@inbook {2380,
	title = {Compact Collision Kernels for Hard Sphere and Coulomb Cross Sections; Fokker-Planck Coefficients},
	booktitle = {Rarefied Gas Dynamics},
	series = {Aip Conference Proceedings},
	volume = {1084},
	year = {2009},
	note = {ISI Document Delivery No.: BJF97Times Cited: 0Cited Reference Count: 26Chang, Yongbin Shizgal, Bernie D.Proceedings Paper26th International Symposium on Rarefied Gas Dynmaics (RGD26)JUN 20-JUL 25, 2008Kyoto, JAPANJapan Soc Promot Sci, Japan Aerpspace Explorat Agcy, Soc Promot Space Sci, Iwantani Naoji Fdn, Inoue Fdn Sci, Casio Sci Promot Fdn, Kaijma Fdn, IHI Corp, IHI Aerospac Engn Co Ltd, Osaka Vaccuun Ltd, Nissin Inc2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
	pages = {140-145},
	publisher = {Amer Inst Physics},
	organization = {Amer Inst Physics},
	address = {Melville},
	abstract = {A compact collision kernel is derived for both hard sphere and Coulomb cross sections. The difference between hard sphere interaction and Coulomb interaction is characterized by a parameter eta. With this compact collision kernel, the calculation of Fokker-Planck coefficients can be done for both the Coulomb and hard sphere interactions. The results for arbitrary order Fokker-Planck coefficients are greatly simplified. An alternate form for the Coulomb logarithm is derived with concern to the temperature relaxation in a binary plasma.},
	keywords = {Boltzmann collision term, collision frequency, cross, cut-off, EIGENVALUES, Fokker-Planck coefficients, GAS, Kernel, relaxation, SCATTERING, section, temperature relaxation},
	isbn = {0094-243X978-0-7354-0615-5},
	url = {<Go to ISI>://000265564800022},
	author = {Chang, Y. B. and Shizgal, B. D.},
	editor = {Abe, T.}
}
@article {2658,
	title = {Composition of secondary alcohols, ketones, alkanediols, and ketols in Arabidopsis thaliana cuticular waxes},
	journal = {Journal of Experimental Botany},
	volume = {60},
	number = {6},
	year = {2009},
	note = {ISI Document Delivery No.: 437ZCTimes Cited: 0Cited Reference Count: 25Wen, Miao Jetter, Reinhard},
	month = {Apr},
	pages = {1811-1821},
	type = {Article},
	abstract = {Arabidopsis wax components containing secondary functional groups were examined (i) to test the biosynthetic relationship between secondary alcohols and ketols and (ii) to determine the regiospecificity and substrate preference of the enzyme involved in ketol biosynthesis. The stem wax of Arabidopsis wild type contained homologous series of C-27 to C-31 secondary alcohols (2.4 mu g cm(-2)) and C-28 to C-30 ketones (6.0 mu g cm(-2)) dominated by C-29 homologues. In addition, compound classes containing two secondary functional groups were identified as C-29 diols (similar to 0.05 mu g cm(-2)) and ketols (similar to 0.16 mu g cm(-2)). All four compound classes showed characteristic isomer distributions, with functional groups located between C-14 and C-16. In the mah1 mutant stem wax, diols and ketols could not be detected, while the amounts of secondary alcohols and ketones were drastically reduced. In two MAH1-overexpressing lines, equal amounts of C-29 and C-31 secondary alcohols were detected. Based on the comparison of homologue and isomer compositions between the different genotypes, it can be concluded that biosynthetic pathways lead from alkanes to secondary alcohols, and via ketones or diols to ketols. It seems plausible that MAH1 is the hydroxylase enzyme involved in all these conversions in Arabidopsis thaliana.},
	keywords = {BRASSICA-OLERACEA, chain lengths, CHROMATOGRAPHY, cytochrome P450, ECERIFERUM MUTANTS, EPICUTICULAR WAXES, fatty acid derivatives, GAS, HYDROXYLATION, LEAF WAXES, LEAVES, MAH1, MASS SPECTROMETRY, neutral lipids, plant surface composition, RESISTANT, ULTRASTRUCTURE, wax},
	isbn = {0022-0957},
	url = {<Go to ISI>://000265524400023},
	author = {Wen, M. and Jetter, R.}
}
@article {2046,
	title = {Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar},
	journal = {International Journal of Quantum Chemistry},
	volume = {108},
	number = {8},
	year = {2008},
	note = {ISI Document Delivery No.: 297FSTimes Cited: 0Cited Reference Count: 48Chong, Delano P. Segala, Maximiliano Takahata, Yuji Baerends, E. J.},
	month = {Jul},
	pages = {1358-1368},
	type = {Article},
