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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…
quant-ph2026
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,…
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…