Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
NANOMATERIALS（2024）
Key words
quasiparticle,Koopmans' theorem,TDDFT,GW approximation,Ni atom,CH4,chemical reaction,photochemistry,surface hopping
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