/10.1142/9789811230134_0003.

** Second chapter is with Xifan. Title is “Theoretical X-ray Absorption Spectroscopy of Liquid Water Using First Principles Calculations”, chapter 1 of “Properties of Water from Numerical and Experimental Perspectives” by CRC Press.

(Aug. 14, 2022) Please visit: http://dx.doi.org/10.1201/9780429028663-1.

May 13, 2022

My latest work at Temple University is now published online in Proc. Natl. Acad. Sci. U. S. A.. In this work, we solved a long-last controversial debate, whether the local structure of water is tetrahedral or not. In X-ray absorption spectroscopy (XAS), an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations. We report a first-principles calculation of the XAS of water that avoids the approximations of prior work. The calculated XAS spectra, and their variation with changes of temperature and/or with isotope substitution, are in good quantitative agreement with experiments. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.

Link to paper: https://www.pnas.org/doi/10.1073/pnas.2201258119

Mar. 16, 2022

I gave a talk in the 2022 APS March Meeting. It is about “First-Principles Calculations of Optical Spectra in Liquid Water using GW plus Bethe-Salpeter Equation approach”.

Jul. 8, 2021

My work at Temple University is now published online in Physical Review B. Our study indicates that NQEs plays a small but non-negligible role in predicting the electronic structure of the aqueous solvation of ions of the Hofmeister series.

Link to paper: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.035117

Apr. 30, 2021

I gave a talk in the CSI Bi-monthly Online Seminar in Princeton. It is about “Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method”.

Mar. 19, 2021

I gave a talk in the APS March Online Meeting. It is about “Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method”.

Mar. 6, 2020

My work at Max Planck Institute for Polymer Research is now published online in Chemical Reviews. We present an overview of the different simulation protocols available for sum-frequency generation (SFG) spectra calculations, revealing the advantages and disadvantages of the different methods. Furthermore, we account for the findings through combined SFG experiments and simulations, provide future challenges for SFG experiments and simulations at different aqueous interfaces.

Link to paper: https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00512

Mar. 2, 2020

My work at Temple University is now published online in Physical Review Materials. We found that the ferroelectricity of the molecular crystal could be probed by X-ray absorption spectroscopy. This approach should be generally applicable to the new series of organic ferroelectric and antiferroelectric materials.

Link to paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.034401

Dec. 13, 2019

I gave a talk in the CSI Bi-monthly seminar at Temple University. It is about “Molecular Modelling of the Interfacial Water at Water-Air Interface and Ice-Air Interface”. Final remark comes for my PhD work.

Jul. 19, 2019

I was invited to give a talk in Prof. Arun Majumdar’s group at Department of Mechanical Engineering of Stanford University. It is about “Molecular Modelling of the Interfacial Water at Water-Air Interface and Ice-Air Interface”. It is always happy to share my work to others.

Jul. 3, 2019

I’m pleased to announce that my thesis “Structures and Dynamics of Interfacial Water” has been selected for a Springer Thesis Award and has be published by Springer.

The link is here: https://www.springer.com/us/book/9789811389641.

Thanks again to my PhD advisors, Limei Xu and Yuki Nataga.

*Let me know if you want to read it.