Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

2012 ◽  
Vol 18 (32) ◽  
pp. 9955-9964 ◽  
Author(s):  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Binding Thermodynamics

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

2015 ◽  
Vol 51 (10) ◽  
pp. 1764-1774 ◽  
Author(s):  
Jens Antony ◽  
Rebecca Sure ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Structure Model ◽  
Free Energies ◽  
Functional Theory ◽  
Binding Thermodynamics

A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. – Eur. J., 2012, 18, 9955–9964) is illustrated by its application to eight supramolecular complexes.

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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