scholarly journals Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111)

2018 ◽  
Vol 122 (9) ◽  
pp. 4963-4971 ◽  
Author(s):  
Mie Andersen ◽  
Xiaojuan Yu ◽  
Matthias Kick ◽  
Yuemin Wang ◽  
Christof Wöll ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Zno Films ◽  
Functional Theory ◽  
Infrared Reflection Absorption Spectroscopy ◽  
Infrared Reflection

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.

scholarly journals Polyphenylsilole multilayers – an insight from X-ray electron spectroscopy and density functional theory

2015 ◽  
Vol 17 (46) ◽  
pp. 31117-31124 ◽  
Author(s):  
Katharina Diller ◽  
Yong Ma ◽  
Yi Luo ◽  
Francesco Allegretti ◽  
Jianzhao Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Silicon Atom ◽  
Absorption Spectroscopy ◽  
Electron Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Photoelectron And Absorption Spectroscopy

Two polyphenylsilole compounds are characterised using X-ray photoelectron and absorption spectroscopy and density functional theory. In both compounds the positive silicon atom is flanked by two negatively charged carbon atoms.

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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