Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

2011 ◽  
Vol 391 (1) ◽  
pp. 92-100 ◽  
Author(s):  
Mark Rudolph ◽  
Tom Ziegler ◽  
Jochen Autschbach
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Time Dependent ◽  
Ligand Field ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

2017 ◽  
Vol 19 (43) ◽  
pp. 29068-29076 ◽  
Author(s):  
Yu-Te Chan ◽  
Ming-Kang Tsai
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory ◽  
Square Planar ◽  
Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

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