화학공학소재연구정보센터
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No. Article
71 D-pi-A dye attached on TiO2 (101) and TiO2 (001) surfaces: Electron transfer properties from ab initio calculations
Orellana W
Solar Energy, 216, 266, 2021
72 Theoretical investigation of the interaction between the metal phthalocyanine [MPc](a) (M = Sc, Ti, and V; a =-1, 0, and+1) complexes and formaldehyde
Hassani N
Turkish Journal of Chemistry, 45(1), 119, 2021
73 Theoretical Investigation on Denitrification Mechanism of Piperidine: Effects of Methylation Versus Protonation on C-N Bond Activation
Zhu HY, Li GX, Gong YQ, Li X, Ding XF, Lu XQ, Zhao LM, Chi YH, Guo WY
Catalysis Letters, 150(3), 631, 2020
74 Mechanistic Insight of the Catalytic Role of WOX/SiO2 Catalyst in 2,5-Dimethylfuran to Para-xylene Conversion by DFT Calculation
Cui ZH, Fang YM, Tan TW
Catalysis Letters, 150(3), 794, 2020
75 Density Functional Theory Study of the Zeolite-Catalyzed Methylation of Benzene with Methanol
Wen ZH, Zhu HY, Zhu XD
Catalysis Letters, 150(1), 21, 2020
76 CO Dissociation Mechanism on Mn-Doped Fe(100) Surface: A Computational Investigation
Huang HY, Yu YZ, Zhang MH
Catalysis Letters, 150(6), 1618, 2020
77 Cobalt-nickel bimetallic Fischer-Tropsch catalysts: A combined theoretical and experimental approach
van Helden P, Prinsloo F, Van den Berg JA, Xaba B, Erasmus W, Claeys M, van de Loosdrecht J
Catalysis Today, 342, 88, 2020
78 First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts
Zijlstra B, Broos RJP, Chen W, Filot IAW, Hensen EJM
Catalysis Today, 342, 131, 2020
79 Mechanistic pathways for oxygen removal on Pt-doped Co(111) in the Fischer-Tropsch reaction
Govender S, Gambu TG, van Heerden T, van Steen E
Catalysis Today, 342, 142, 2020
80 Structural, electronic and photochemical properties of cerium-doped zirconium titanate
Polliotto V, Albanese E, Livraghi S, Agnoli S, Pacchioni G, Giamello E
Catalysis Today, 340, 49, 2020