@article {29114,
	title = {Probing covalency in halogen bonds through donor K-edge X-ray absorption spectroscopy: polyhalides as coordination complexes},
	journal = {Faraday Discuss.},
	volume = {203},
	year = {2017},
	pages = {79-91},
	publisher = {Royal Society of Chemistry},
	type = {article},
	abstract = {The properties of halogen bonds (XBs) in solid-state I 2 X - and I 4 X - materials (where X = Cl, Br) are explored using donor K-edge X-ray absorption spectroscopy (XAS) to experimentally determine the degree of charge transfer in such XB interactions. The degree of covalency in these bonds is substantial, even in cases where significantly weaker secondary interactions are observed. These data, in concert with previous work in this area, suggests that certain halogen bonds have covalent contributions to bonding that are similar to, and even exceed, those observed in transition metal coordinate bonds. For this reason, we suggest that XB interactions of this type be denoted in a similar way to coordination bonds (X {\textrightarrow} Y) as opposed to using a representation that is the same as for significantly less covalent hydrogen bonds (X...Y).},
	keywords = {Halogen Bonding, X-ray absorption spectroscopy},
	author = {Mustoe, Chantal L and Gunabalasingam, Mathusan and Yu, Darren and Patrick, Brian O. and Kennepohl, Pierre}
}
@article {29110,
	title = {Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell},
	journal = {Nature Commun.},
	volume = {8},
	number = {1},
	year = {2017},
	month = {12},
	pages = {1761},
	type = {article},
	keywords = {Halogen Bonding, X-ray absorption spectroscopy},
	author = {Parlane, Fraser G. L. and Mustoe, Chantal L and Kellett, Cameron W. and Simon, Sarah J. and Swords, Wesley B. and Meyer, Gerald J. and Kennepohl, Pierre and Berlinguette, Curtis P.}
}
@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}
}
