9 results on '"Geng, Zhi-Yuan"'
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2. Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study
3. Theoretical research on the effect of Eosin Y adsorption action on Ru4 and Pt4 clusters on the hydrogen evolution performance.
4. Mechanistic insights into the chemoselectivity of PtCln (n = 2, 4)-catalyzed O[sbnd]H insertion and cyclopropanation compared to Rh- and Cu-catalyzed reactions.
5. A theoretical mechanistic study for C[sbnd]H and C[sbnd]C bond activations of cyclohexane catalyzed by NiAl+ in the gas phase.
6. Theoretical research on the catalytic reaction mechanism of N2O and CO over Ni5 cluster.
7. Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2+ cationic dimer in mixed PESs.
8. Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory.
9. Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory.
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