scholarly journals L-Edge X-ray Absorption Spectroscopy and DFT Calculations on Cu2O2 Species: Direct Electrophilic Aromatic Attack by Side-on Peroxo Bridged Dicopper(II) Complexes

2013 ◽  
Vol 135 (46) ◽  
pp. 17417-17431 ◽  
Author(s):  
Munzarin F. Qayyum ◽  
Ritimukta Sarangi ◽  
Kiyoshi Fujisawa ◽  
T. Daniel P. Stack ◽  
Kenneth D. Karlin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Ligand K-edge X-ray Absorption Spectroscopy and DFT Calculations on [Fe3S4]0,+Clusters:  Delocalization, Redox, and Effect of the Protein Environment

2004 ◽  
Vol 126 (51) ◽  
pp. 16868-16878 ◽  
Author(s):  
Abhishek Dey ◽  
Thorsten Glaser ◽  
Jose J.-G. Moura ◽  
Richard H. Holm ◽  
Britt Hedman ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption ◽  
Protein Environment

scholarly journals Pump–probe XAS investigation of the triplet state of an Ir photosensitizer with chromenopyridinone ligands

2018 ◽  
Vol 17 (7) ◽  
pp. 896-902 ◽  
Author(s):  
Grigory Smolentsev ◽  
Kaj M. van Vliet ◽  
Nicolo Azzaroli ◽  
Jeroen A. van Bokhoven ◽  
Albert M. Brouwer ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Triplet State ◽  
Absorption Spectroscopy ◽  
Triplet Excited State ◽  
Pump Probe ◽  
X Ray ◽  
X Ray Absorption

The triplet excited state of a new Ir-based photosensitizer with two chromenopyridinone and one bipyridine-based ligands has been studied by pump–probe X-ray absorption spectroscopy (XANES) coupled with DFT calculations.

scholarly journals Probing the mechanism of CO2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

2015 ◽  
Vol 17 (33) ◽  
pp. 21448-21457 ◽  
Author(s):  
Walter S. Drisdell ◽  
Roberta Poloni ◽  
Thomas M. McDonald ◽  
Tod A. Pascal ◽  
Liwen F. Wan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Co2 Capture ◽  
Metal Organic Frameworks ◽  
The Novel ◽  
X Ray ◽  
Metal Organic ◽  
X Ray Absorption

In situ X-ray absorption spectroscopy, coupled with DFT calculations, uncovers the details of the novel mechanism for CO2 adsorption in diamine-appended metal–organic frameworks.

scholarly journals X-ray absorption spectroscopy of exemplary platinum porphyrin and corrole derivatives: metal- versus ligand-centered oxidation

RSC Advances ◽  
2021 ◽  
Vol 11 (51) ◽  
pp. 32269-32274
Author(s):  
Benjamin D. Matson ◽  
Kolle E. Thomas ◽  
Abraham B. Alemayehu ◽  
Abhik Ghosh ◽  
Ritimukta Sarangi
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Ligand Field ◽  
X Ray ◽  
Field Effects ◽  
Platinum Porphyrin ◽  
X Ray Absorption

Platinum L3-edge XAS and DFT calculations on three well-characterized Pt porphyrinoid complexes have provided detailed insights into metal- versus ligand-centered oxidation and ligand field effects.

The Molecular Pathway to ZIF-7 Microrods Revealed by In Situ Time-Resolved Small- and Wide-Angle X-Ray Scattering, Quick-Scanning Extended X-Ray Absorption Spectroscopy, and DFT Calculations

2013 ◽  
Vol 19 (24) ◽  
pp. 7809-7816 ◽  
Author(s):  
Maarten Goesten ◽  
Eli Stavitski ◽  
Evgeny A. Pidko ◽  
Canan Gücüyener ◽  
Bart Boshuizen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Wide Angle ◽  
Time Resolved ◽  
X Ray ◽  
Molecular Pathway ◽  
X Ray Scattering ◽  
X Ray Absorption ◽  
Ray Scattering

Facilitated Hydride Binding in an Fe−Fe Hydrogenase Active−Site Biomimic Revealed by X-ray Absorption Spectroscopy and DFT Calculations

2007 ◽  
Vol 46 (26) ◽  
pp. 11094-11105 ◽  
Author(s):  
Simone Löscher ◽  
Lennart Schwartz ◽  
Matthias Stein ◽  
Sascha Ott ◽  
Michael Haumann
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Active Site ◽  
X Ray ◽  
X Ray Absorption

Geometric structure of Sn dopants in sputtered TiO2film revealed by x-ray absorption spectroscopy and first-principles DFT calculations

2018 ◽  
Vol 5 (4) ◽  
pp. 046412 ◽  
Author(s):  
Toshihiro Okajima ◽  
Junjun Jia ◽  
Yuzo Shigesato
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Geometric Structure ◽  
First Principles ◽  
X Ray ◽  
X Ray Absorption

Chemical and structural applications of X-ray absorption spectroscopy in mineralogy

1989 ◽  
Vol 86 ◽  
pp. 1533-1545 ◽  
Author(s):  
A. Manceau ◽  
J.M. Combes ◽  
G. Calas
Keyword(s):  
Absorption Spectroscopy ◽  
X Ray ◽  
Structural Applications ◽  
X Ray Absorption

Identification of Mono- and Bidentate Carboxylate Surface Species on Cu(111) using X-Ray Absorption Spectroscopy

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-537-C2-538 ◽  
Author(s):  
A. Schertel ◽  
Ch. Wöll ◽  
M. Grunze
Keyword(s):  
Absorption Spectroscopy ◽  
Surface Species ◽  
X Ray ◽  
X Ray Absorption
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