6 papers
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…
Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects
Xinrui Yang, Zhigang Wang
The kinetic isotope effect (KIE) is the conventional probe for quantum tunneling, yet its composite nature conflates tunneling with zero-point energy and classical kinetics. Here,…
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…
Metallic solid-state hydrogen storage crystals achieved through chemical precompression under ambient conditions
Baiqiang Liu, Chenxi Wan, Rui Liu +3
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen a…
Superatomic hydrogen: achieving effective aggregation of hydrogen atoms at pressures lower than that of metallic hydrogen
Jia Fan, Chenxi Wan, Rui Liu +5
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditio…
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-…