2 papers
physics.chem-ph2026
Fewest-Switches Surface Hopping with Combined Deep Learning Potential and Long Short-Term Memory Network Propagator for Simulating Realistic Photochemical Processes
Zhenxing Zhu, Diandong Tang, Lin Shen +1
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory…
physics.chem-ph2025
Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
Zhen Zhu, Shan Gao, Jing Zhang +3
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions…