3 papers
cond-mat.mtrl-sci2026
Hydrogen s-electrons as the origin of crystal magnetism beyond spin-orbit coupling
Baiqiang Liu, Zhen Gong, Rui Liu +3
Magnetism has long been attributed to localized d, f, and even p electrons with strong correlations, whereas s electrons exemplified by hydrogen are reactive and tend to have their…
physics.chem-ph2026
Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learning
Rui Liu, Baiqiang Liu, Zhen Gong +3
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire…
cond-mat.mtrl-sci2024
Double Layer-Interlocked Crystals of Nitrogen-Rich Compounds under Zero-Pressure Conditions
Zhen Gong, Baiqiang Liu, Xinrui Yang +3
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-…