@article {2561,
	title = {Functional Cell-Based Screening and Saturation Transfer Double-Difference NMR Have Identified Haplosamate A as a Cannabinoid Receptor Agonist},
	journal = {Acs Chemical Biology},
	volume = {4},
	number = {2},
	year = {2009},
	note = {ISI Document Delivery No.: 410WNTimes Cited: 1Cited Reference Count: 19Pereira, Alban Pfeifer, Tom A. Grigliatti, Thomas A. Andersen, Raymond J.},
	month = {Feb},
	pages = {139-144},
	type = {Article},
	abstract = {A marine natural product extract library has been screened with a functional cell-based G-protein coupled receptor assay to find compounds capable of binding the human cannabinoid receptors CB1 and CB2. The methanol extract of the marine sponge Dasychalina fragilis collected in Papua New Guinea was active in the assay. Bioassay guided fractionation of the extract identified the phosphorylated sterol sulfate haplosamate A(1) as a cannabinoid receptor agonist. The high water solubility of haplosamate A(1) allowed exploration of its binding interactions with the human cannabinoid recepors in whole insect cells by means of saturation transfer double-difference NMR spectroscopy. This technique confirmed that haplosamate A(1) binds selectively to these receptors.},
	keywords = {DOCKING, ENDOCANNABINOID SYSTEM, inhibitors, INTEGRIN ALPHA(IIB)BETA(3), LIGAND-BINDING, PEPTIDE, PROTEIN, SPECTROSCOPY, STD-NMR},
	isbn = {1554-8929},
	url = {<Go to ISI>://000263609100008},
	author = {Pereira, A. and Pfeifer, T. A. and Grigliatti, T. A. and Andersen, R. J.}
}
@article {2392,
	title = {Theoretical study of the electronic spectra of s-triazine vapour},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {87},
	number = {8},
	year = {2009},
	note = {ISI Document Delivery No.: 493VQTimes Cited: 3Cited Reference Count: 37Chong, Delano P.},
	month = {Aug},
	pages = {1148-1153},
	type = {Article},
	abstract = {The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons. The calculated excitation energies are consistent with experiment.},
	keywords = {AB-INITIO, AZINES, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, DFT, electron spectra, ESCA, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, HYDROGEN, IONIZATION-POTENTIALS, ionizations, MOLECULAR CALCULATIONS, N-2, photoelectron spectra, s-triazine, SPECTROSCOPY, UV absorption},
	isbn = {0008-4042},
	url = {<Go to ISI>://000269766800008},
	author = {Chong, D. P.}
}
@article {2344,
	title = {Tuning Gold Nanoparticle Self-Assembly for Optimum Coherent Anti-Stokes Raman Scattering and Second Harmonic Generation Response},
	journal = {Journal of Physical Chemistry C},
	volume = {113},
	number = {9},
	year = {2009},
	note = {ISI Document Delivery No.: 412ODTimes Cited: 3Cited Reference Count: 66Addison, Christopher J. Konorov, Stanislav O. Brolo, Alexandre G. Blades, Michael W. Turner, Robin F. B.},
	month = {Mar},
	pages = {3586-3592},
	type = {Article},
	abstract = {The research and development of new substrates for use in surface-enhanced spectroscopy is primarily motivated by the ability to tune such substrates to provide maximum signal enhancement and therefore lower detection limits. We examined a series of multilayer nanoparticle (NP) arrays with between 1 and 17 NP layers using two nonlinear optical (NLO) techniques: Coherent anti-Stokes Raman scattering (CARS) and second harmonic generation (SHG). The CARS signal of oxazine 720 was monitored at 1600 cm(-1) using a 709-nm pump beam and an 800-nm stokes beam. Maximum signal was observed for 11 NP layers and is attributed to the matching of the CARS signal and the substrate surface plasmon excitation at 637 nm. The CARS signal for the 3000-cm(-1) C-H stretching vibration showed maximum enhancement at 13 NP layers. The maximum SHG signal enhancement occurred at 13 NP layers, with a 50-fold overall enhancement of the SHG signal. We demonstrate that the NP-containing substrates can be tuned to provide maximum NLO response based on the number of NP depositions and the wavelength(s) involved in the NLO experiments. These multilayer NP arrays yield a stable and modular spectroscopic substrate advantageous for a variety of surface-enhanced spectroscopic techniques.},
	keywords = {ABSORPTION, ARRAYS, AU-COLLOID, BROKEN SYMMETRY, ENHANCEMENT, FILMS, HARMONIC-GENERATION, MONOLAYERS, NONLINEAR-OPTICAL RESPONSES, SPECTROSCOPY, SURFACE-PLASMON RESONANCE},
	isbn = {1932-7447},
	url = {<Go to ISI>://000263733200034},
