Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory

1998 ◽  
Vol 37 (3) ◽  
pp. 1159-1166 ◽  
Author(s):  
Huanhua Pan ◽  
James A. Ritter ◽  
Perla B. Balbuena
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Heats Of Adsorption

Binary Isosteric Heats of Adsorption in Carbon Predicted from Density Functional Theory

Langmuir ◽  
1999 ◽  
Vol 15 (13) ◽  
pp. 4570-4578 ◽  
Author(s):  
Huanhua Pan ◽  
James A. Ritter ◽  
Perla B. Balbuena
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Heats Of Adsorption

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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