16 results on '"Geng, Zhi-Yuan"'
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2. A theoretical study of the carbenoids LiCH2X (X = Cl, Br, I) cyclopropanation reaction with ketene
3. Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study
4. A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals
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. Theoretical study on the structure-property relationship of D-A-π-A-type dye-sensitized solar cells: π-bridge and the side alkyl chain.
8. DFT studies for activation of C–H bond in methane by gas-phase (n =1−3).
9. The gas-phase H-abstraction reactions of CCl3H with CX1X2•− (X1X2 = HF, HCl, HBr, HI, FF, ClCl, BrBr, and II), a DFT study.
10. Reaction pathways of the [2+2] cycloaddition between formaldehyde with ketene and isocyanic acid: A theoretical investigation
11. Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory.
12. Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study.
13. Theoretical study of deoxygenation and desulfurization of oxirane and thiirane by singlet germylenes
14. Theoretical study of the reactivity of X(3P) (X=Ge, Sn, Pb) with N2O(X1Σ)
15. Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory.
16. The master factors influencing the efficiency of D–A–π–A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: Design and verification.
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