Application of density functional theory to tethered polymer chains: Effect of intermolecular attractions

2003 ◽  
Vol 119 (1) ◽  
pp. 555-564 ◽  
Author(s):  
Yuan Ye ◽  
John D. McCoy ◽  
John G. Curro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polymer Chains ◽  
Functional Theory ◽  
Tethered Polymer Chains

scholarly journals Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

2017 ◽  
Vol 19 (15) ◽  
pp. 9889-9899 ◽  
Author(s):  
Jordi Casanovas ◽  
David Zanuy ◽  
Carlos Alemán
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Dft Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Theoretical Study ◽  
Periodic Boundary Conditions ◽  
Polymer Chains ◽  
Functional Theory

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs).

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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