	abstract = {The method developed recently for prediction of Is electron spectra is now extended to the 2p spectra of SiH4, PH3, H2S, HCl, and Ar. The method for X-ray absorption spectra involves the use of Delta E for the excitation and ionization energies, and application of time-dependent density functional theory using the exchange-correlation potential known as statistical average of orbital potentials for the intensities. Additional assumptions and approximations are also made. The best exchange-correlation functional E-xc for the earlier calculation of Delta E in Is spectra of C to Ne (namely Perdew-Wang 1986 exchange, combined with Perdew-Wang 1991 correlation) is no longer used in this work on 2p spectra of Si to Ar. Instead, recently tested Exc good for 2p core-electron binding energies (known as OPTX) for exchange and LYP for correlation, plus scalar zeroth-order regular approximation is adopted here for the Delta E calculations. Our calculated X-ray absorption spectra are generally in good agreement with experiment. Although the predictions for the higher excitations suffer from basis set difficulties, our procedure should be helpful in the interpretation of absorption spectra of 2p electrons of Si to Ar. In addition, we report calculated results for other kinds of electron spectra for SiH4, PH3, H2S, HCl, and Ar, including valence electron ionizations and excitations as well as X-ray emission. (C) 2008 Wiley Periodicals, Inc.},
	keywords = {2p spectra, ACCURATE, CORE, DFT, ELECTRON BINDING-ENERGIES, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, EXCITED-STATES, GAS, INNER, ionizations, MOLECULES, PHOTOELECTRON-SPECTRA, X-ray absorption spectra, X-ray emission spectra},
	isbn = {0020-7608},
	url = {<Go to ISI>://000255603100007},
	author = {Chong, D. P. and Segala, M. and Takahata, Y. and Baerends, E. J.}
}
@article {984,
	title = {Coulomb collisional processes in space plasmas; relaxation of suprathermal particle distributions},
	journal = {Planetary and Space Science},
	volume = {52},
	number = {10},
	year = {2004},
	note = {ISI Document Delivery No.: 858UKTimes Cited: 4Cited Reference Count: 38},
	month = {Aug},
	pages = {923-933},
	type = {Article},
	abstract = {Nonequilibrium distributions of space plasmas are often characterized by extended high-energy tails. This paper provides a detailed analysis of the relaxation of such isotropic nonequilibrium plasmas. We consider an energetic charged species dilutely dispersed in a fully ionized plasma, which acts as a heat bath at equilibrium. The minor constituent is referred to as a "test particle" and collisions between test particles are not included. We study the approach to equilibrium with a finite difference method of solution of the Fokker-Planck equation appropriate for collisions between charged particles. The solution of the Fokker-Planck equation is also presented formally as an expansion in the eigenfunctions of the Fokker-Planck operator. The main objective of the paper is the calculation of the energy-dependent relaxation times of the distribution function. A strong energy dependence for these relaxation times is anticipated since, for Coulomb collisions, the Rutherford cross-section varies with relative speed g as g(-4). Analogous results for neutral species are presented for comparison in the following paper. (C) 2004 Elsevier Ltd. All rights reserved.},
	keywords = {ELECTRON VELOCITY DISTRIBUTION, equations, GAS, H+, KINETIC-MODEL, NUMERICAL-METHODS, POLAR WIND, relaxation, SOLAR-WIND, TEMPERATURE, TRANSITION},
	isbn = {0032-0633},
	url = {<Go to ISI>://000224217300004},
	author = {Shizgal, B. D.}
}
@article {663,
	title = {Arsenic methylation by micro-organisms isolated from sheepskin bedding materials},
	journal = {Human \& Experimental Toxicology},
	volume = {22},
	number = {6},
	year = {2003},
	note = {ISI Document Delivery No.: 696NKTimes Cited: 6Cited Reference Count: 48},
	month = {Jun},
	pages = {325-334},
	type = {Article},
	abstract = {Sudden infant death syndrome (SIDS) has been associated with the volatilization of arsenic, antimony or phosphorus compounds from infants{\textquoteright} bedding material by micro-organisms, the so-called {\textquoteright}toxic gas hypothesis{\textquoteright}. The volatilization of arsenic by aerobic micro-organisms isolated from new sheepskin bedding material, as well as on material used by a healthy infant and by an infant who perished of SIDS, was examined. Three fungi were isolated from a piece of sheepskin bedding material on which an infant perished of SIDS, which methylated arsenic to form trimethylarsenic(V) species, precursors to volatile trimethylarsine. These three fungi were identified as Scopulariopsis koningii, Fomitopsis pinicola and Penicillium gladioli by their 26S-ribosomal RNA polymerase chain reaction products. These fungi were not previously known to methylate arsenic. The volatilization of arsenic by these three fungi was then examined. Only R gladioli volatilized arsenic and only under conditions such that the production of sufficient trimethylarsine to be acutely toxic to an infant is unlikely. S. brevicaulis grew on the sheepskin bedding material and evolved a trace amount of trimethylarsine. Known human pathogens such as Mycobacterium neoaurum and Acinetobacter junii were isolated from used bedding.},
