3 papers
astro-ph.GA2026
Interstellar Dust-Catalyzed Molecular Hydrogen Formation Enabled by Nuclear Quantum Effects
Xiaolong Yang, Lile Wang, Di Li +1
Molecular hydrogen (H) is one of the key chemical species that controls and shapes a wide spectrum of astrophysical processes from galaxy evolution to planet formation. Althoug…
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…
physics.chem-ph2025
Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in Electrocatalysis
Li Fu, Yifan Li, Menglin Sun +3
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear q…