Spin-orbit correction to NMR shielding constants from density functional theory

1996 ◽  
Vol 261 (3) ◽  
pp. 335-345 ◽  
Author(s):  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Orbit ◽  
Functional Theory ◽  
Orbit Correction ◽  
Shielding Constants

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 Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44785-44792
Author(s):  
Hong T. T. Nguyen ◽  
Vo T. T. Vi ◽  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Dung V. Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory

In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory.

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).

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