161 results on '"Geng, Zhi-Yuan"'
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2. Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory
3. Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase
4. Theoretical study on the application of double-donor branched organic dyes in dye-sensitized solar cells
5. Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study
6. Theoretical study on the structure--property relationship of D-A-π-A-type dye-sensitized solar cells: π-bridge and the side alkyl chain
7. 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
8. Density functional theory characterization and verification of high-performance indoline dyes with D–A–π–A architecture for dye-sensitized solar cells
9. Competitive activation of C–H and C–F bonds in gas phase reaction of Ir+ with CH3F: A DFT study
10. Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
11. A DFT study on the mechanism of palladium-catalyzed divergent reactions of 1,6-enyne carbonates
12. Theoretical study on the reaction mechanism of [formula omitted] + SCX (X = O, S)
13. The DFT study on C–H activation of ethene by YNH + and YC 2H 3N + in gas phase
14. Theoretical study of the reactivity trends in the Cl-abstraction reactions of CHCl3 + CHX· − /CX2 · − (X = Cl, Br and I)
15. C–C activation of C 2H 4 by [formula omitted] in the gas phase: A case of two-state reactivity process
16. DFT study of the spin-forbidden reaction of N 2O and CO catalyzed by Pt +
17. A theoretical study of the carbenoids LiCH2X (X = Cl, Br, I) cyclopropanation reaction with ketene
18. Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2+ cationic dimer: one-face dehydrogenation versus flip dehydrogenation
19. Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study
20. Theoretical investigation for the reaction of NO 2 with CO catalyzed by Sc +
21. Theoretical investigation of the reactivity in the C–F bond activation of CH 3F by Lu + in the gas phase
22. Theoretical study of carbon dioxide-carbon monoxide conversion by La +, Hf + and Ta +
23. Theoretical study of the reactivity of 4d transition metal ions with N 2O
24. Theoretical study of activation C [sbnd]O bond of CH 3OCH 3 by Ti + in the gas phase
25. Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory
26. Theoretical study of the insertion reaction of CH 3O–H by singlet alkylidenecarbenes
27. Translational motion compensation of ballistic target based on radon transform
28. Theoretical research on the effect of Eosin Y adsorption action on Ru4 and Pt4 clusters on the hydrogen evolution performance
29. Mechanistic insights into the chemoselectivity of PtCln (n = 2, 4)-catalyzed O H insertion and cyclopropanation compared to Rh- and Cu-catalyzed reactions
30. A theoretical mechanistic study for C H and C C bond activations of cyclohexane catalyzed by NiAl + in the gas phase
31. Theoretical research on the catalytic reaction mechanism of N 2 O and CO over Ni 5 cluster
32. Theoretical research on the H 2 generation mechanism on Pt 6 , Pt 5 Sn 5 and Pt 3 Sn 6 clusters by density functional theory
33. Some exercises reflecting green chemistry concepts
34. Gas-phase Reaction Mechanism of Allyl anion with N2O
35. Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2+ cationic dimer in mixed PESs
36. Some Exercises Reflecting Green Chemistry Concepts
37. Mechanistic insights into the chemoselectivity of PtCln (n = 2, 4)-catalyzed O[sbnd]H insertion and cyclopropanation compared to Rh- and Cu-catalyzed reactions.
38. Theoretical investigation on cyclohexane dehydrogenation catalyzed by V2+ in gas-phase.
39. Quantum Chemistry Study on the Abstraction Reaction of Germylene and Its Substituted Species with Thiirane
40. A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals
41. A Density Functional Method(DFT) Study on the Cyclic Reaction Kinetics
42. A theoretical mechanistic study for C[sbnd]H and C[sbnd]C bond activations of cyclohexane catalyzed by NiAl+ in the gas phase.
43. Theoretical research on the catalytic reaction mechanism of N2O and CO over Ni5 cluster.
44. Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2 + cationic dimer: one-face dehydrogenation versus flip dehydrogenation
45. DFT Studies on Ethane Activation by Gas-Phase PtX+ (X = F, Cl and Br)
46. Theoretical studies on the mechanism of palladium(II)-catalysed ortho-carboxylation of acetanilide with CO
47. Molecular Engineering of Indoline-Based D–A−π–A Organic Sensitizers toward High Efficiency Performance from First-Principles Calculations
48. DFT studies for activation of C–H bond in methane by gas-phase (n=1−3)
49. A Case Study on Car Body in White Modal Analysis
50. Identification of Rotor System Noise Source Based on Sound Intensity Measurement
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