	author = {Addison, C. J. and Konorov, S. O. and Brolo, A. G. and Blades, M. W. and Turner, R. F. B.}
}
@article {2344,
	title = {Tuning Gold Nanoparticle Self-Assembly for Optimum Coherent Anti-Stokes Raman Scattering and Second Harmonic Generation Response},
	journal = {Journal of Physical Chemistry C},
	volume = {113},
	number = {9},
	year = {2009},
	note = {ISI Document Delivery No.: 412ODTimes Cited: 3Cited Reference Count: 66Addison, Christopher J. Konorov, Stanislav O. Brolo, Alexandre G. Blades, Michael W. Turner, Robin F. B.},
	month = {Mar},
	pages = {3586-3592},
	type = {Article},
	abstract = {The research and development of new substrates for use in surface-enhanced spectroscopy is primarily motivated by the ability to tune such substrates to provide maximum signal enhancement and therefore lower detection limits. We examined a series of multilayer nanoparticle (NP) arrays with between 1 and 17 NP layers using two nonlinear optical (NLO) techniques: Coherent anti-Stokes Raman scattering (CARS) and second harmonic generation (SHG). The CARS signal of oxazine 720 was monitored at 1600 cm(-1) using a 709-nm pump beam and an 800-nm stokes beam. Maximum signal was observed for 11 NP layers and is attributed to the matching of the CARS signal and the substrate surface plasmon excitation at 637 nm. The CARS signal for the 3000-cm(-1) C-H stretching vibration showed maximum enhancement at 13 NP layers. The maximum SHG signal enhancement occurred at 13 NP layers, with a 50-fold overall enhancement of the SHG signal. We demonstrate that the NP-containing substrates can be tuned to provide maximum NLO response based on the number of NP depositions and the wavelength(s) involved in the NLO experiments. These multilayer NP arrays yield a stable and modular spectroscopic substrate advantageous for a variety of surface-enhanced spectroscopic techniques.},
	keywords = {ABSORPTION, ARRAYS, AU-COLLOID, BROKEN SYMMETRY, ENHANCEMENT, FILMS, HARMONIC-GENERATION, MONOLAYERS, NONLINEAR-OPTICAL RESPONSES, SPECTROSCOPY, SURFACE-PLASMON RESONANCE},
	isbn = {1932-7447},
	url = {<Go to ISI>://000263733200034},
	author = {Addison, C. J. and Konorov, S. O. and Brolo, A. G. and Blades, M. W. and Turner, R. F. B.}
}
@article {2278,
	title = {Accurate calculation of N1s and C1s core electron binding energies of substituted pyridines. Correlation with basicity and with Hammett substituent constants},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {863},
	number = {1-3},
	year = {2008},
	note = {ISI Document Delivery No.: 342NSTimes Cited: 6Cited Reference Count: 23Takahata, Yuji Wulfman, Carl E. Chong, Delano P.},
	month = {Aug},
	pages = {33-38},
	type = {Article},
	abstract = {Substituent shifts of the energetics of four related ionization processes of pyridines and benzoic acids (Fig. I) were investigated. The first process is core-electron ionization of gas-phase pyridines (Fig. 1A), while the second concerns gas-phase acid-base reaction between a substituted pyridine and a Conjugated acid (Fig. 1B), and the third and fourth processes are the acid dissociation of substituted benzoic acids in aqueous solution (Fig. 1C and in vacuum (Fig. 1D), respectively. Core-electron binding energies for the first process Were Calculated using density-functional theory with the scheme Delta E-KS (PW86x-PW91c/TZP+C-ret)//HF/6-31G*. Average absolute deviation of calculated core electron binding energy shifts at N atom in Substituted pyridines from experiment was 0.08 eV. The shift at N coincides highly with that at a ring carbon atom. The four shifts corresponding to the four processes shown in Figs. 1A-D correlate strongly with one another. with numerical values fairly close to each other when expressed in unit of electron volts. (C) 2008 Elsevier B.V. All rights reserved.},
	keywords = {acid dissociation, BENZENE-DERIVATIVES, CEBE shifts, DENSITY-FUNCTIONAL CALCULATION, DFT, Hammett substituent (sigma) constant, ionization processes, PARAMETERS, pyridines, SHIFTS, SIGMA CONSTANTS, SPECTROSCOPY},
	isbn = {0166-1280},
	url = {<Go to ISI>://000258791400006},
	author = {Takahata, Y. and Wulfman, C. E. and Chong, D. P.}
}
@article {2141,
	title = {The affinity of Ets-1 for DNA is modulated by phosphorylation through transient interactions of an unstructured region},
	journal = {Journal of Molecular Biology},
	volume = {382},
	number = {4},
	year = {2008},
