Identification of an OH-Li center in ZnO: Infrared absorption spectroscopy and density functional theory

2006 ◽  
Vol 73 (8) ◽  
Author(s):  
G. Alvin Shi ◽  
Michael Stavola ◽  
W. Beall Fowler
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Infrared Absorption ◽  
Density Functional ◽  
Infrared Absorption Spectroscopy ◽  
Functional Theory

scholarly journals Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy

2016 ◽  
Vol 18 (8) ◽  
pp. 6316-6328 ◽  
Author(s):  
Ralf Tonner ◽  
Phil Rosenow ◽  
Peter Jakob
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Infrared Absorption ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Infrared Absorption Spectroscopy ◽  
Functional Theory ◽  
Metal Organic ◽  
Tetracarboxylic Dianhydride

The structure and vibrational properties of the metal–organic interface of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) were analysed using Fourier-transform infrared absorption spectroscopy in conjunction with density functional theory calculations including dispersion forces (PBE-D3).

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.

Surface-Enhanced Infrared Absorption and Density Functional Theory Study of Dihydroxybenzene Isomer Adsorption on Silver Nanostructures

2013 ◽  
Vol 117 (16) ◽  
pp. 8170-8179 ◽  
Author(s):  
Donald A. Perry ◽  
Taylor M. Razer ◽  
Katherine M. Primm ◽  
TsungYen Chen ◽  
Jenna B. Shamburger ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Absorption ◽  
Density Functional ◽  
Silver Nanostructures ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Enhanced

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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