DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+:  Comparison with Proton ENDOR Data

2001 ◽  
Vol 105 (36) ◽  
pp. 8333-8338 ◽  
Author(s):  
Sarah C. Larsen
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Endor Data

scholarly journals Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2017 ◽  
Vol 24 (20) ◽  
pp. 5124-5133 ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

1996 ◽  
Vol 104 (2) ◽  
pp. 629-635 ◽  
Author(s):  
Berta Fernández ◽  
Ove Christiansen ◽  
Ota Bludsky ◽  
Poul Jo/rgensen ◽  
Kurt V. Mikkelsen
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Solvated Molecules
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