scholarly journals Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young׳s modulus of Ag

Data in Brief ◽  
2015 ◽  
Vol 3 ◽  
pp. 209-215 ◽  
Author(s):  
Tobias Klöffel ◽  
Erik Bitzek ◽  
Bernd Meyer
Keyword(s):  
Density Functional Theory ◽  
Elastic Constants ◽  
Density Functional ◽  
Twin Boundaries ◽  
Functional Theory ◽  
Density Functional Theory Data

scholarly journals Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

2016 ◽  
Vol 45 (10) ◽  
pp. 4309-4315 ◽  
Author(s):  
Jurn Heinen ◽  
David Dubbeldam
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Elastic Constants ◽  
Density Functional ◽  
Substitution Pattern ◽  
Functional Theory ◽  
Organic Linker

Electronic energies and elastic constants of four amino functionalized MIL-47(V) supercells were computed using the plane wave density functional theory to determine the influence of the substituent positions on the organic linker.

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