F K-edge X-ray absorption near-edge structure (XANES) of AlF3 polymorphs: combining ab initio calculations with Walsh correlation diagrams

2006 ◽  
Vol 8 (15) ◽  
pp. 1807 ◽  
Author(s):  
Sven L. M. Schroeder ◽  
Norbert Weiher
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure

2016 ◽  
Vol 18 (29) ◽  
pp. 19621-19630 ◽  
Author(s):  
Janis Timoshenko ◽  
Atal Shivhare ◽  
Robert W. J. Scott ◽  
Deyu Lu ◽  
Anatoly I. Frenkel
Keyword(s):  
Ab Initio ◽  
Metal Nanoparticles ◽  
Local Structure ◽  
Heterogeneous Catalysts ◽  
Edge Structure ◽  
X Ray ◽  
Metal Impurities ◽  
Local Environments ◽  
X Ray Absorption ◽  
Xanes Analysis

XANES analysis guided by ab initio modeling is proposed for refinement of local environments around metal impurities in heterogeneous catalysts.

scholarly journals Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

2014 ◽  
Vol 116 (9) ◽  
pp. 093703 ◽  
Author(s):  
Rafael Sarmiento-Pérez ◽  
Silvana Botti ◽  
Claudia S. Schnohr ◽  
Iver Lauermann ◽  
Angel Rubio ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations

2007 ◽  
Vol 111 (1) ◽  
pp. 75-79 ◽  
Author(s):  
Deborah M. Aruguete ◽  
Matthew A. Marcus ◽  
Liang-shi Li ◽  
Andrew Williamson ◽  
Sirine Fakra ◽  
...  
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Cdse Nanorods

New developments in the theory and interpretation of X-ray spectra based on fast parallel calculations

2002 ◽  
Vol 10 (1) ◽  
pp. 43-45 ◽  
Author(s):  
J. J. Rehr ◽  
A. L. Ankudinov
Keyword(s):  
Ab Initio ◽  
Structural Biology ◽  
Significant Progress ◽  
Edge Structure ◽  
New Developments ◽  
X Ray ◽  
The Past ◽  
Current State ◽  
X Ray Absorption ◽  
Made In

There has been dramatic progress over the past decade both in theory and inab initiocalculations of X-ray absorption fine structure. Significant progress has also been made in understanding X-ray absorption near-edge structure (XANES). This contribution briefly reviews the developments in this field leading up to the current state. One of the key advances has been the development of severalab initiocodes such asFEFF, which permit an interpretation of the spectra in terms of geometrical and electronic properties of a material. Despite this progress, XANES calculations have remained challenging both to compute and to interpret. However, recent advances based on parallel Lanczos multiple-scattering algorithms have led to speed increases of typically two orders of magnitude, making fast calculations practicable. Improvements in the interpretation of near-edge structure have also been made. It is suggested that these developments can be advantageous in structural biology,e.g.in post-genomics studies of metalloproteins.

Electronic Structure of the Spinel Li4Ti5O12 Studied by ab initio Calculations and X-Ray Absorption Spectroscopy.

ChemInform ◽  
2004 ◽  
Vol 35 (43) ◽  
Author(s):  
Pierre-Emmanuel Lippens ◽  
Manfred Womes ◽  
Pierre Kubiak ◽  
Jean-Claude Jumas ◽  
Josette Olivier-Fourcade
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Ab Initio XAFS and XANES Standards

1993 ◽  
Vol 307 ◽  
Author(s):  
J. J. Rehr ◽  
S. I. Zabinsky ◽  
R. C. Albers
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Multiple Scattering ◽  
State Of The Art ◽  
Experimental Measurements ◽  
Edge Structure ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Absorption ◽  
Better Than

ABSTRACTAb initio x-ray-absorption fine structure (XAFS) and x-ray-absorption near edge structure (XANES) standards are developed for molecules and solids. These standard XAFS spectra are obtained from ab initio XAFS calculations, using an automated code, FEFF, which we have extended to include multiple-scattering (MS) and XANES calculations. Our treatment is based on state-of-the-art curved-wave MS theory. Sample results are presented and compared with experiment. We find that these theoretical standards are comparable with experimental measurements, yielding distance determinations better than 0.02 Å and coordination numbers better than 20%. Our approach also gives a new MS interpretation of the σ* shape-resonances in XANES.

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