	note = {ISI Document Delivery No.: 359YPTimes Cited: 3Cited Reference Count: 42Lee, Gregory M. Pufall, Miles A. Meeker, Charles A. Kang, Hyun-Seo Graves, Barbara J. McIntosh, Lawrence P.},
	month = {Oct},
	pages = {1014-1030},
	type = {Article},
	abstract = {Binding of the transcription factor Ets-1 to DNA is allosterically regulated by a serine-rich region (SRR) that modulates the dynamic character of the adjacent structured DNA-binding ETS domain and its flanking autoinhibitory elements. Multi-site phosphorylation of the flexible SRR in response to Ca2+ signaling mediates variable regulation of Ets-1 DNA-binding affinity. In this study, we further investigated the mechanism of this regulation. First, thermal and urea denaturation experiments demonstrated that phosphorylation of the predominantly unstructured SRR imparts enhanced thermodynamic stability on the well-folded ETS domain and its inhibitory module. We next identified a minimal fragment (residues 279-440) that exhibits both enhanced autoinhibition of Ets-1 DNA-binding and allosteric reinforcement by phosphorylation. To test for intramolecular interactions between the SRR and the rest of the fragment that were not detectable by H-1-H-1 NOE measurements, paramagnetic relaxation enhancements were performed using Cu2+ bound to the N-terminal ATCUN motif. Increased relaxation detected for specific amide and methyl groups revealed a preferential interaction surface for the flexible SRR extending from the inhibitory module to the DNA-binding interface. Phosphorylation enhanced the localization of the SRR to this surface. We therefore hypothesize that the positioning of the SRR at the DNA-binding interface and its role in shifting Ets-1 to an inhibited conformation are linked. In particular, transient interactions dampen the conformational flexibility of the ETS domain and inhibitory module required for high-affinity binding, as well as possibly occlude the DNA interaction site. Surprisingly, the phosphorylation-dependent effects were relatively insensitive to changes in ionic strength, suggesting that electrostatic forces are not the dominant mechanism for mediating these interactions. The results of this study highlight the role of flexibility and transient binding in the variable regulation of Ets-1 activity. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {allosteric regulation, ATCUN MOTIF, AUTOINHIBITION, BINDING, CHEMICAL-SHIFTS, DISORDERED PROTEIN, DOMAIN, DYNAMICS, GROUP HYDROGEN-EXCHANGE, NMR, paramagnetic relaxation, PARAMAGNETIC RELAXATION ENHANCEMENT, protein dynamics, SPECTROSCOPY, transcription},
	isbn = {0022-2836},
	url = {<Go to ISI>://000260024500017},
	author = {Lee, G. M. and Pufall, M. A. and Meeker, C. A. and Kang, H. S. and Graves, B. J. and McIntosh, L. P.}
}
@article {2149,
	title = {Configurational entropy modulates the mechanical stability of protein GB1},
	journal = {Journal of Molecular Biology},
	volume = {379},
	number = {4},
	year = {2008},
	note = {ISI Document Delivery No.: 314NITimes Cited: 10Cited Reference Count: 39Li, Hongbin Wang, Hui-Chuan Cao, Yi Sharma, Deepak Wang, Meijia},
	month = {Jun},
	pages = {871-880},
	type = {Article},
	abstract = {Configurational entropy plays important roles in defining the thermodynamic stability as well as the folding/unfolding kinetics of proteins. Here we combine single-molecule atomic force microscopy and protein engineering techniques to directly examine the role of configurational entropy in the mechanical unfolding kinetics and mechanical stability of proteins. We used a small protein, GB1, as a model system and constructed four mutants that elongate loop 2 of GB1 by 2, 5, 24 and 46 flexible residues, respectively. These loop elongation mutants fold properly as determined by far-UV circular dichroism spectroscopy, suggesting that loop 2 is well tolerant of loop insertions without affecting GB1{\textquoteright}s native structure. Our single-molecule atomic force microscopy results reveal that loop elongation decreases the mechanical stability of GB1 and accelerates the mechanical unfolding kinetics. These results can be explained by the loss of configurational entropy upon closing an unstructured flexible loop using classical polymer theory, highlighting the important role of loop regions in the mechanical unfolding of proteins. This study not only demonstrates a general approach to investigating the structural deformation of the loop regions in mechanical unfolding transition state, but also provides the foundation to use configurational entropy as an effective means to modulate the mechanical stability of proteins, which is of critical importance towards engineering artificial elastomeric proteins with tailored nanomechanical properties. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {configurational entropy, DISULFIDE BONDS, FORCE, FORCE SPECTROSCOPY, FRAGMENT RECONSTITUTION, IMMUNOGLOBULIN BINDING DOMAIN, length, LOOP, MECHANICAL STABILITY, mechanical unfolding, MODULES, resistance, single molecule atomic force microscopy, SINGLE PROTEIN, SPECTROSCOPY, TITIN, TRANSITION-STATE},
