Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory

2004 ◽  
Vol 12 (5) ◽  
pp. 1017-1029 ◽  
Author(s):  
Robert D Boyer ◽  
Ju Li ◽  
Shigenobu Ogata ◽  
Sidney Yip
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Shear Deformations ◽  
Functional Theory ◽  
Empirical Potentials

Interface structure and reactivity of water-oxidation Ru–polyoxometalate catalysts on functionalized graphene electrodes

2014 ◽  
Vol 16 (11) ◽  
pp. 5333-5341 ◽  
Author(s):  
Changru Ma ◽  
Simone Piccinin ◽  
Stefano Fabris
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Interface Structure ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Empirical Potentials ◽  
Electrode Interface ◽  
Catalyst Electrode

We combine classical empirical potentials and density functional theory (DFT) calculations to characterize the catalyst/electrode interface of a promising device for artificial photosynthesis.

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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