Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

2007 ◽  
Vol 72 (2) ◽  
pp. 348-356 ◽  
Author(s):  
B. Pintér ◽  
F. De Proft ◽  
V. Van Speybroeck ◽  
K. Hemelsoet ◽  
M. Waroquier ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Spin Polarized

scholarly journals Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

2018 ◽  
Vol 208 ◽  
pp. 87-104 ◽  
Author(s):  
Abdelaziz Cadi-Essadek ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015 ◽  
Vol 17 (44) ◽  
pp. 29764-29775 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
André Grand ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Electric Charge ◽  
Density Functional ◽  
Catalytic Site ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Local Reactivity ◽  
Spin Polarized ◽  
Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

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