Theoretical study of the interaction of ionized transition metals (Cr,Mn,Fe,Co,Ni,Cu) with argon

1990 ◽  
Vol 41 (15) ◽  
pp. 10447-10452 ◽  
Author(s):  
B. L. Hammond ◽  
W. A. Lester ◽  
M. Braga ◽  
C. A. Taft
Keyword(s):  
Transition Metals ◽  
Theoretical Study

The First Row Transition Metals on Stabilization of Biliverdin Complexes: Theoretical Study

2021 ◽  
Vol 66 (4) ◽  
pp. 516-524
Author(s):  
A. Taghizadeh ◽  
Parisa Rajabali Jamaat ◽  
Maryam Daghighi Asli
Keyword(s):  
Transition Metals ◽  
Theoretical Study

Spin-polarized transport in hydrogen-passivated graphene and silicene nanoribbons with magnetic transition-metal substituents

2016 ◽  
Vol 18 (32) ◽  
pp. 22606-22616 ◽  
Author(s):  
A. García-Fuente ◽  
L. J. Gallego ◽  
A. Vega
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Electronic Transport ◽  
Theoretical Study ◽  
Magnetic Transition ◽  
Spin Polarized ◽  
Polarized Transport ◽  
Silicene Nanoribbons ◽  
Spin Polarized Transport

We present a systematic theoretical study of the electronic transport in hydrogen passivated zigzag graphene and silicene nanoribbons with between zero and four neighboring H atoms on one edge replaced by magnetic transition metals (Fe, Co, and Ni).

Theoretical study of transition metals supported on g-C3N4 as electrochemical catalysts for CO2 reduction to CH3OH and CH4

2020 ◽  
Vol 36 ◽  
pp. 116-123 ◽  
Author(s):  
Chengcheng Ao ◽  
Beibei Feng ◽  
Siyu Qian ◽  
Lei Wang ◽  
Wei Zhao ◽  
...  
Keyword(s):  
Transition Metals ◽  
Theoretical Study ◽  
Co2 Reduction ◽  
Electrochemical Catalysts

Theoretical study of the electron structure and properties of dithiocarbamates and their complexes with transition metals

1984 ◽  
Vol 49 (12) ◽  
pp. 2744-2750 ◽  
Author(s):  
Stanislav Miertuš ◽  
Vladimír Frecer
Keyword(s):  
Transition Metals ◽  
Theoretical Study ◽  
Electron Structure ◽  
Structure And Properties ◽  
Spin Multiplicity ◽  
Model Complexes ◽  
Oxidation Reduction ◽  
Bonding Properties ◽  
Derivatives Of

The semiempirical CNDO/2 method was used to calculate the electron structure of derivatives of dithiocarbamates, R2N-CS2, as anions and radicals. We studied changes in the oxidation-reduction and bonding properties by changes of R = H, CH2, C2H5, C3H5. Calculations were also carried out on model complexes of R2N-CS2 with metals Cu, Mn, Fe, Co, Ni. Differences in the electron structure of these complexes with various numbers of ligands, various states of oxidation and varying spin multiplicity of the central atoms were evaluated.

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