	isbn = {0022-2836},
	url = {<Go to ISI>://000256815700018},
	author = {Li, H. B. and Wang, H. C. and Cao, Y. and Sharma, D. and Wang, M.}
}
@article {2260,
	title = {Direct observation of the symmetric stretching modes of (A)over-tilde(1) A(u) acetylene by pulsed supersonic jet laser induced fluorescence},
	journal = {Molecular Physics},
	volume = {106},
	number = {15},
	year = {2008},
	note = {ISI Document Delivery No.: 371LATimes Cited: 1Cited Reference Count: 24Steeves, Adam H. Merer, Anthony J. Bechtel, Hans A. Beck, Annelise R. Field, Robert W.},
	pages = {1867-1877},
	type = {Article},
	abstract = {Rotational analyses are reported for the 2(0)(2) and 1(0)(1) bands of the (A) over tilde (1) A(u) <- (X) over tilde (1) Sigma(+)(g) transition of C2H2 near 45,000 cm(-1) (+2800 cm(-1) relative to T-0) from jet-cooled laser-induced fluorescence spectra. While the 220 band is unperturbed and straightforward to assign, the 1(1) level is strongly perturbed by interactions with the 2(1) B-2 polyad, where upsilon B{\textquoteright} = upsilon(4){\textquoteright} + upsilon(6){\textquoteright}. In order to assign the lines of this band, a population-labelling technique was used, employing an infrared laser to deplete the population in selected ground state rotational levels before probing with the ultraviolet laser. Deperturbation of the 1(1)/2(1) B-2 interaction leads to the value v(1){\textquoteright} = 2880.08 cm(-1) for the fundamental symmetric C-H stretching frequency. Assignments are also reported for the 2 3 and 1 1 2 1 levels, completing all assignments of levels containing excitation in only the totally symmetric vibrational modes up to + 4500 cm(-1). The reassignment of upsilon(1){\textquoteright} implies that some of currently accepted assignments above 47,000 cm(-1) are in error and suggests that the interpretation of some aspects of the near-threshold photodissociation measurements of Mordaunt et al. [J. Chem. Phys. 108, 519 (1998)] may need to be revisited.},
	keywords = {AB-INITIO MO, acetylene, ASSIGNMENT, C2H2, DEPERTURBATION, excited states, PARTIAL, PHOTODISSOCIATION, S-1((1)A(U)) STATE, SPECTROSCOPY, vibration-rotation analysis, VIBRATION-ROTATION CONSTANTS, vibrational spectroscopy, WAVELENGTH BANDS, X BAND SYSTEM},
	isbn = {0026-8976},
	url = {<Go to ISI>://000260831600004},
	author = {Steeves, A. H. and Merer, A. J. and Bechtel, H. A. and Beck, A. R. and Field, R. W.}
}
@article {2120,
	title = {Identification and structural characterization of a CBP/p300-binding domain from the ETS family transcription factor GABP alpha},
	journal = {Journal of Molecular Biology},
	volume = {377},
	number = {3},
	year = {2008},
	note = {ISI Document Delivery No.: 293ZPTimes Cited: 5Cited Reference Count: 60Kang, Hyun-Seo Nelson, Mary L. Mackereth, Cameron D. Scharpf, Manuela Graves, Barbara J. McIntosh, Lawrence P.},
	month = {Mar},
	pages = {636-646},
	type = {Article},
	abstract = {Using NMR spectroscopy, we identified and characterized a previously unrecognized structured domain near the N-terminus (residues 35-121) of the ETS family transcription factor GABP alpha. The monomeric domain folds as a five-stranded beta-sheet crossed by a distorted helix. Although globally resembling ubiquitin, the GABP(x fragment differs in its secondary structure topology and thus appears to represent a new protein fold that we term the OST (On-SighT) domain. The surface of the GABP alpha OST domain contains two predominant clusters of negatively-charged residues suggestive of electrostatically driven interactions with positively-charged partner proteins. Following a best-candidate approach to identify such a partner, we demonstrated through NMR-monitored titrations and glutathione S-transferase pulldown assays that the OST domain binds to the CH1 and CH3 domains of the co-activator histone acetyltransferase CBP/p300. This provides a direct structural link between GABP and a central component of the transcriptional machinery. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {BACKBONE DYNAMICS, C-13-LABELED PROTEINS, CREB-BINDING-PROTEIN, ESCHERICHIA-COLI, HIGH-RESOLUTION, HYPOXIA-INDUCIBLE FACTOR-1-ALPHA, LARGER PROTEINS, NEUROMUSCULAR-JUNCTION, NMR, NMR EXPERIMENTS, protein-protein interaction, RESIDUAL DIPOLAR COUPLINGS, SPECTROSCOPY, TRANSCRIPTION FACTOR, UBIQUITIN},
