scholarly journals Structure, elastic and dynamical properties of KN3 and RbN3: A van der Waals density functional study

2013 ◽  
Vol 23 ◽  
pp. 17-25 ◽  
Author(s):  
K. Ramesh Babu ◽  
G. Vaitheeswaran
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Density Functional Study ◽  
Dynamical Properties

scholarly journals Potassium intercalation in graphite: A van der Waals density-functional study

2007 ◽  
Vol 76 (15) ◽  
Author(s):  
Eleni Ziambaras ◽  
Jesper Kleis ◽  
Elsebeth Schröder ◽  
Per Hyldgaard
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Density Functional Study

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

2010 ◽  
Vol 132 (9) ◽  
pp. 094106 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Zhongqing Wu ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Crystal ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Study ◽  
Density Functional Study

Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films

2016 ◽  
Vol 18 (21) ◽  
pp. 14449-14453 ◽  
Author(s):  
Yanhua Guo ◽  
Zhengfei Wang ◽  
Lizhi Zhang ◽  
Xiaodong Shen ◽  
Feng Liu
Keyword(s):  
Contact Angle ◽  
Surface Energy ◽  
Density Functional ◽  
Van Der Waals ◽  
Thickness Dependence ◽  
Functional Study ◽  
Water Droplets ◽  
Density Functional Study

We have performed a systematic density functional study of surface energy of MoS2 films as a function of thickness from one to twelve layers with the consideration of van der Waals (vdW) interactions using the vdW-DF and DFT-D2 methods.

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