In catalysis research, with the advancement of experimental techniques and theoretical simulations, an increasing number of in situ spectroscopy, microscopy characterizations, and computational studies have shown that catalyst structures undergo dynamic evolution under reaction conditions. Traditional first-principles calculations based on single, static structural models are increasingly insufficient to address the growing complexity of catalytic science problems. Performing potential energy surface searches or molecular dynamics simulations for heterogeneous catalytic systems is one of the key approaches to obtain information on dynamic catalyst structures and reaction processes. To this end, this seminar invites experts in the field to present the latest progress in theoretical calculations for dynamic catalysis. Topics will cover catalytic reaction mechanism studies, machine learning-accelerated methods, and workflow software usage. By closely integrating advanced machine learning techniques and automated tools with theoretical catalysis research, the seminar will demonstrate their capabilities in addressing complex dynamic catalytic challenges.

The First Intelligent Computing Seminar on Complex Interface Spectroscopy will be held from January 13 to 15, 2025, at the Xiang’an Campus of Xiamen University. The seminar will focus on the study of the microscopic structure and chemical reaction mechanisms of complex interfaces. Complex interfaces play a central role in the exchange of matter and energy, and their investigation is crucial for improving reaction efficiency and understanding underlying mechanisms. The seminar will emphasize computational spectroscopy, an interdisciplinary field combining theoretical calculations and experimental spectroscopy, employing methods such as quantum mechanics and molecular dynamics to achieve intelligent multimodal spectral prediction of complex interface systems and to analyze the structure–spectrum–property (“spectrum–structure–function”) relationships.