scholarly journals Toward a Chemical Mechanism of Proton Pumping by the B-Type CytochromecOxidases: Application of Density Functional Theory to Cytochromeba3ofThermus thermophilus

2008 ◽  
Vol 130 (45) ◽  
pp. 15002-15021 ◽  
Author(s):  
James A. Fee ◽  
David A. Case ◽  
Louis Noodleman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Proton Pumping ◽  
Chemical Mechanism ◽  
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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