1 citations · 2 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
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…
A Machine-Learning Accelerated Grand Canonical Sampling Framework for Nuclear Quantum Effects in Constant Potential Electrochemistry
Menglin Sun, Bin Jin, Xiaolong Yang +1
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic un…