The nuclear Fukui function and Berlin’s binding function in density functional theory

1996 ◽  
Vol 105 (11) ◽  
pp. 4664-4667 ◽  
Author(s):  
Bart G. Baekelandt
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fukui Function ◽  
Functional Theory ◽  
Binding Function ◽  
Nuclear Fukui Function

13C NMR and Fukui function analysis on C82hydroxylated fullerene through density functional theory

2014 ◽  
Vol 112 (15) ◽  
pp. 1987-1999 ◽  
Author(s):  
C.I. Méndez-Barrientos ◽  
R. Flores-Moreno ◽  
J. Muñoz-Maciel ◽  
J.G. Rodríguez-Zavala
Keyword(s):  
Density Functional Theory ◽  
13C Nmr ◽  
Density Functional ◽  
Function Analysis ◽  
Fukui Function ◽  
Functional Theory

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

2016 ◽  
Vol 12 (12) ◽  
pp. 5777-5787 ◽  
Author(s):  
Farnaz Heidar-Zadeh ◽  
Ramón Alain Miranda-Quintana ◽  
Toon Verstraelen ◽  
Patrick Bultinck ◽  
Paul W. Ayers
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fukui Function ◽  
Functional Theory

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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