	keywords = {ANTIMONY COMPOUNDS, arsenic, BIOMETHYLATION, COT MATTRESSES, fungi, GAS, hypothesis, IDENTIFICATION, INFANT-DEATH-SYNDROME, METHYLATION, SCOPULARIOPSIS-BREVICAULIS, SPECIATION, sudden infant death syndrome, toxic gas, TRIMETHYLARSINE, VOLATILIZATION},
	isbn = {0960-3271},
	url = {<Go to ISI>://000183892800008},
	author = {Lehr, C. R. and Polishchuk, E. and Delisle, M. C. and Franz, C. and Cullen, W. R.}
}
@article {349,
	title = {DFT calculations of core-electron binding energies of the peptide bond},
	journal = {Journal of Physical Chemistry A},
	volume = {106},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 513ANTimes Cited: 24Cited Reference Count: 39},
	month = {Jan},
	pages = {356-362},
	type = {Article},
	abstract = {Although an efficient DFT method using the generalized transition-state model to calculate core-electron binding energies had been successfully applied to over 200 cases, with an average absolute deviation of only 0.21 eV from experiment, a new DeltaE(KS)(PW86-PW91)/cc-pCVTZ model based on total Kohn-Sham energy difference was recently developed. Not only was the model error-free, but also the average absolute deviation for 32 cases studied was found to be 0.15 eV. In this study, we first confirm the excellent performance of such a DeltaE(KS) approach with 46 new cases, with the result that the average absolute deviation from experiment for the 78 cases remains at 0.15 eV. With such consistent accuracy, this new method is applied to the peptide bond. The model molecules studied in this work include formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide, N,N-dimethylacetamide, and two model dipeptides, one cyclic and one acyclic. The difference in the computed nitrogen core-electron binding energy between the two model dipeptides is found to be 0.85 eV, several times our average absolute deviation. This may be of interest to other workers studying other aspects of the peptide bond.},
	keywords = {AB-INITIO CALCULATIONS, ACCURATE, APPROXIMATION, DENSITY-FUNCTIONAL CALCULATION, DIFFRACTION, DIKETOPIPERAZINE, EXCHANGE-ENERGY, GAS, MOLECULAR-STRUCTURE, ZETA BASIS-SET},
	isbn = {1089-5639},
	url = {<Go to ISI>://000173355900019},
	author = {Chong, D. P. and Aplincourt, P. and Bureau, C.}
}
@article {4946,
	title = {Accurate density-functional calculation of core-electron binding energies of some substituted benzenes},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {73},
	number = {11},
	year = {2000},
	note = {ISI Document Delivery No.: 380KRTimes Cited: 7Cited Reference Count: 32},
	month = {Nov},
	pages = {2453-2460},
	type = {Article},
	abstract = {The core electron binding energies (CEBE{\textquoteright}s) of benzene, seven monosubstituted benzenes (Ph-X) and one disubstituted benzene (p-NH2-C6H4-NO2) were calculated using density-functional theory (DFT). The unrestricted generalized transition-state (uGTS) model was employed. The DeMon DFT program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86) was used. The average absolute deviation of the calculated CEBE{\textquoteright}s of the title compounds was 0.3 eV when the cc-pVDZ basis set was used. The "CEBE shift" of the ring carbon in Ph-X was calculated while taking the CEBE on the ring carbon in Ph-H as a reference. The thus-calculated CEBE shifts agree with experiment within the value of the average absolute deviation, 0.1 eV. The signs and quantitative numerical values of the CEBE shifts are very close to the corresponding Hammett sigma constants.},
	keywords = {APPROXIMATION, BORON, DERIVATIVES, GAS, PARAMETERS, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, ZETA BASIS-SET},
	isbn = {0009-2673},
	url = {<Go to ISI>://000165701500004},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4501,
	title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
	journal = {Journal of Chemical Physics},
	volume = {111},
	number = {21},
	year = {1999},
	note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
