A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

2014 ◽  
Vol 114 (15) ◽  
pp. 1019-1029 ◽  
Author(s):  
Hristina R. Zhekova ◽  
Michael Seth ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electron Spectra

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.

scholarly journals Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

2008 ◽  
Vol 4 (9) ◽  
pp. 1449-1459 ◽  
Author(s):  
Michael Bühl ◽  
Christoph Reimann ◽  
Dimitrios A. Pantazis ◽  
Thomas Bredow ◽  
Frank Neese
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Functional Theory
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