Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants

2021 ◽  
Author(s):  
Caspar Jonas Schattenberg ◽  
Martin Kaupp
Keyword(s):  
Exchange Energy ◽  
Shielding Constants ◽  
Nuclear Shielding ◽  
Hybrid Functionals

scholarly journals An Estimate of Mean Diamagnetic Properties

1970 ◽  
Vol 25 (3) ◽  
pp. 454-455
Author(s):  
B. M. Ludwig ◽  
J. Voitländer
Keyword(s):  
Density Matrix ◽  
Diamagnetic Susceptibility ◽  
Mean Values ◽  
Gaussian Functions ◽  
Shielding Constants ◽  
Nuclear Shielding ◽  
The Mean

Approximate closed expressions for the mean values of nuclear shielding constants and the diamagnetic susceptibility of 1Σ molecules are given which apply if a density matrix constructed over a set of pure Gaussian functions, is known

Magnetizability and nuclear shielding constants of solvated water

1996 ◽  
Vol 253 (5-6) ◽  
pp. 443-447 ◽  
Author(s):  
Kurt V. Mikkelsen ◽  
Kenneth Ruud ◽  
Trygve Helgaker
Keyword(s):  
Shielding Constants ◽  
Nuclear Shielding

OPBE: A promising density functional for the calculation of nuclear shielding constants

2006 ◽  
Vol 421 (4-6) ◽  
pp. 383-388 ◽  
Author(s):  
Ying Zhang ◽  
Anan Wu ◽  
Xin Xu ◽  
Yijing Yan
Keyword(s):  
Density Functional ◽  
Shielding Constants ◽  
Nuclear Shielding

Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution

1996 ◽  
Vol 100 (51) ◽  
pp. 19771-19782 ◽  
Author(s):  
Per-Olof Åstrand ◽  
Kurt V. Mikkelsen ◽  
Kenneth Ruud ◽  
Trygve Helgaker
Keyword(s):  
Gas Phase ◽  
Shielding Constants ◽  
Nuclear Shielding
Sign in / Sign up

Export Citation Format

Share Document