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

Katharine Page; Matthew W. Stoltzfus; Young-Il Kim; Thomas Proffen; Patrick M. Woodward; Anthony K. Cheetham; Ram Seshadri

doi:10.1002/chin.200742004

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

ChemInform ◽

10.1002/chin.200742004 ◽

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

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

Chemistry of Materials ◽

10.1021/cm0709673 ◽

2007 ◽

Vol 19 (16) ◽

pp. 4037-4042 ◽

Cited By ~ 75

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

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Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

Journal of the American Chemical Society ◽

10.1021/jacs.7b01398 ◽

2017 ◽

Vol 139 (21) ◽

pp. 7273-7286 ◽

Cited By ~ 58

Author(s):

Joshua M. Stratford ◽

Martin Mayo ◽

Phoebe K. Allan ◽

Oliver Pecher ◽

Olaf J. Borkiewicz ◽

...

Keyword(s):

Density Functional Theory ◽

Distribution Function ◽

Solid State ◽

Solid State Nmr ◽

Pair Distribution Function ◽

Density Functional ◽

Function Analysis ◽

Functional Theory ◽

Sodium Storage

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Investigations on average and local structures of Li(Li1/6Mn1/2Ni1/6Co1/6)O2 by the pair distribution function and the density functional theory

Journal of Power Sources ◽

10.1016/j.jpowsour.2015.09.024 ◽

2015 ◽

Vol 299 ◽

pp. 280-285 ◽

Cited By ~ 1

Author(s):

Yasushi Idemoto ◽

Kazumasa Akatsuka ◽

Naoto Kitamura

Keyword(s):

Density Functional Theory ◽

Distribution Function ◽

Pair Distribution Function ◽

Density Functional ◽

Functional Theory ◽

Local Structures ◽

The Density Functional Theory

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

Physical Chemistry Chemical Physics ◽

10.1039/b922993k ◽

2010 ◽

Vol 12 (13) ◽

pp. 3239 ◽

Cited By ~ 83

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

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Local Structure of Proton-Conducting Lanthanum Tungstate La28–xW4+xO54+δ: a Combined Density Functional Theory and Pair Distribution Function Study

Chemistry of Materials ◽

10.1021/cm401466r ◽

2013 ◽

Vol 25 (11) ◽

pp. 2378-2384 ◽

Cited By ~ 18

Author(s):

Liv-Elisif Kalland ◽

Anna Magrasó ◽

Alessandro Mancini ◽

Cristina Tealdi ◽

Lorenzo Malavasi

Keyword(s):

Density Functional Theory ◽

Distribution Function ◽

Local Structure ◽

Pair Distribution Function ◽

Density Functional ◽

Functional Theory ◽

Proton Conducting ◽

Function Study

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

Inorganic Chemistry ◽

10.1021/ic5026334 ◽

2015 ◽

Vol 54 (4) ◽

pp. 1194-1196 ◽

Cited By ~ 7

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

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Local structure analysis on (La,Ba)(Ga,Mg)O3−δ by the pair distribution function method using a neutron source and density functional theory calculations

Solid State Communications ◽

10.1016/j.ssc.2013.03.026 ◽

2013 ◽

Vol 163 ◽

pp. 46-49 ◽

Cited By ~ 4

Author(s):

Naoto Kitamura ◽

Sven C. Vogel ◽

Yasushi Idemoto

Keyword(s):

Density Functional Theory ◽

Distribution Function ◽

Structure Analysis ◽

Neutron Source ◽

Local Structure ◽

Pair Distribution Function ◽

Density Functional ◽

Function Method ◽

Density Functional Theory Calculations ◽

Functional Theory

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Local and average structures of the spin-glass pyrochloreY2Mo2O7from neutron diffraction and neutron pair distribution function analysis

Physical Review B ◽

10.1103/physrevb.79.014427 ◽

2009 ◽

Vol 79 (1) ◽

Cited By ~ 40

Author(s):

J. E. Greedan ◽

Delphine Gout ◽

A. D. Lozano-Gorrin ◽

Shahab Derahkshan ◽

Th. Proffen ◽

...

Keyword(s):

Distribution Function ◽

Neutron Diffraction ◽

Spin Glass ◽

Pair Distribution Function ◽

Function Analysis ◽

Neutron Pair ◽

Average Structures

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Conformational stability, spectroscopic (FT-IR, FT-Raman and UV–Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.091 ◽

2015 ◽

Vol 138 ◽

pp. 406-423 ◽

Cited By ~ 8

Author(s):

S. Saravanan ◽

V. Balachandran

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Function Analysis ◽

Conformational Stability ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Ft Raman

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13C NMR and Fukui function analysis on C82hydroxylated fullerene through density functional theory

Molecular Physics ◽

10.1080/00268976.2013.877168 ◽

2014 ◽

Vol 112 (15) ◽

pp. 1987-1999 ◽

Cited By ~ 4

Author(s):

C.I. Méndez-Barrientos ◽

R. Flores-Moreno ◽

J. Muñoz-Maciel ◽

J.G. Rodríguez-Zavala

Keyword(s):

Density Functional Theory ◽

13C Nmr ◽

Density Functional ◽

Function Analysis ◽

Fukui Function ◽

Functional Theory

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