@article {CHONG2024425,
	title = {DFT computation of the electron spectra of thiophene},
	journal = {Canadian Journal of Chemistry},
	volume = {102},
	number = {7},
	year = {2024},
	pages = {425{\textendash}430},
	abstract = {Recent experiments on thiophene using synchrotron radiation stimulated the present density functional theory (DFT) study of the various types of electron spectroscopy using the DFT methods we developed in our laboratory. Besides the confirmation of the experimental interpretations, the results of the present study strongly validate the methods used for the various types of electron spectroscopy. The average absolute deviations of the DFT results for thiophene from experiment are 0.22~eV for vertical ionization energies of outer valence electrons, 0.10~eV for carbon 1s binding energies, 0.19~eV for vertical valence excitation energies, and 0.18~eV for X-ray absorption energies. The calculated carbon 1s binding energies for bithiophene and terthiophene are also within 0.1~eV of synchrotron experiment. We conclude that workers using synchrotron radiation to study electronic processes of gas-phase molecules can apply our DFT methods for the interpretation of their experimental results.},
	keywords = {density functional theory computations, dimeric and trimeric oligothiophenes, electron spectra, THIOPHENE},
	issn = {0008-4042},
	doi = {https://doi.org/10.1139/cjc-2024-0003},
	url = {https://www.sciencedirect.com/science/article/pii/S0008404224000020},
	author = {Delano P. Chong}
}
@article {4330,
	title = {XPS studies of the nitridation of MoO3 thin films on alumina and silica supports},
	journal = {Applied Surface Science},
	volume = {136},
	number = {3},
	year = {1998},
	note = {ISI Document Delivery No.: 140QWTimes Cited: 3Cited Reference Count: 40},
	month = {Nov},
	pages = {178-188},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy has been used to characterize thin films of MoO3 formed on planar oxidized supports, namely AlOx (from aluminum strip) and SiO2 (from silicon wafer). Comparisons are made with behaviour for MoO3 on metallic Mo substrate. It is observed that on calcination at 450 degrees C, the Mo 3d spectral features shift to higher binding energy for MoO3/AlOx and to lower binding energy for MoO3/SiO2, On nitridation by heating in NH3, it is found that the samples on the oxide supports show easier O-N replacement compared with the MoO3/Mo system. In general, the nitridation behaviour for MoO3/AlO, is similar to that of MoO3/Mo, but Mo species in MoO3/SiO2 seem to be more easily reduced (Mo(0) is detected for the SiO2 system but not for AlOx). Comparisons of heating rates for the second nitridation step from 350 to 450 degrees C were made for the MoO3/Mo and MoO3/AlOx samples. Differences between the high heating rate (100 K/h) and the low heating rate (40 K/h) are incremental but definite. The lower heating rate is favourable both for the O-N replacement and for the metal reduction. For example, more Mo(+3) is present after the nitridation to 450 degrees C when the low-heating rate regime is used, compared with that formed when the heating is done at the higher rate. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, BEHAVIOR, CARBIDE, HYDRODENITROGENATION CATALYSTS, HYDRODESULFURIZATION, MOLYBDENUM NITRIDE, MoO3 thin films, nitridation, QUINOLINE, SITES, SURFACE-AREA, THIOPHENE, X-ray photoelectron, X-ray photoelectron spectroscopy},
	isbn = {0169-4332},
	url = {<Go to ISI>://000077100700002},
	author = {Leung, Y. L. and Wong, P. and Zhou, M. Y. and Mitchell, K. A. R. and Smith, K. J.}
}
