scholarly journals Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment

2013 ◽  
Vol 138 (4) ◽  
pp. 044708 ◽  
Author(s):  
L. Sementa ◽  
M. Wijzenbroek ◽  
B. J. van Kolck ◽  
M. F. Somers ◽  
A. Al-Halabi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reactive Scattering ◽  
Reaction Parameter ◽  
Functional Theory ◽  
Specific Reaction ◽  
Parameter Approach

Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111)

2013 ◽  
Vol 139 (24) ◽  
pp. 244707 ◽  
Author(s):  
J. M. Boereboom ◽  
M. Wijzenbroek ◽  
M. F. Somers ◽  
G. J. Kroes
Keyword(s):  
Density Functional ◽  
Reactive Scattering ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

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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