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astro-ph.GA2026
Energy Partitioning in Dust-catalyzed and HD Formation Revealed by Molecular Simulations Considering Nuclear Quantum Effects
Xiaolong Yang, Lile Wang, Di Li +1
Molecular hydrogen formation on interstellar dust grains is a key surface process in the interstellar medium, but the redistribution of the recombination energy between the substra…
physics.chem-ph2026
PyGSC: A Python tool for correcting Kohn-Sham orbital energies by mitigating the delocalization error of density functional approximations
Zipeng An, Xiaolong Yang, Xiao Zheng +1
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and qua…