Density Functional Theory-Based Modeling of Polymer Nanocomposites

2020 ◽  
pp. 23-44
Author(s):  
Valeriy V. Ginzburg
Keyword(s):  
Density Functional Theory ◽  
Polymer Nanocomposites ◽  
Density Functional ◽  
Functional Theory

scholarly journals The excess electron in polymer nanocomposites

2018 ◽  
Vol 20 (43) ◽  
pp. 27528-27538 ◽  
Author(s):  
Fernan Saiz ◽  
Nick Quirke
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Polymer Nanocomposites ◽  
Density Functional ◽  
Excess Electron ◽  
Functional Theory ◽  
Excess Electrons

We have used ab initio molecular dynamics and density-functional theory (DFT) calculations at the B3LYP/6-31G** level of theory to evaluate the energy and localisation of excess electrons at a number of representative interfaces of polymer nanocomposites.

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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