NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas-Kroll-Hess Hamiltonian

2013 ◽  
Vol 34 (12) ◽  
pp. 1013-1023 ◽  
Author(s):  
Terutaka Yoshizawa ◽  
Shigeyoshi Sakaki
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Shielding Constants

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

2017 ◽  
Vol 19 (21) ◽  
pp. 13496-13502 ◽  
Author(s):  
Abril C. Castro ◽  
Marcel Swart ◽  
Célia Fonseca Guerra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Base Pairs ◽  
Functional Theory ◽  
Shielding Constants ◽  
Influence Of Substituents

In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and A–U base pairs using dispersion-corrected density functional theory (DFT).

Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

1998 ◽  
Vol 296 (1-2) ◽  
pp. 93-104 ◽  
Author(s):  
O.L. Malkina ◽  
B. Schimmelpfennig ◽  
M. Kaupp ◽  
B.A. Hess ◽  
P. Chandra ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Orbit ◽  
Functional Theory ◽  
Shielding Constants

scholarly journals 14,15N NMR Shielding Constants from Density Functional Theory

2003 ◽  
Vol 107 (46) ◽  
pp. 9924-9930 ◽  
Author(s):  
Elisa Fadda ◽  
Mark E. Casida ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Shielding Constants
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