On the Location of Boron in SiO 2 ‐embedded Si Nanocrystals – An X‐ray Absorption Spectroscopy and Density Functional Theory Study

physica status solidi (b) ◽

10.1002/pssb.202000623 ◽

2021 ◽

Author(s):

Daniel Hiller ◽

Dirk König ◽

Peter Nagel ◽

Michael Merz ◽

Stefan Schuppler ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Si Nanocrystals ◽

X Ray Absorption

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Electronic Control of the “Bailar Twist” in Formally d0-d2Molybdenum Tris(dithiolene) Complexes: A Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Theory Study

Inorganic Chemistry ◽

10.1021/ic800494h ◽

2008 ◽

Vol 47 (14) ◽

pp. 6382-6392 ◽

Author(s):

Adam L. Tenderholt ◽

Robert K. Szilagyi ◽

Richard H. Holm ◽

Keith O. Hodgson ◽

Britt Hedman ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Electronic Control ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Bailar Twist ◽

X Ray Absorption

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A Combined Operando Synchrotron X-ray Absorption Spectroscopy and First-Principles Density Functional Theory Study to Unravel the Vanadium Redox Paradox in the Na3V2(PO4)2F3–Na3V2(PO4)2FO2 Compositions

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c06967 ◽

2020 ◽

Vol 124 (43) ◽

pp. 23511-23522

Author(s):

Long H. B. Nguyen ◽

Antonella Iadecola ◽

Stéphanie Belin ◽

Jacob Olchowka ◽

Christian Masquelier ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x–(x= 3, 2)

Journal of the American Chemical Society ◽

10.1021/ja510067v ◽

2015 ◽

Vol 137 (7) ◽

pp. 2506-2523 ◽

Author(s):

Matthias W. Löble ◽

Jason M. Keith ◽

Alison B. Altman ◽

S. Chantal E. Stieber ◽

Enrique R. Batista ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption

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Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)

The Journal of Physical Chemistry C ◽

10.1021/jp065160x ◽

2007 ◽

Vol 111 (8) ◽

pp. 3333-3340 ◽

Author(s):

Nicholas A. Besley ◽

Adam Noble

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Defect formation in graphene nanosheets by acid treatment: an x-ray absorption spectroscopy and density functional theory study

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/41/6/062001 ◽

2008 ◽

Vol 41 (6) ◽

pp. 062001 ◽

Author(s):

V A Coleman ◽

R Knut ◽

O Karis ◽

H Grennberg ◽

U Jansson ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Acid Treatment ◽

Density Functional ◽

Defect Formation ◽

Graphene Nanosheets ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Surface Science ◽

10.1016/j.susc.2008.10.043 ◽

2009 ◽

Vol 603 (1) ◽

pp. 158-164 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

X Ray Absorption

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Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00418b ◽

2021 ◽

Author(s):

Lalrinkima ◽

C. E. Ekuma ◽

T. C. Chibueze ◽

L. A. Fomin ◽

I. V. Malikov ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

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High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c3cp53133c ◽

2013 ◽

Vol 15 (48) ◽

pp. 20911 ◽

Author(s):

Frederico A. Lima ◽

Ragnar Bjornsson ◽

Thomas Weyhermüller ◽

Perumalreddy Chandrasekaran ◽

Pieter Glatzel ◽

...

Keyword(s):

Density Functional Theory ◽

High Resolution ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic8004932 ◽

2008 ◽

Vol 47 (12) ◽

pp. 5365-5371 ◽

Author(s):

Stosh A. Kozimor ◽

Ping Yang ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Carol J. Burns ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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