Density functional theory of the elastic constants of a nematic liquid crystal

1991 ◽  
Vol 72 (4) ◽  
pp. 911-926 ◽  
Author(s):  
A.M. Somoza ◽  
P. Tarazona
Keyword(s):  
Density Functional Theory ◽  
Liquid Crystal ◽  
Nematic Liquid Crystal ◽  
Elastic Constants ◽  
Density Functional ◽  
Functional Theory

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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