	month = {Dec},
	pages = {9485-9492},
	type = {Article},
	abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
	keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000083685400006},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4678,
	title = {Density-functional calculations of molecular electron affinities},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {10},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 261MCTimes Cited: 8Cited Reference Count: 25},
	month = {Sep-Oct},
	pages = {354-358},
	type = {Article},
	abstract = {Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green{\textquoteright}s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY},
	isbn = {0103-5053},
	url = {<Go to ISI>://000084012100003},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4469,
	title = {Mobilities of NO+ drifting in helium: A molecular dynamics study},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {23},
	year = {1999},
	note = {ISI Document Delivery No.: 200CHTimes Cited: 10Cited Reference Count: 23},
	month = {Jun},
	pages = {11383-11389},
	type = {Article},
	abstract = {A new molecular dynamics (MD) method is introduced, and used to study NO+ ions drifting in helium under the influence of a uniform electric field. Mobilities, average values of squared velocities, and self-diffusion coefficients parallel and perpendicular to the electric field are reported for two recent ab initio potential surfaces: a coupled cluster singles-doubles with perturbative treatment of triple excitations [CCSD(T)] surface [S. K. Pogrebnya et al., Int. J. Mass Spectrom. Ion Processes 149/150, 207 (1995)] and a MP4SDTQ/6-311 + G(2df, p) surface [L. A. Viehland et al., Chem. Phys. 211, 1 (1996)]. Average values of angular momentum and alignment parameters are also reported and compared. In all cases, no significant differences were found in the calculated values for the two different potential surfaces. Finally, mobility values are compared with experimental measurements [J. A. de Gouw et al., J. Chem. Phys. 105, 10398 (1996)] and good agreement is obtained for both potential surfaces. (C) 1999 American Institute of Physics. [S0021-9606(99)51623-1].},
	keywords = {CONFORMATION, ELECTROSTATIC FIELDS, GAS, ION-MOTION, SIMULATION, TRANSPORT, TUBE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000080521200033},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {4229,
	title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
	month = {Jun},
	pages = {8950-8956},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
	keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075255900021},
	author = {Chong, D. P. and Hu, C. H.}
}
@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.}
}
@article {4077,
	title = {Analysis of polyaromatic quinones in a complex environmental matrix using gas chromatography ion trap tandem mass spectrometry},
	journal = {Talanta},
	volume = {44},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: XC195Times Cited: 13Cited Reference Count: 21},
	month = {Jun},
	pages = {985-1001},
	type = {Article},
	abstract = {GC/MS and GC/MS/MS in a quadrupole ion trap were used to analyze for anthraquinone, alkyl anthraquinones, benz[a]anthracene-7,12-dione and 9-fluoranone in a sediment obtained from an aluminum smelter settling pond contaminated with polycyclic aromatic hydrocarbons. By standard GC/MS analysis many of these target compounds were either undetectable or their confirmation uncertain because of matrix interferences. Detection and identification were greatly improved by using GC/MS/MS. GC/MS/MS analyses were performed by selecting the molecular ion (M) of a target compound and fragmenting it via collision induced dissociation (CID) to yield product ions corresponding to loss of CO for unsubstituted compounds or CO plus CH3 for alkylated compounds. The CID conditions were optimized using anthraquinone and 2-methylanthraquinone standards by varying the CID excitation energy and RF storage levels to yield optimum amounts of fragment ions. CID experiments were performed using both resonant and non-resonant wave forms. Although both excitation techniques gave comparable results for the removal of matrix interferences, non-resonant excitation provided more characteristic spectra for the alkylated anthraquinones. Monitoring of secondary fragmentation products, such as M-2CO, provided greater discrimination from matrix interferences than the use of primary fragmentation products, such as M-CO. (C) 1997 Elsevier Science B.V.},
