Equilibrium, Thermodynamic, and Density Functional Theory Modeling Studies for the Removal of Dichromate Ions from Wastewater Using Calix[4]arene Modified Silica Resin

2020 ◽  
Author(s):  
Ranjhan Junejo ◽  
Nida Shams Jalbani ◽  
Shahabuddin Memon ◽  
Savas Kaya ◽  
Sultan Erkan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Equilibrium Thermodynamic ◽  
Modified Silica ◽  
Functional Theory ◽  
Modeling Studies ◽  
Dichromate Ions

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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