Festschrift in honor of Peijun Hu: Theoretical and Computational Heterogeneous Catalysis
The Festschrift honors Professor Peijun Hu on his 70th birthday, celebrating his foundational contributions to theoretical and computational catalysis. His work integrates density functional theory, reaction kinetics, and machine learning to advance the molecular-level understanding of catalytic processes. He has established fundamental concepts and resolved longstanding mechanistic questions in heterogeneous catalysis, providing a theoretical basis for catalyst design. We invite original research articles, perspectives, and methods papers inspired by his scientific legacy. The collection highlights advances in the chemical physics of catalytic processes, spanning theory, simulation, computation, and experiment, with emphasis on connecting atomistic understanding with catalytic function.
Topics covered include, but are not limited to:
- Theoretical and Computational Catalysis
- Quantum Chemical Simulations and Electronic Structure Method
- Reaction Kinetics and Multiscale Modeling of Catalytic Processes
- Machine Learning and Data-Driven Catalyst Discovery
- Artificial Intelligence in Catalysis
- Surface Science and Interfacial Chemistry
- Computational Thermal Catalysis, Electrocatalysis, and Photocatalysis
- Energy Conversion, Environmental Catalysis, and Sustainable Catalytic Processes
Guest Editors
Angelos Michaelides, Professor, University of Cambridge
Zhi-Pan Liu, Professor, Fudan University
Xue-Qing Gong, Professor, Shanghai Jiao Tong University
Limin Liu, Professor, Beihang University
Jun Cheng, Professor, Xiamen University
Haifeng Wang, Professor, East China University of Science and Technology