Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin

2010 ◽  
Vol 12 (13) ◽  
pp. 3239 ◽  
Author(s):  
Claire E. White ◽  
John L. Provis ◽  
Thomas Proffen ◽  
Daniel P. Riley ◽  
Jannie S. J. van Deventer
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Functional Theory ◽  
Pdf Analysis

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory

2007 ◽  
Vol 19 (16) ◽  
pp. 4037-4042 ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

Pair Distribution Function and Density Functional Theory Analyses of Hydrogen Trapping by γ-MnO2

2015 ◽  
Vol 54 (4) ◽  
pp. 1194-1196 ◽  
Author(s):  
Kévin Galliez ◽  
Philippe Deniard ◽  
Christophe Payen ◽  
David Lambertin ◽  
Florence Bart ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Hydrogen Trapping ◽  
Functional Theory

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.

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