@article {2599,
	title = {Linear fully conjugated meso-aryl pentapyrrins},
	journal = {Tetrahedron Letters},
	volume = {50},
	number = {49},
	year = {2009},
	note = {ISI Document Delivery No.: 517HDTimes Cited: 0Cited Reference Count: 34Shin, Ji-Young Hepperle, Steven S. Dolphin, David},
	month = {Dec},
	pages = {6909-6912},
	type = {Article},
	abstract = {A meso-2,6-dichlorophenyl pentapyrrin was prepared using a modified method for dipyrrane synthesis followed by simple DDQ oxidation. The fully conjugated structures formed via redox inter-conversions were studied using crystallographic as well as observed and calculated spectral data. (C) 2009 Elsevier Ltd. All rights reserved.},
	keywords = {ANISOTROPIC DIELECTRICS, AROMATICITY, BASIS-SET, DENSITY-FUNCTIONAL THEORY, EXPANDED, IMPLEMENTATION, macrocycles, MESOSUBSTITUTED DIPYRROMETHANES, MOLECULAR-ORBITAL METHODS, porphyrins, TRIPYRRANE},
	isbn = {0040-4039},
	url = {<Go to ISI>://000271603000047},
	author = {Shin, J. Y. and Hepperle, S. S. and Dolphin, D.}
}
@article {1002,
	title = {Is HAM/3 (Hydrogenic Atoms in Molecules, Version 3) a semiempirical version of DFT (density functional theory) for ionization processes?},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {15},
	number = {2},
	year = {2004},
	note = {ISI Document Delivery No.: 823IBTimes Cited: 7Cited Reference Count: 69},
	month = {Mar-Apr},
	pages = {282-291},
	type = {Article},
	abstract = {We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86)/cc-pVTZ and -epsilon(SAOP)/TZP, and ab initio Hartree-Fock (HF)/cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs) of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DeltaFT using DE method. A nonempirical DFT model, designated as DeltaE(KS) (PW86-PW91)/TZP model, resulted accurate CEBEs ( average absolute deviation of 0.14 eV) with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts DeltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.},
	keywords = {ACCURATE, BASIS-SET, CEBE, DFT, ELECTRON BINDING-ENERGIES, ESCA, EXCHANGE-ENERGY, HAM-3, HAM/3, MO THEORY, ORGANIC-MOLECULES, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, SUBSTITUTED BENZENES, vertical ionization potential, ZETA},
	isbn = {0103-5053},
	url = {<Go to ISI>://000221603000019},
	author = {Takahata, Y. and Chong, D. P. and Segala, M.}
}
@article {4217,
	title = {Accurate density functional calculations of core XPS spectra: simulating chemisorption and intermolecular effects on real systems?},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {88},
	year = {1998},
	note = {ISI Document Delivery No.: ZK716Times Cited: 4Cited Reference Count: 297th International Conference on Electron SpectroscopySEP 08-12, 1997CHIBA, JAPAN},
	month = {Mar},
	pages = {657-663},
	type = {Proceedings Paper},
	abstract = {We present recent methods based on the density functional theory of electronic structures in which computed CEBEs are in remarkable agreement with experiment, with average absolute deviations from experiment of the order of 0.2-0.3 eV. These procedures take advantage of the speed and CPU time scaling of DFT as a function of system size: they are computationally tractable, even for surprisingly large systems such as condensed phases or molecules chemisorbed on metallic surfaces. Two examples are examined herein to illustrate this point. (C) 1998 Elsevier Science B.V.},
	keywords = {APPROXIMATION, BASIS-SET, CHEMICAL-SHIFTS, ELECTRON BINDING-ENERGIES, GAS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000073354200111},
	author = {Bureau, C. and Chong, D. P.}
}