	isbn = {0022-2836},
	url = {<Go to ISI>://000255374200006},
	author = {Kang, H. S. and Nelson, M. L. and Mackereth, C. D. and Scharpf, M. and Graves, B. J. and McIntosh, L. P.}
}
@article {2169,
	title = {Serendipitous syntheses of Rh(H)(2)Cl(PRPh2)(3) complexes, and their crystal structures, where R = Me, Cy (cyclohexyl)},
	journal = {Inorganica Chimica Acta},
	volume = {361},
	number = {7},
	year = {2008},
	note = {ISI Document Delivery No.: 304ETTimes Cited: 4Cited Reference Count: 40Lorenzini, Fabio Patrick, Brian O. James, Brian R.},
	month = {May},
	pages = {2123-2130},
	type = {Article},
	abstract = {Reactions of RhCl(cod)(THP) (cod = 1,5-cyclooctadiene; THP = P(CH2OH)(3)) with PMePh2 or PCyPh2 (Cy = cyclohexyl) in acetone/MeOH solution under H-2 surprisingly form the complexes cis,mer-Rh(H)Cl-2(PRPh2)(3) (R = Me or Cy); both complexes are characterized by crystallography (the first structures in which the hydride ligands of such dihydrido-chloro-trisphosphine complexes have been located), and by detailed H-1 and P-31 NMR spectroscopy. The key role of the THP in the observed chemistry is discussed. (C) 2007 Elsevier B.V. All rights reserved.},
	keywords = {CRYSTALLOGRAPHY, ETHYLENE, EXCHANGE, HOMOGENEOUS CATALYTIC HYDROGENATION, hydride, hydride complexes, NMR, PARAHYDROGEN-INDUCED POLARIZATION, PHOSPHINE COMPLEXES, rhodium, RHODIUM(I), SPECTROSCOPY, TERTIARY PHOSPHINES, WATER, WILKINSONS CATALYST},
	isbn = {0020-1693},
	url = {<Go to ISI>://000256093500040},
	author = {Lorenzini, F. and Patrick, B. O. and James, Brian R.}
}
@article {1507,
	title = {Anomalous dynamic behavior of ions and water molecules in dilute aqueous solution of 1-butyl-3-methylimidazolium bromide studied by NMR},
	journal = {Chemical Physics Letters},
	volume = {427},
	number = {1-3},
	year = {2006},
	note = {ISI Document Delivery No.: 073OUTimes Cited: 4Cited Reference Count: 18Nakakoshi, Masamichi Ishihara, Shinji Utsumi, Hiroaki Seki, Hiroko Koga, Yoshikata Nishikawa, Keiko},
	month = {Aug},
	pages = {87-90},
	type = {Article},
	abstract = {Dynamic properties of 1-butyl-3-methylimidazolium bromide ([bmim]Br) in D2O were investigated by NMR. The diffusion coefficients of [bmim](divided by)and HDO were determined separately by the pulse field gradient method. The dynamics of Br- was estimated by the half-widths of the signals of Br-81-NMR. The results indicate that an anomalous dynamics, especially for [bmim](divided by), is evident in the region below similar to 0.1 M (0.0019 in the mole fraction of [bmim]Br). For [bmim](divided by) and HDO, maxima appeared in the curves of the diffusion coefficients plotted against the concentration. The relaxation time, T-2, for Br- showed a break in slope at this composition. Probable interpretations on these findings are presented. (c) 2006 Elsevier B.V. All rights reserved.},
	keywords = {1-PROPANOL, DIFFUSION, ELECTROLYTES, H2O, LIQUIDS, MIXTURES, SOLVENTS, SPECTROSCOPY},
	isbn = {0009-2614},
	url = {<Go to ISI>://000239753300018},
	author = {Nakakoshi, M. and Ishihara, S. and Utsumi, H. and Seki, H. and Koga,Yoshikata and Nishikawa, K.}
}
@article {1326,
	title = {The effect of pH and role of Ni2+ in zinc phosphating of 2024-Al alloy. Part I: Macroscopic studies with XPS and SEM},
	journal = {Applied Surface Science},
	volume = {253},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 114DVTimes Cited: 10Cited Reference Count: 30Akhtar, A. S. Wong, K. C. Mitchell, K. A. R.},
	month = {Nov},
	pages = {493-501},
	type = {Article},
