An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach

2021 ◽  
Author(s):  
Madhur Babu Singh ◽  
Ajay Kumar ◽  
Pallavi Jain ◽  
Prashant Singh ◽  
Kamlesh Kumari
Keyword(s):  
Density Functional Theory ◽  
Zinc Chloride ◽  
Density Functional ◽  
Eutectic Mixture ◽  
Theory Approach ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

2009 ◽  
Vol 79 (19) ◽  
Author(s):  
Jeppe Gavnholt ◽  
Angel Rubio ◽  
Thomas Olsen ◽  
Kristian S. Thygesen ◽  
Jakob Schiøtz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Theory Approach ◽  
Hot Electron ◽  
Functional Theory ◽  
Dependent Density

HELIUM ON NANOPATTERNED SURFACES AT FINITE TEMPERATURE

2010 ◽  
Vol 24 (25n26) ◽  
pp. 4915-4922
Author(s):  
E. S. HERNANDEZ ◽  
F. ANCILOTTO ◽  
M. BARRANCO ◽  
A. HERNANDO ◽  
M. PI
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Finite Range ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Infinite Array ◽  
Dependent Density

We investigate the wetting behavior of helium on nanostructured alkali metal surfaces, at temperatures below and slightly above the bulk superfluidity threshold. Starting from a determination of the phase diagram of helium on semiinfinite planar Cs up to 3 K, performed within finite–range, temperature–dependent density functional theory, we examine the modifications of the isotherms introduced by an infinite array of nanocavities. We compare the hysterectic loops of helium on nonwettable Cs surfaces and on wettable Na substrates in the same temperature range.

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