scholarly journals Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory

2011 ◽  
Vol 7 (7) ◽  
pp. 2175-2188 ◽  
Author(s):  
Jochen Autschbach ◽  
Serguei Patchkovskii ◽  
Ben Pritchard
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Paramagnetic Nmr ◽  
Zeroth Order ◽  
Functional Theory ◽  
Regular Approximation

scholarly journals Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

2016 ◽  
Vol 115 (1-2) ◽  
pp. 214-227 ◽  
Author(s):  
Roberto Di Remigio ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Peter Hrobarik ◽  
Luca Frediani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Paramagnetic Nmr ◽  
Functional Theory ◽  
Model Application ◽  
Epr Parameters

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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