Books and Codes
Books:Nonfiction
Modern Techniques for Circular Dichroism and Synchrotron Radiation Circular Dichroism Spectroscopy
Bonnie A. Wallace and Robert W. Janes
2009, IOS Press,US
ISBN:1607500000
ISBN-13:9781607500001 
The first monograph published that focuses on the emerging technique of synchrotron radiation circular dichroism (SRCD), a technique in which the editors are recognised world experts.
Introduction to XAFS
A Practical Guide to X-ray Absorption Fine Structure Spectroscopy
Grant Bunker, Illinois Institute of Technology
ISBN-13: 9780521767750
A coherent introduction for researchers (e.g. chemistry and physics graduate students) who are just starting XAFS-based research. It covers the basics of experiment, theory, and data analysis, with concise examples in Mathematica 7, a good quantity of new and previously unpublished material, and pointers to more detailed treatments where such things are available. Companion material such as data analysis examples using various programs, and source code in Mathematica 7 will be posted on the companion web site.
Cademartiri, Ludovico / Ozin, Geoffrey A.
ISBN-10: 3-527-32626-X
ISBN-13: 978-3-527-32626-6 - Wiley-VCH, Weinheim
A new approach as a textbook, ideal for interdisciplinary courses, bridging chemistry, materials science, physics and biology.
PLASTIC FANTASTIC:How the Biggest Fraud in Physics Shook The Scientific World
Eugene Samuel Reich
Macmillan Science
ISBN 0-230-22467-9
Codes
http://gnxas.unicam.it/
The GNXAS package is and advanced software for EXAFS data analysis based on multiple-scattering (MS) calculations and a rigorous fitting procedure of the raw experimental data.
http://gnxas2.unicam.it/
GNXAS2: A web environment for advanced XAS data-analysis
The main characteristic of the software are:
atomic phase shifts calculations in the muffin-tin approximation based on atom self-consistent relativistic calculations. Account for the neighbors is taken.
Inclusion of inelastic losses through complex Hedin-Lundqvist potential.
Calculation of MS signals associated with two, three, and four atom configurations using advanced algorithms.
Use of an advanced fitting procedure that allows:
to fit simultaneously any number of spectra containing any number of edges, to use directly the raw data without any pre-analysis, to account for complex background multi-electron excitation features, to use various model peaks for the pair, triplet and quadruplet distribution functions, including non Gaussian models and extremal cases.
In all cases absolute parameters can be fitted,to treat liquid phase or disordered systems and extract reliable g(r) functions in the short range, to perform a rigorous statistical error analysis and plot two-dimensional correlation maps, To provide a flexible scientific tool for EXAFS data analysis where the user has access to every stage of the calculation. GNXAS is not a black box. Full modularity than makes easy to interface parts of the GNXAS software with other available software.
Its flexibility and advanced characteristics are essential to perform a modern EXAFS data-analysis and to extract accurately all the valuable information contained in your data.
http://nano.sfedu.ru/fitit.html
FitIt is a free software to fit spectra using multidimensional interpolation approximation. It works under 32-bit Microsoft Windows operation systems. The main field of applications is quantitative determination of the local atomic structure parameters on the basis of fitting of X-ray absorption near edge structure (XANES). The algorithm of multidimensional interpolation of the spectrum as a function of structural parameters allows to minimize the number of time-consuming calculations required to find optimal values of the parameters.
The main program FitIt.exe has visual interface and consist of two main parts:
- Tool to construct multidimensional interpolation of the spectrum as a function of a few parameters.
- Subroutine for multidimensional fitting of the spectrum. It allows to find the set of parameters which corresponds to the minimal discrepancy between interpolated and experimental spectra
The program allows to use any external program for calculations of the spectrum and only small converters are needed to generate input files and read output files of any program of the user. At the moment converters for compatibility with FEFF8 and FDMNES are distributed in the FitIt package.
Also you can use any program for transformation of the geometry of your cluster. In the FitIt distributive you will find program Prot2005, which allows to perform lots of types of geometry transformations.
http://leonardo.phys.washington.edu/feff/
FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) and X-ray Absorption Near-Edge Structure (XANES) spectra for clusters of atoms. The code yields scattering amplitudes and phases used in many modern XAFS analysis codes, as well as various other properties.
- FEFF 9: New Release Info Here
- FEFF 8: The newest version is FEFF8 (Version 8.40). FEFF 8 improves over previous versions of FEFF by including self consistent calculation of potentials to provide charge transfer and a more accurate estimate of the Fermi level. It also includes full multiple scattering calculations to improve XANES calculations, where multiple scattering expansions can fail to converge. FEFF 8 can output the angular momentum projected density of states, x-ray emission spectra and x-ray scattering amplitudes. The improvements in FEFF 8.40 simplify spin-dependent calculations and can include improved treatment of core-hole and local field effects. FEFF8 now includes JFEFF, a graphical front-end for FEFF 8.4.
- FEFF 7: Relativistic version of FEFF 6 including polarization.
- FEFF 6: High-order multiple-scattering EXAFS/XANES code.
- ATOMS: Generates input files, feff.inp, for crystalline materials which are suitable for FEFF5 and higher (included with FEFF).
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