No. 24 South Section1, Yihuan Road,
Chengdu, 610064
China
Sichuan University
Fission gases, M-8-SBU (M = Th and U), Density functional theory, Ab initio molecular dynamics
Onion-like carbon (OLC), Hydrogen evolution reaction (HER), Density Functional Theory, Gibbs free energy, Average local ionization energy (ALIE)
M-graphene, DFT, AIMD simulations, adsorption energy, gravimetric density, thermodynamic properties
DFT, Fen clusters, graphdiyne, magnetic properties, electronic structures
DFT, Adsorption mechanism, Gibbsite surface, Actinyl aqua complexes.
DLPNO-CCSD (T), IR Spectra, Interaction Quantum Atom, Natural Adaptive Orbital
ThO2 surface, 2D sheet, corrosion protection, first−principles calculations
