Density Functional Theory Investigation into the Effects of Dissolved Organic Matter on H2O2 Activation over α-Fe2O3 (001) Surfaces

2021 ◽  
Vol 125 (16) ◽  
pp. 8508-8517
Author(s):  
Bo Gong ◽  
Calvin Ku ◽  
Han-Qing Yu ◽  
Patrick H.-L. Sit
Keyword(s):  
Density Functional Theory ◽  
Organic Matter ◽  
Dissolved Organic Matter ◽  
Density Functional ◽  
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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