	abstract = {Coatings formed on 2024-T3 aluminum alloy were studied by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) after dipping in zinc phosphating (ZPO) baths at different acidities, for different lengths of time, and with or without Ni2+ additive. The overall objective was to learn more about the role of Ni2+ on the ZPO coating mechanism, particularly since this additive is believed to improve corrosion protection for the Al alloy. Secondary phosphates dominate the coatings when the Ni-containing solution is adjusted to starting pH values of either 3 or 5, while tertiary phosphate is predominant at pH 4. AlF3 precipitates during the early stages of the coating process. Ni2+ has two main roles in the mechanism. First, the rate of increase in local solution pH is retarded by the slower kinetics of reactions involving Ni2+ compared to Zn2+,leading to thinner ZPO coatings when Ni2+ is present in the coating solution. Second, most Ni2+ deposition occurs during the later stages of the coating process, by nickel phosphate deposition and/or by formation of a Ni-rich oxide. (c) 2006 Elsevier B.V. All rights reserved.},
	keywords = {ALKALINE STABILITY, aluminum alloy, ALUMINUM-ALLOY, CATALYSTS, COATINGS, CONVERSION COATINGS, FILMS, Ni2+ additive, NICKEL, OXIDATION, photoelectron spectroscopy, scanning electron microscopy, SPECTROSCOPY, STEEL, zinc phosphate},
	isbn = {0169-4332},
	url = {<Go to ISI>://000242647800017},
	author = {Akhtar, A. S. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {1555,
	title = {Engineering proteins with novel mechanical properties by recombination of protein fragments},
	journal = {Angewandte Chemie-International Edition},
	volume = {45},
	number = {34},
	year = {2006},
	note = {ISI Document Delivery No.: 082MRTimes Cited: 20Cited Reference Count: 51Sharma, Deepak Cao, Yi Li, Hongbin},
	pages = {5633-5638},
	type = {Article},
	keywords = {AFM, ATOMIC-FORCE MICROSCOPY, ELASTICITY, EVOLUTION, IG DOMAIN, IMMUNOGLOBULIN DOMAINS, MOLECULAR-DYNAMICS SIMULATIONS, protein engineering, protein structures, scanning probe microscopy, SINGLE PROTEIN, single-molecule studies, SPECTROSCOPY, STABILITY, TITIN},
	isbn = {1433-7851},
	url = {<Go to ISI>://000240391400016},
	author = {Sharma, D. and Cao, Y. and Li, H. B.}
}
@article {1618,
	title = {Sub-angstrom conformational changes of a single molecule captured by AFM variance analysis},
	journal = {Biophysical Journal},
	volume = {90},
	number = {10},
	year = {2006},
	note = {ISI Document Delivery No.: 034CETimes Cited: 20Cited Reference Count: 34},
	month = {May},
	pages = {3806-3812},
	type = {Article},
	abstract = {A system{\textquoteright}s equilibrium variance can be analyzed to probe its underlying dynamics at higher resolution. Here, using single-molecule atomic-force microscope techniques, we show how the variance in the length of a single dextran molecule can be used to establish thermodynamic equilibrium and to detect conformational changes not directly observable with other methods. Dextran is comprised of a chain of pyranose rings that each undergoes an Angstrom-scale transition from a chair to boat conformation under a stretching force. Our analysis of the variance of the molecule{\textquoteright}s fluctuations verifies equilibrium throughout the force-extension curve, consistent with the expected thermodynamic ensemble. This validates further analysis of the variance in the transition region, which reveals an intermediate conformation between the chair and the boat on the sub-Angstrom scale. Our test of thermal equilibrium as well as our variance analysis can be readily extended to a wide variety of molecules, including proteins.},
	keywords = {ATOMIC-FORCE MICROSCOPE, CHAIR-BOAT TRANSITIONS, HIGH-RESOLUTION, LIQUIDS, MECHANICAL FORCE, POLYSACCHARIDES, PROTEIN, RNA MOLECULES, SPECTROSCOPY, UBIQUITIN},
	isbn = {0006-3495},
	url = {<Go to ISI>://000236901400043},
	author = {Walther, K. A. and Brujic, J. and Li, H. B. and Fernandez, J. M.}
}
@inbook {1447,
	title = {Surface science studies of the effect of Al alloy microstructure on the formation of chromate coatings},
	booktitle = {Aluminium Alloys 2006, Pts 1 and 2 - Research through Innovation and Technology},
	series = {Materials Science Forum},
	volume = {519-521},
	year = {2006},
	note = {ISI Document Delivery No.: BEZ41Times Cited: 3Cited Reference Count: 22Kulinich, S. A. Akhtar, A. S. Susac, D. Wong, K. C. Wong, P. C. Mitchell, K. A. R.Proceedings Paper10th International Conference on Aliminium Alloys (ICAA-10)JUL 09-13, 2006Vancouver, CANADABRANDRAIN 6, CH-8707 ZURICH-UETIKON, SWITZERLAND},
	pages = {621-628},
	publisher = {Trans Tech Publications Ltd},
	organization = {Trans Tech Publications Ltd},
	address = {Zurich-Uetikon},
