Computational Spectroscopy of Complex Interfaces

The Computational Spectroscopy of Complex Interfaces Group is led by Fujie Tang, a self-identified computational physicist. Our team consists of researchers from physics, chemistry, and computer science, dedicated to solving complex physical and chemical problems through theoretical and numerical approaches.

By integrating molecular dynamics simulations, first-principles calculations, and multimodal spectroscopic techniques—including vibrational spectroscopy (IR, Raman, and sum-frequency generation spectroscopy), excited-state spectroscopy, X-ray spectroscopy, and nuclear magnetic resonance (NMR)—we aim to develop a spectral-feature-to-microstructure correlation theory to address the challenges of characterizing and analyzing complex systems.

Our primary research focus is to develop cutting-edge algorithms that combine artificial intelligence, theoretical chemistry, and computational physics to systematically analyze the structure-property relationships of complex interfaces, driving theoretical advancements in materials science, water science, and electrochemistry.

Core Research Directions：

• Microscopic structure and dynamic behavior of interfacial water
• Material behavior under extreme conditions
• Spectroscopic properties of battery materials

For more details, please visit Fujie Tang’s personal homepage:https://fujiepku.github.io