Electronic Structures of Tris(dioxolene)chromium and Tris(dithiolene)chromium Complexes of the Electron-Transfer Series [Cr(dioxolene)3]zand [Cr(dithiolene)3]z(z= 0, 1−, 2−, 3−). A Combined Experimental and Density Functional Theoretical Study

2007 ◽  
Vol 46 (19) ◽  
pp. 7827-7839 ◽  
Author(s):  
Ruta R. Kapre ◽  
Eberhard Bothe ◽  
Thomas Weyhermüller ◽  
Serena DeBeer George ◽  
Nicoleta Muresan ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Chromium Complexes

Characterization and Electronic Structures of Five Members of the Electron Transfer Series [Re(benzene-1,2-dithiolato)3]z(z= 1+, 0, 1−, 2−, 3−): A Spectroscopic and Density Functional Theoretical Study

2009 ◽  
Vol 48 (23) ◽  
pp. 10926-10941 ◽  
Author(s):  
Stephen Sproules ◽  
Flávio Luiz Benedito ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Serena DeBeer George ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study

(α-Diimine)chromium Complexes: Molecular and Electronic Structures; A Combined Experimental and Density Functional Theoretical Study

2008 ◽  
Vol 47 (13) ◽  
pp. 5963-5970 ◽  
Author(s):  
Meenakshi Ghosh ◽  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Chromium Complexes

Hexahapto-chromium complexes of graphene: a theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (54) ◽  
pp. 28640-28644 ◽  
Author(s):  
Song Liu ◽  
Yu Lei ◽  
Yingzi Li ◽  
Tao Zhang ◽  
Huan Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Chromium Complexes

Newly reported density functional M11-L is employed to elucidate the coordination of chromium fragments with oligoacenes as the model of graphene.

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

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