@article {Delgado-Jaime2010a,
	title = {Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra.},
	journal = {J. Syncr. Rad.},
	volume = {17},
	number = {1},
	year = {2010},
	month = {jan},
	pages = {132{\textendash}7},
	abstract = {Blueprint XAS is a new Matlab-based program developed to fit and analyse X-ray absorption spectroscopy (XAS) data, most specifically in the near-edge region of the spectrum. The program is based on a methodology that introduces a novel background model into the complete fit model and that is capable of generating any number of independent fits with minimal introduction of user bias [Delgado-Jaime \& Kennepohl (2010), J. Synchrotron Rad. 17, 119-128]. The functions and settings on the five panels of its graphical user interface are designed to suit the needs of near-edge XAS data analyzers. A batch function allows for the setting of multiple jobs to be run with Matlab in the background. A unique statistics panel allows the user to analyse a family of independent fits, to evaluate fit models and to draw statistically supported conclusions. The version introduced here (v0.2) is currently a toolbox for Matlab. Future stand-alone versions of the program will also incorporate several other new features to create a full package of tools for XAS data processing.},
	keywords = {ALGORITHMS, Computer-Assisted, Data Interpretation, METHODOLOGY, Numerical Analysis, Programming Languages, Software, Statistical, X-ray absorption spectroscopy, X-Ray Absorption Spectroscopy: methods, XAS},
	issn = {1600-5775},
	doi = {10.1107/S0909049509046561},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/20029122},
	author = {Delgado-Jaime, Mario Ulises and Mewis, Craig Philip and Kennepohl, Pierre}
}
@article {Delgado-Jaime2010,
	title = {Development and exploration of a new methodology for the fitting and analysis of XAS data.},
	journal = {Journal of synchrotron radiation},
	volume = {17},
	number = {1},
	year = {2010},
	month = {jan},
	pages = {119{\textendash}28},
	abstract = {A new data analysis methodology for X-ray absorption near-edge spectroscopy (XANES) is introduced and tested using several examples. The methodology has been implemented within the context of a new Matlab-based program discussed in a companion related article [Delgado-Jaime et al. (2010), J. Synchrotron Rad. 17, 132-137]. The approach makes use of a Monte Carlo search method to seek appropriate starting points for a fit model, allowing for the generation of a large number of independent fits with minimal user-induced bias. The applicability of this methodology is tested using various data sets on the Cl K-edge XAS data for tetragonal CuCl(4)(2-), a common reference compound used for calibration and covalency estimation in M-Cl bonds. A new background model function that effectively blends together background profiles with spectral features is an important component of the discussed methodology. The development of a robust evaluation function to fit multiple-edge data is discussed and the implications regarding standard approaches to data analysis are discussed and explored within these examples.},
	keywords = {ALGORITHMS, Computer-Assisted, Data Interpretation, METHODOLOGY, Numerical Analysis, Software, Software Design, Statistical, X-ray absorption spectroscopy, X-Ray Absorption Spectroscopy: methods, XAS},
	issn = {1600-5775},
	doi = {10.1107/S090904950904655X},
	url = {http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=2816928\&tool=pmcentrez\&rendertype=abstract},
	author = {Delgado-Jaime, Mario Ulises and Kennepohl, Pierre}
}
@article {1653,
	title = {Orbital-corrected orbital-free density functional theory},
	journal = {J. Chem. Phys.},
	volume = {124},
	number = {8},
	year = {2006},
	note = {ISI Document Delivery No.: 016ZHTimes Cited: 7Cited Reference Count: 51},
	month = {Feb},
	pages = {081107},
	type = {Communication},
	abstract = {<p>A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to further improve orbital-free DFT method and presents a robust means to significantly lower the cost associated with general applications of linear-scaling Kohn-Sham DFT methods on large systems of thousands of atoms within different chemical bonding environment.</p>},
	keywords = {ALGORITHMS, ELECTRON-GAS, FULL WEIZSACKER CORRECTION, KINETIC-ENERGY FUNCTIONALS, metals, PSEUDOPOTENTIALS, SYSTEMS, TESTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000235663300007},
	author = {Zhou, B. J. and Y. A. Wang*}
}
