scholarly journals X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(H3buea)FeIII-X]n-(X = S2-, O2-, OH-):  Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes

2006 ◽  
Vol 128 (30) ◽  
pp. 9825-9833 ◽  
Author(s):  
Abhishek Dey ◽  
Rosalie K. Hocking ◽  
Peter Larsen ◽  
Andrew S. Borovik ◽  
Keith O. Hodgson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
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

scholarly journals The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

2016 ◽  
Vol 18 (4) ◽  
pp. 2887-2895 ◽  
Author(s):  
Thomas Dumas ◽  
Dominique Guillaumont ◽  
Clara Fillaux ◽  
Andreas Scheinost ◽  
Philippe Moisy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Absorption Spectroscopy ◽  
Chemical Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Orbital Mixing ◽  
Prussian Blue Analogs ◽  
X Ray Absorption

Multi-edge soft X-ray absorption spectroscopy is used to probe orbital mixing in actinide and lanthanide Prussian blue analogs.

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