scholarly journals The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

2004 ◽  
Vol 42 (S1) ◽  
pp. S117-S127 ◽  
Author(s):  
Ola B. Lutnæs ◽  
Torgeir A. Ruden ◽  
Trygve Helgaker
Keyword(s):  
Density Functional Theory ◽  
Nuclear Spin ◽  
Density Functional ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Hybrid Density Functional

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

2009 ◽  
Vol 130 (13) ◽  
pp. 134508 ◽  
Author(s):  
Andreas Møgelhøj ◽  
Kestutis Aidas ◽  
Kurt V. Mikkelsen ◽  
Stephan P. A. Sauer ◽  
Jacob Kongsted
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Functional Theory ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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