	keywords = {CHROMATOGRAPHY, collision induced dissociation, environmental analysis, GAS, ION TRAP, polyaromatic quinones, polycyclic aromatic hydrocarbons, Tandem mass spectrometry},
	isbn = {0039-9140},
	url = {<Go to ISI>://A1997XC19500006},
	author = {Mosi, A. A. and Reimer, K. J. and Eigendorf, G. K.}
}
@article {4112,
	title = {Atmospheric pressure, radio frequency, parallel plate capacitively coupled plasma - excitation temperatures and analytical figures of merit},
	journal = {Spectrochimica Acta Part B-Atomic Spectroscopy},
	volume = {52},
	number = {13},
	year = {1997},
	note = {ISI Document Delivery No.: YR110Times Cited: 15Cited Reference Count: 45},
	month = {Nov},
	pages = {1983-1993},
	type = {Article},
	abstract = {Electronic excitation (T-exc) and rotational (T-rot) temperatures were determined for a parallel plate capacitively coupled rf plasma operating at atmospheric pressure. T-exc was calculated from the slope of the Boltzmann plot using Fe and He as the thermometric species and Ph excitation temperature was calculated using the two line method. Over a power range from 100 W to 250 W, excitation temperatures are 3255-3900 K for He, 3540-4500 K for Pb, and 4300-4890 K for Fe. The rotational temperature was measured using both OK and N-2(+) molecular spectra and the values are in the range of 828-911 K and 845-956 K respectively over a power range of 75-275 W. Signal-to-noise ratios, signal-to-background ratios, and absolute detection limit for lead (0.33 ng) and silver (24 pg) are also reported. (C) 1997 Elsevier Science B.V.},
	keywords = {ATOMIC EMISSION-SPECTROMETRY, capacitively coupled plasma, CHARGE-TRANSFER, DETECTOR, DISCHARGE, excitation temperature, FAPES, GAS, HELIUM PLASMA, HELIUM PLASMAS, metals, MICROWAVE-INDUCED PLASMA, rotational temperature, SPECTROSCOPY},
	isbn = {0584-8547},
	url = {<Go to ISI>://000071459300008},
	author = {Rahman, M. M. and Blades, M. W.}
}
@article {3631,
	title = {Density functional calculation of core-electron binding energies of glycine conformers},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
	month = {Jun},
	pages = {1005-1007},
	type = {Article},
	abstract = {Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans{\textquoteright} theorem.},
	keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996VA96600029},
	author = {Chong, D. P.}
}
@article {3697,
	title = {Density functional computations for inner-shell excitation spectroscopy},
	journal = {Chemical Physics Letters},
	volume = {262},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VV284Times Cited: 28Cited Reference Count: 29},
	month = {Nov},
	pages = {729-732},
	type = {Article},
	abstract = {The 1s {\textendash}> pi* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s {\textendash}> pi* excitation energies and experimental values is only 0.16 eV. Singlet-tripler splittings of C 1s {\textendash}> pi* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.},
	keywords = {APPROXIMATION, ATOMS, CORE, ELECTRON BINDING-ENERGIES, GAS, MODEL, MOLECULES, SPECTRA, VALENCE-SHELL},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VV28400009},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {3725,
	title = {On the existence of a steady electron distribution for systems with electron attachment: Ar-CCl4 mixtures},
	journal = {Chemical Physics Letters},
	volume = {260},
	number = {3-4},
	year = {1996},
	note = {ISI Document Delivery No.: VJ539Times Cited: 1Cited Reference Count: 18},
	month = {Sep},
	pages = {365-370},
	type = {Article},
	abstract = {The relaxation of a nonequilibrium distribution of electrons in a mixture of Ar and CCl4 is studied. In a previous paper [J. Phys. B 34 (1991) 2909], Shizgal demonstrated that with the neglect of vibrationally inelastic collisions, a nonequilibrium steady electron distribution does occur even with the loss of electrons. The rate of disappearance of electrons due to attachment is rapid for high concentrations of CCl4. In this Letter, we extend the previous analysis to include inelastic collisions and find that for CCl4 and Ar mixtures there is no steady electron distribution function with increasing molecular gas concentrations.},
	keywords = {ARGON, CROSS-SECTIONS, DEGRADATION, GAS, SF6, THERMALIZATION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VJ53900008},
	author = {Kowari, K. and Shizgal, B.}
}
@article {3289,
	title = {ARSENIC BIOMETHYLATION BY THE MICROORGANISM APIOTRICHUM HUMICOLA IN THE PRESENCE OF L-METHIONINE-METHYL-D(3)},
