@article {52,
	title = {Geometry and Electronic Properties of Glycerol Adsorbed on Bare and Transition-Metal Surface-Alloyed Au(111): A Density Functional Theory Study.},
	journal = {Journal of Physical Chemistry C},
	volume = {120},
	year = {2016},
	note = {CAPLUS AN 2015:2083293(Journal; Online Computer File)},
	month = {2016},
	pages = {1749 - 1757},
	publisher = {American Chemical Society},
	abstract = {Quantum chem. calcns. were performed to validate a range of dispersion-cor. functionals to accurately predict and interpret structural, electronic, and vibrational properties of glycerol adsorbed on bare and transition-metal surface-alloyed Au(111) surface.  The optB86b-vdW (van der Waals) was found to have the overall best agreement with expts. concerning lattice const., bulk stress, surface energy, and methanol adsorption among PBE (Perdew-Burke-Ernzerhof), optB88-vdW, optPBE-vdW, vdW-DF (d. functional), vdW-DF2 (d. functional 2nd version), and vdW-BEEF (Bayesian error estn. functional).  Glycerol adsorption energy is found to correlate well with the calcd. d-band center of the transition-metal-contg. Au(111) surface layer.  O-H stretching vibrations are found to be very sensitive of the surface-alloy atom and resulted in large shifts toward lower wavenumbers, when compared to those on bare Au(111).  The latter results clearly show that adsorption of glycerol to surface-alloy atoms can be monitored in situ by IR spectroscopy. [on SciFinder(R)]},
	keywords = {glycerol gold adsorption energy electronic structure},
	isbn = {1932-7447},
	author = {Baltrusaitis, Jonas and Valter, Mikael and Hellman, Anders.}
}
@article {66,
	title = {Generalized molybdenum oxide surface chemical state XPS determination via informed amorphous sample model.},
	journal = {Applied Surface Science},
	volume = {326},
	year = {2015},
	note = {CAPLUS AN 2014:1997137(Journal; Online Computer File)},
	pages = {151 - 161},
	publisher = {Elsevier B.V.},
	abstract = {Accurate elemental oxidn. state detn. for the outer surface of a complex material is of crucial importance in many science and engineering disciplines, including chem., fundamental and applied surface science, catalysis, semiconductors and many others.  XPS is the primary tool used for this purpose.  The spectral data obtained, however, is often very complex and can be subject to incorrect interpretation.  Unlike traditional XPS spectra fitting procedures using purely synthetic spectral components, here the authors develop and present an XPS data processing method based on vector anal. that allows creating XPS spectral components by incorporating key information, obtained exptl.  XPS spectral data, obtained from series of molybdenum oxide samples with varying oxidn. states and degree of crystallinity, were processed using this method and the corresponding oxidn. states present, as well as their relative distribution was elucidated.  Monitoring the evolution of the chem. and crystal structure of a molybdenum oxide sample due to an invasive x-ray probe could be used to infer solns. to complex spectral envelopes. [on SciFinder(R)]},
	keywords = {molybdenum oxide surface analysis XPS detn informed amorphous model},
	isbn = {0169-4332},
	author = {Baltrusaitis, Jonas and Mendoza-Sanchez, Beatriz and Fernandez, Vincent and Veenstra, Rick and Dukstiene, Nijole and Roberts, Adam and Fairley, Neal.}
}