	abstract = {Surface science methods including scanning Auger microscopy (SAM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy have been used to study the initial growth of chromate conversion coatings on aluminum 2024-T3 alloy, using a coating bath formed by dissolving CrO3, Na2Cr2O7 and NaF in water. The objective is to learn more about growth mechanism on the different microstructural regions of this alloy surface, including the second-phase particles and the alloy matrix.},
	keywords = {2024-T3 ALUMINUM-ALLOY, AA2024-T3, aluminum alloy, ATOMIC-FORCE MICROSCOPY, CHEMISTRY, chromate conversion coating, CONVERSION COATINGS, corrosion, NUCLEATION, PAINT ADHESION, photoelectron, Raman spectroscopy, scanning Auger microscopy, scanning electron microscopy, SPECTROSCOPY},
	isbn = {0255-54760-87849-408-1},
	url = {<Go to ISI>://000240309000097},
	author = {Kulinich, S. A. and Akhtar, A. S. and Susac, D. and Wong, K. C. and Wong, P. C. and Mitchell, K. A. R.},
	editor = {Poole, W. J. and Wells, M. A. and Lloyd, D. J.}
}
@article {1316,
	title = {The 4051-angstrom band of C-3 ((A)over-tilde(1)Pi(u)-(X)over-tilde(1)Sigma(+)(g), 000-000): Perturbed low-J lines and lifetime measurements},
	journal = {Journal of Chemical Physics},
	volume = {122},
	number = {24},
	year = {2005},
	note = {ISI Document Delivery No.: 943DNTimes Cited: 5Cited Reference Count: 31},
	month = {Jun},
	pages = {8},
	type = {Article},
	abstract = {Rotational analyses have been carried out at high resolution for the 000-000 and 000-100 bands of the A (1)Pi(u)-X (1)Sigma(g)(+) transition of supersonic jet-cooled C-3. Two different spectra have been recorded for each band, using time gatings of 20-150 and 800-2300 ns. At the shorter time delay the spectra show only the lines observed by many previous workers. At the longer time delay many extra lines appear, some of which have been observed previously by [McCall Chem. Phys. Lett. 374, 583 (2003)] in cavity ring-down spectra of jet-cooled C-3. Detailed analysis of these extra lines shows that at least two long-lived states perturb the A (1)Pi(u), 000 state. One of these appears to be a (3)Sigma(u)(-) vibronic state, which may possibly be a high vibrational level of the b (3)Pi(g) state, and the other appears to be a P=1 state with a low rotational constant B. Our spectra also confirm the reassignment by McCall of the R(0) line of the 000-000 band, which is consistent with the spectra recorded towards a number of stars that indicate the presence of C-3 in the interstellar medium. Fluorescence lifetimes have been measured for a number of upper-state rotational levels. The rotational levels of the A (1)Pi(u) state have lifetimes in the range of 230-190 ns, decreasing slightly with J; the levels of the perturbing states have much longer lifetimes, with some of them showing biexponential decays. An improved value has been obtained for the nu(1) vibrational frequency of the ground state, nu(1)=1224.4933 +/- 0.0029 cm(-1). (c) 2005 American Institute of Physics.},
	keywords = {C3, CHAIN, EMISSION-SPECTRA, INTERSTELLAR C-3, MOLECULE, SPECTROSCOPY, STATES, TRANSITION, TRANSLUCENT SIGHT LINES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000230332400023},
	author = {Zhang, G. Q. and Chen, K. S. and Merer, A. J. and Hsu, Y. C. and Chen, W. J. and Shaji, S. and Liao, Y. A.}
}
@article {1063,
	title = {Can PISEMA experiments be used to extract structural parameters for mobile beta-barrels?},
	journal = {Journal of Biomolecular Nmr},
	volume = {32},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 948CRTimes Cited: 4Cited Reference Count: 42},
	month = {Jun},
	pages = {101-111},
	type = {Article},
	abstract = {The effect of mobility on N-15 chemical shift/N-15-H-1 dipolar coupling (PISEMA) solid state NMR experiments applied to macroscopically oriented beta-barrels is assessed using molecular dynamics simulation data of the NalP autotransporter domain embedded in a DMPC bilayer. In agreement with previous findings for alpha-helices, the fast librational motion of the peptide planes is found to have a considerable effect on the calculated PISEMA spectra. In addition, the dependence of the chemical shift anisotropy (CSA) and dipolar coupling parameters on the calculated spectra is evaluated specifically for the beta-barrel case. It is found that the precise choice of the value of the CSA parameters sigma(11), sigma(22) and sigma(33) has only a minor effect, whereas the choice of the CSA parameter theta shifts the position of the peaks by up to 20 ppm and changes the overall shape of the spectrum significantly. As was found for alpha-helices, the choice of the NH bond distance has a large effect on the dipolar coupling constant used for the calculations. Overall, it is found that the alternating beta-strands in the barrel occupy distinct regions of the PISEMA spectra, forming patterns which may prove useful in peak assignment.},