	journal = {Applied Organometallic Chemistry},
	volume = {9},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: TG189Times Cited: 15Cited Reference Count: 273rd International Conference on Environmental and Biological Aspects of Main Group Organometals (ICEBAMO 94)SEP, 1994BORDEAUX, FRANCESoc Francaise Chim, Royal Soc Chem, CNRS, EC Measurement \& Testing Program, French Minist Environm, French Minist Res \& Technol, Univ Bordeaux I, Univ Bordeaux II, IFREMER, INRA, Conseil Reg Aquitaine, Lyonnaise Eaux Dumez Water Co., Thermo Jarell Ash, John Wiley \& Sons, Freund Publ, Elsevier Sci Publ},
	month = {Nov},
	pages = {507-515},
	type = {Proceedings Paper},
	abstract = {The microorganism Apiotrichum humicola (previously known as Candida humicola) grown in the presence of either arsenate, arsenite, methyl-arsonic acid or dimethylarsinic acid, produces arsenic-containing metabolites in the growth medium. When L-methionine-methyl-d(3) is added to the cultures, the CD3 label is incorporated intact into the metabolites to a considerable extent to form deuterated dimethylarsenic and trimethylarsenic species, indicating that S-adenosylmethionine, or some related sulphonium compound, is involved in the biological methylation. Conclusive evidence of CD3 incorporation in the arsenicals found in the growth medium was provided by using a specially developed hydride generation-gas chromatography-mass spectrometry system (HG-GC-MS).},
	keywords = {ARSENATE, ARSENITE, CHROMATOGRAPHY MASS SPECTROMETRY, DIMETHYLARSINIC ACID, EXTRACELLULAR, GAS, HYDRIDE GENERATION, HYDRIDE GENERATION GAS, L-METHIONINE-METHYL-D(3), methylarsonic acid, METHYLATION, MICROORGANISM, REDUCTION, S-ADENOSYLMETHIONINE, THIOLS, TRIMETHYLARSINE OXIDE},
	isbn = {0268-2605},
	url = {<Go to ISI>://A1995TG18900002},
	author = {Cullen, W. R. and Li, H. and Pergantis, S. A. and Eigendorf, G. K. and Mosi, A. A.}
}
@article {3108,
	title = {COMPARISON OF MOLECULAR-ENERGY PREDICTIONS FOR THE NEUTRAL AND IONIC (C, H-N, O N=0-4) SYSTEM BY AB-INITIO GAUSSIAN-2 AND DENSITY-FUNCTIONAL METHODS},
	journal = {Chemical Physics},
	volume = {179},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MV915Times Cited: 13Cited Reference Count: 42},
	month = {Feb},
	pages = {365-375},
	type = {Article},
	abstract = {{The ionization energies (IEs), electron affinities (EAs), total atomization energies (Sigma D-0), and bond dissociation energies at 0 K (BDEs) for the neutral and ionic (C, H-n, O},
	keywords = {1ST-ROW, ABINITIO, APPROXIMATION, GAS, RADICAL CATION CH3OH.+, THERMOCHEMISTRY},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1994MV91500009},
	author = {Ma, N. L. and Li, W. K. and Chong, D. P. and Ng, C. Y.}
}
@article {7356,
	title = {THE DYNAMICS OF HOT-F ATOMS IN LOW-PRESSURE PLASMA-ETCHING REACTORS},
	journal = {Chemical Physics},
	volume = {166},
	number = {3},
	year = {1992},
	note = {ISI Document Delivery No.: JR214Times Cited: 2Cited Reference Count: 26},
	month = {Oct},
	pages = {317-328},
	type = {Article},
	abstract = {The time dependent distribution function of translationally energetic F atoms produced by electron impact dissociative collisions with CF4 in a low pressure CF4 plasma is determined from the solution of the Boltzmann equation. The hot F atom distribution function departs from equilibrium owing to the strength and energy distribution of the source atoms and is driven to equilibrium via F-CF4 elastic collisions. The extent of the departure from equilibrium depends on the rate of production of hot F atoms by reaction and the rate of thermalization by elastic collisions. The time dependent hot F distribution function is determined from the Boltzmann equation for an initial non-equilibrium distribution, with and without a steady source. The differential elastic collision cross section for F-CF4 collisions, that defines the collision operator in the Boltzmann equation, is calculated quantum mechanically. The phase shifts are determined with the WKB approximation for an appropriate Lennard-Jones 6-12 potential for the F-CF4 interaction. The results of these calculations suggest that hot neutral F radicals may contribute to the etching process and be competitive with ion activated etching. The enhancement of reaction rates owing to energetic F atoms is also determined and compared with the corresponding thermal rates.},
	keywords = {ATMOSPHERE, DISCHARGES, GAS},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1992JR21400003},
	author = {Shizgal, B. and Clarke, A. S.}
}
