Our group is a part of The Laboratory of AI for Electrochemistry (AI4EC lab).

Our research group specializes in multimodal spectroscopic computational simulations of complex interfaces. We focus on developing and applying advanced algorithms to investigate the intricate relationship between spectral features and microscopic structure.

We aim to provide deeper insights into the microscopic structures at complex interfaces, contributing to advancements in materials science, water science, electrochemistry and related fields.

Last update: 2024-09-25

News

Sept. 25, 2024

My first work as last author at Xiamen University is now published online in J. Chem. Phys.. In this work, we present a pathway for calculating vibrational spectra (IR, Raman, SFG) of solid-water interfaces using machine learning (ML)-accelerated methods. We employ both the dipole moment-polarizability correlation function and the surface-specific velocity-velocity correlation function approaches to calculate SFG spectra. Our results demonstrate the successful acceleration of AIMD simulations and the calculation of SFG spectra using ML methods. This advancement provides an opportunity to calculate SFG spectra for the complicated solid-water systems more rapidly and at a lower computational cost with the aid of ML.

Our paper is in the special collection: “Festschrift in honor of Yuen-Ron Shen”, and highlighted as JCP Editor’s Pick.

Link to paper: J. Chem. Phys., 2024, 161, 124702.

Mar. 14, 2024

My work at Xiamen University is now published online in Angew. Chem. Int. Ed.. In this work, we developed a machine learning spectroscopic methods, together with experimental collegues from Prof. Mischa Bonn’s department in Max Planck Institute for Polymer Research, examined water molecular structure at a freely suspended graphene/water interface, finding that the SFG response mainly arises from the topmost 1–2 water layers, with minimal contribution from the graphene itself. Graphene weakly interacts with the interfacial water by lowering the vibrational frequency of the dangling O−H group, with a very slight impact on the hydrogen-bonded O−H group.

Link to paper: Angew. Chem. Int. Ed., 2024, 63, e202319503.

Mar. 8, 2024

I gave an invited talk in the APS March Meeting at Minneapolis. It is about “Many-body effects in the X-ray absorption spectra of liquid water”.

Jan. 8, 2024

I official joined Xiamen University as a junior professor.