Recently, the Second REST Program Workshop, hosted by the Center for Theoretical Chemistry at Fudan University, was successfully held. Experts, researchers, and students from various institutions gathered to exchange ideas on the theoretical foundations, software implementation, cutting-edge applications, and hands-on practice of the REST program. The workshop fostered in-depth discussions and collaboration, contributing to the advancement of high-precision computational chemistry methods.
The conference opened with welcome remarks delivered by Professor Xin Xu from Fudan University.
The conference concluded with closing remarks from Professor Ying Zhang, also from Fudan University.
Researcher Sai Duan presented an academic talk titled “High-Resolution Spectroscopic Simulations Based on xDH and REST.”
Dr. Jinzhe Zeng shared progress on AI- and physics-driven methods for automated chemical reaction pathway exploration.
Dr. Jingxiang Zou introduced the functionalities and features of the MOKIT program and its efficient applications in strongly correlated quantum chemical systems.
Dr. Zheng Chen delivered a talk titled “Accurate and Efficient Simulations of Heterogeneous Catalysis Based on xDH and REST.”
Zhiyun Li gave an introduction to the installation procedure of the REST program.
REST hands-on session: interpretation of input files and explanation of the basic functionalities of the program.
REST application practice: performing eXtended ONIOM (XO) fragment-based calculations using REST.
REST application practice: achieving STM simulations that simultaneously account for both tip and substrate based on REST computational results.
