scholarly journals Simulating extended structures: a powerful crystallographic tool when interpreting X-ray absorption spectroscopy data

2007 ◽  
Vol 63 (a1) ◽  
pp. s99-s99
Author(s):  
M. O. Figueiredo
Keyword(s):  
Absorption Spectroscopy ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption

Elucidation of structures and lithium environments for an organo-sulfur cathode

2019 ◽  
Vol 21 (34) ◽  
pp. 18667-18679
Author(s):  
Lisa Djuandhi ◽  
Neeraj Sharma ◽  
Bruce C. C. Cowie ◽  
Thanh V. Nguyen ◽  
Aditya Rawal
Keyword(s):  
Solid State ◽  
Absorption Spectroscopy ◽  
Solid State Nmr ◽  
Spectroscopy Data ◽  
Sulfur Cathode ◽  
X Ray ◽  
Depth Analysis ◽  
X Ray Absorption

In-depth analysis of solid state NMR, XRD and X-ray absorption spectroscopy data is used to detail the function of an organo-sulfur cathode.

Application of the Generalized 2D Correlation Analysis to Dynamic Near-Edge X-ray Absorption Spectroscopy Data

2005 ◽  
Vol 127 (6) ◽  
pp. 1906-1912 ◽  
Author(s):  
Peter Haider ◽  
Yuan Chen ◽  
Sangyun Lim ◽  
Gary L. Haller ◽  
Lisa Pfefferle ◽  
...  
Keyword(s):  
Correlation Analysis ◽  
Absorption Spectroscopy ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption ◽  
2D Correlation Analysis

KEMP: A program script for automated biological x-ray absorption spectroscopy data reduction

2006 ◽  
Vol 77 (6) ◽  
pp. 063105 ◽  
Author(s):  
Malgorzata Korbas ◽  
Daniel Fulla Marsa ◽  
Wolfram Meyer-Klaucke
Keyword(s):  
Absorption Spectroscopy ◽  
Data Reduction ◽  
Spectroscopy Data ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Multivariate curve resolution applied to in situ X-ray absorption spectroscopy data: An efficient tool for data processing and analysis

2014 ◽  
Vol 840 ◽  
pp. 20-27 ◽  
Author(s):  
Alexey Voronov ◽  
Atsushi Urakawa ◽  
Wouter van Beek ◽  
Nikolaos E. Tsakoumis ◽  
Hermann Emerich ◽  
...  
Keyword(s):  
Data Processing ◽  
Absorption Spectroscopy ◽  
Multivariate Curve Resolution ◽  
Spectroscopy Data ◽  
Efficient Tool ◽  
X Ray ◽  
Curve Resolution ◽  
X Ray Absorption

scholarly journals In situ X-ray absorption spectroscopy data during formation of active Pt- and Pd-sites in functionalized UiO-67 metal-organic frameworks

Data in Brief ◽  
2019 ◽  
Vol 25 ◽  
pp. 104280 ◽  
Author(s):  
Aram L. Bugaev ◽  
Alina A. Skorynina ◽  
Elizaveta G. Kamyshova ◽  
Kirill A. Lomachenko ◽  
Alexander A. Guda ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Metal Organic Frameworks ◽  
Spectroscopy Data ◽  
X Ray ◽  
Metal Organic ◽  
X Ray Absorption

Simulating the XANES of metalloenzymes – a case study

2002 ◽  
Vol 10 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Ana Mijovilovich ◽  
Wolfram Meyer-Klaucke
Keyword(s):  
Data Analysis ◽  
Absorption Spectroscopy ◽  
Theory Development ◽  
Structural Models ◽  
Spectroscopy Data ◽  
X Ray ◽  
Catalytic Mechanisms ◽  
X Ray Absorption ◽  
Future Theory

The analysis of XANES patterns is very indicative for screening samples. Powerful X-ray absorption spectroscopy data-analysis programs can simulate these patterns. Here, a case study on two structural motifs is presented: a non-heme Fe site (2-His-1-carboxylate motif) and the metallo β-lactamase dinuclear Zn site. Simulations of the edge shapes for different structural models will be compared with experimental results, pointing out limitations and challenges. The influence of single neighbouring atoms in the first and second shell on the resulting XANES pattern is discussed. Insights into catalytic mechanisms and the requirements for future theory development are addressed.

Sign in / Sign up

Export Citation Format

Share Document