scholarly journals 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

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 ◽  
Vanadium Redox

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

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

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

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 ◽  
Full Heusler

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.

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

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

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

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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