Hydration and Water Exchange of Zinc(II) Ions. Application of Density Functional Theory

1997 ◽  
Vol 119 (33) ◽  
pp. 7843-7850 ◽  
Author(s):  
Michael Hartmann ◽  
Timothy Clark ◽  
Rudi van Eldik
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Exchange ◽  
Functional Theory

Density functional theory studies on the solvent effects in Al(H2O)63+ water-exchange reactions: the number and arrangement of outer-sphere water molecules

2018 ◽  
Vol 20 (10) ◽  
pp. 7342-7350 ◽  
Author(s):  
Li Liu ◽  
Jing Zhang ◽  
Shaonan Dong ◽  
Fuping Zhang ◽  
Ye Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Water Exchange ◽  
Outer Sphere ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Functional Theory ◽  
The One

The most representative pathway with Nm′ = 6 for the water-exchange reactions in Al(H2O)63+ is obtained by the “One-by-one” method.

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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