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: 2025-03-04

硕士招生 课题组现仍有2025年9月入学的硕士招生名额一名，将依托厦门大学人工智能研究院进行招生。欢迎有志于AI for Science这一交叉领域研究的同学积极申请，加入我们的团队！

News

Mar. 11, 2025

My last work at Temple University is now published online in Physical Review X. It is also featured news in Viewpoint in Physics Magazine “Shedding Light on Water Wires” by Prof. Davide Donadio and Prof. Giulia Galli.

In this work, by combining molecular-dynamics simulations and calculations of optical spectra based on many-body perturbation theory, we identified a clear spectroscopic fingerprint of molecular wires. Specifically, we showed that the “charge-transfer exciton” peak at ~8 eV in the UV absorption spectrum of water stems from collective excitations in hydrogen-bonded water wires. A charge-transfer exciton is a special type of electronic excitation, where an electron on one water molecule interacts with a positively charged “hole” localized on another molecule. The strength of the hydrogen bond directly influences the degree of charge transfer between molecules, with stronger hydrogen bonds facilitating greater charge separation and providing stronger optical absorption.

Link to paper: Phys. Rev. X 15, 011048 (2025)

The Viewpoint: Shedding Light on Water Wires, Physics 18, 54 (2025)

Mar. 4, 2025

I’m thrilled to announce that two of our papers have been accepted for publication and will soon be available online !

1) Fanjie Xu, Wentao Guo, Feng Wang, Lin Yao, Hongshuai Wang, Fujie Tang∗, Zhifeng Gao∗, Linfeng Zhang, Weinan E, Zhong-Qun Tian, Jun Cheng∗. Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts. Accepted by Nature Computational Science. (∗corresponding author)

2) Fujie Tang, Diana Y. Qiu and Xifan Wu. Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-bond Network. Accepted by Physical Review X.

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.