scholarly journals High Covalence in CuSO4 and the Radicalization of Sulfate: An X-Ray Absorption and Density Functional Study.

ChemInform ◽  
2005 ◽  
Vol 36 (9) ◽  
Author(s):  
Robert K. Szilagyi ◽  
Patrick Frank ◽  
Serena DeBeer George ◽  
Britt Hedman ◽  
Keith O. Hodgson
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
X Ray Absorption

High Covalence in CuSO4and the Radicalization of Sulfate:  An X-ray Absorption and Density Functional Study

2004 ◽  
Vol 43 (26) ◽  
pp. 8318-8329 ◽  
Author(s):  
Robert K. Szilagyi ◽  
Patrick Frank ◽  
Serena DeBeer George ◽  
Britt Hedman ◽  
Keith O. Hodgson
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
X Ray Absorption

Copper(II)–π interaction in cis-[Cu(orotato)(NH3)2] and the crystal structure of [Cu(orotato)(H2O)4]·H2O: X-ray, vibrational spectroscopy and density functional study

Polyhedron ◽  
2007 ◽  
Vol 26 (15) ◽  
pp. 4303-4313 ◽  
Author(s):  
Danuta Michalska ◽  
Katarzyna Hernik ◽  
Rafał Wysokiński ◽  
Barbara Morzyk-Ociepa ◽  
Adam Pietraszko
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
In Cis

scholarly journals Kinetics of the sulfur oxidation on palladium: A combined in situ x-ray photoelectron spectroscopy and density-functional study

2012 ◽  
Vol 136 (9) ◽  
pp. 094702 ◽  
Author(s):  
Karin Gotterbarm ◽  
Nicola Luckas ◽  
Oliver Höfert ◽  
Michael P. A. Lorenz ◽  
Regine Streber ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Sulfur Oxidation ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
Kinetics Of

Electronic structure of twisted and planar rubrene molecules: a density functional study

2018 ◽  
Vol 20 (27) ◽  
pp. 18623-18629 ◽  
Author(s):  
T. Mukherjee ◽  
Sumona Sinha ◽  
M. Mukherjee
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Functional Study ◽  
Functional Theory ◽  
X Ray ◽  
Homo And Lumo ◽  
X Ray Absorption

X-ray absorption spectra (XAS), the density of states (DOS) and the electron density distribution of the HOMO and LUMO for flat and twisted rubrene molecules have been calculated using density functional theory (DFT).

X-ray emission spectroscopy and density functional study of CO/Fe(100)

2012 ◽  
Vol 136 (3) ◽  
pp. 034702 ◽  
Author(s):  
J. Gladh ◽  
H. Öberg ◽  
Jibiao Li ◽  
M. P. Ljungberg ◽  
A. Matsuda ◽  
...  
Keyword(s):  
Emission Spectroscopy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray

What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

2014 ◽  
Vol 50 (24) ◽  
pp. 3187-3190 ◽  
Author(s):  
Richard Terrett ◽  
Simon Petrie ◽  
Ron J. Pace ◽  
Robert Stranger
Keyword(s):  
Crystal Structure ◽  
Photosystem Ii ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Mechanism ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray

The structure of the water oxidising complex in the Sr-substituted X-ray crystal structure of photosystem II and its differences relative to the Ca-containing system, have been rationalized by a density functional study.

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