@article {517,
	title = {Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {608},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 536ABTimes Cited: 1Cited Reference Count: 44},
	month = {May},
	pages = {175-182},
	type = {Article},
	abstract = {In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N{\textquoteright}-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000174677600008},
	author = {Takaoka, K. and Otsuka, T. and Naka, K. and Niwa, A. and Suzuki, T. and Bureau, C. and Maeda, S. and Hyodo, K. and Endo, K. and Chong, D. P.}
}
@article {471,
	title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Computational Chemistry},
	volume = {23},
	number = {3},
	year = {2002},
	note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
	month = {Feb},
	pages = {394-401},
	type = {Article},
	abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH(OCH3))(n) (PVME), and (CH2CH(COCH3))(n) (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
	keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
	isbn = {0192-8651},
	url = {<Go to ISI>://000173548700008},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {5059,
	title = {Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {561},
	number = {1-3},
	year = {2001},
	note = {ISI Document Delivery No.: 420KQTimes Cited: 5Cited Reference Count: 29},
	month = {Apr},
	pages = {17-28},
	type = {Article},
	abstract = {The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000168004500002},
	author = {Endo, K. and Shimada, S. and Ida, T. and Suhara, M. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {4932,
	title = {Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules},
	journal = {Polymer Journal},
	volume = {32},
	number = {12},
	year = {2000},
	note = {ISI Document Delivery No.: 402CYTimes Cited: 4Cited Reference Count: 39},
	pages = {1030-1037},
	type = {Article},
	abstract = {The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-containing polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and dianhydride-4,4{\textquoteright}-oxydianiline (PMDA-ODA)] were simulated by deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C, N, and O K alpha X-Ray emission spectra showed good agreement with some experimental ones. The combined analysis of the valence XPS and C, N, and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers.},
	keywords = {ALCOHOL), APPROXIMATION, C1S SPECTRA, ELECTRON BINDING-ENERGIES, electronic state, FILMS, MO METHOD, OLIGOMERS, PEO, PMDA-ODA), POLYIMIDE, polymer (PVA, SPECTROSCOPY, XES and XPS, XPS},
	isbn = {0032-3896},
	url = {<Go to ISI>://000166969500006},
	author = {Shimada, S. and Ida, T. and Endo, K. and Suhara, M. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {4894,
	title = {Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers},
	journal = {Journal of Molecular Structure},
	volume = {522},
	year = {2000},
	note = {ISI Document Delivery No.: 305GFTimes Cited: 12Cited Reference Count: 60},
	month = {Apr},
	pages = {47-60},
	type = {Article},
	abstract = {Core-electron spectra of 15 polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH2NH)(n) (PEI), (CH2CH2O)(n) (PEG), (CH2CH(OCH3))(n) (PVME), (CH2CHF)(n) (PVF), (CH2CF2)(n) (PVDF), (CF2CF2)(n) (PTFE), (CH2CH(CN))(n) (PAN), (CH2C(CH3)(CN))(n) (PMAN), (CH2CH2S)(n) (PETHS), (CH2CHCl)(n) (PVC), (CH2CCl2)(n) (PVDC), (Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n) (PDMSO)], and valence photoelectron spectra (XPS) of the six polymers (PP, PEI, PAN, PMAN, PVME, PTFE) were obtained by deMon density-functional theory (DFT) calculations using the model dimers. The core-electron spectra were simulated with the Gaussian lineshape functions with fixed linewidths of 0.5, and 1.0 eV for each C1sd, and (N1s, O1s, F1s) MO value, respectively, and calculated Al-K alpha Valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.08I(k)): I-k(I-FL) = I-k{\textquoteright} - WD, as indicated in previous works. The vertical ionization potential I-k{\textquoteright} and each core-electron binding energy (CEBE) were calculated by restricted generalized diffuse ionization (rGDI) and unrestricted generalized transition-state (uGTS) models, respectively. The theoretical core-electron spectra showed better agreement with the experimental ones of the polymers than those due to Koopmans{\textquoteright} theorem. The difference between the calculated and the experimental CEBEs reflected the reasonable WDs of the polymers. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {C1S SPECTRA, core-electron spectra, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATION, ELECTRON-BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), POLYMERS, SEMIEMPIRICAL MO THEORY, VALENCE-BAND, XPS CORE},
	isbn = {0022-2860},
	url = {<Go to ISI>://000086530500004},
	author = {Otsuka, T. and Endo, K. and Suhara, M. and Chong, D. P.}
}
