scholarly journals Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

2014 ◽  
Vol 140 (22) ◽  
pp. 224705 ◽  
Author(s):  
N. Yedukondalu ◽  
G. Vaitheeswaran
Keyword(s):  
Ground State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

scholarly journals van der Waals interactions in the ground state of Mg(BH4)2from density functional theory

2011 ◽  
Vol 83 (22) ◽  
Author(s):  
A. Bil ◽  
B. Kolb ◽  
R. Atkinson ◽  
D. G. Pettifor ◽  
T. Thonhauser ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory
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