	keywords = {ANGLE-SPINNING NMR, ASSIGNMENT, COAT PROTEIN, CONSTRAINTS, DOMAIN, HELICAL WHEELS, MEMBRANE-PROTEINS, mobility of membrane beta-barrels, MOLECULAR-DYNAMICS SIMULATIONS, mosaic spread, PISEMA, SOLID-STATE NMR, SPECTROSCOPY, time averaging},
	isbn = {0925-2738},
	url = {<Go to ISI>://000230694100001},
	author = {Bleile, D. W. and Scott, W. R. P. and Straus, S. K.}
}
@article {1082,
	title = {Density functional calculation of K-shell spectra of small molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {148},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 945UITimes Cited: 10Cited Reference Count: 44},
	month = {Aug},
	pages = {115-121},
	type = {Article},
	abstract = {Both Delta E-KS and time-dependent density functional theory (TD-DFT) methods, with approximations for the singlet-triplet splitting and for the relativistic corrections, were tested for the calculation of K-shell spectra of Ne, HF, H2O, NH3, CH4, and CO. Results from several exchange-correlation functionals as well as diffuse basis sets were compared with available experimental data. Excellent core excitation and core-electron ionization energies for Ne, HF, H2O, NH3, CH4, and CO can be obtained from Delta E with Perdew-Wang 1986 exchange and Perdew-Wang 1991 correlation functionals; and reasonable intensities for singlet excitations, from TD-DFT with exchange-correlation potential known as statistical average of orbital potentials. The dependence of the quality of Delta E on basis set is as expected: excitations to higher Rydberg levels requiring more diffuse functions. However, the oscillator strength seems to be more sensitive to the quality of the basis set. Suggestions are made for extending the procedure to larger systems. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {ACCURATE, CO, core-electron binding energies, DFT, diffuse STO functions, EDGE, ELECTRON BINDING-ENERGIES, EXCITATION, EXCITED-STATES, GAS-PHASE, inner-shell excitation spectra, intensities, NEON, OSCILLATOR-STRENGTHS, relative, Rydberg levels, Slater-type orbitals, SPECTROSCOPY, time-dependent DFT},
	isbn = {0368-2048},
	url = {<Go to ISI>://000230527300007},
	author = {Chong, D. P.}
}
@article {1119,
	title = {Determining the geometry of strongly hydrogen-bonded silanols in a layered hydrous silicate by solid-state nuclear magnetic resonance},
	journal = {Journal of Chemical Physics},
	volume = {122},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 895RGTimes Cited: 7Cited Reference Count: 45},
	month = {Feb},
	pages = {10},
	type = {Article},
	abstract = {High-resolution solid-state NMR spectroscopy is exploited to obtain structural constraints involving strongly hydrogen-bonded silanols in octosilicate, a prominent member of the layered hydrous sodium silicates. Proton-silicon cross-polarization dynamics reveals that octosilicate contains two types of Q(3) silicons present in hydrogen-bonded -Si-O-H...O-Si- and -Si-O{\textendash}type sites which can only be distinguished by their different abilities to cross polarize and the different mobilities of neighboring hydrous species. The theoretical analysis of the oscillating components of the polarization transfer buildup curves suggests that the model of heteronuclear pairs is an adequate description of the quantum spin system within hydrogen-bonded -Si-O-H...O-Si- fragments. We also show that dipolar modulated, slow speed magic-angle Si-29 NMR spectrum provides unique geometric information on strongly hydrogen-bonded silanols. The dipolar modulated spinning sidebands contain all the information necessary to determine the internuclear Si...H distances as well as the magnitude and orientation of the principal elements of the Si-29 chemical shielding tensor in the molecular frame. The data provide definite proof of the intralayer character of strongly hydrogen-bonded silanol groups in a bridging, albeit not symmetric, position between neighboring tetrahedra. The approach developed in this work may be useful to obtain structural information on related layered alkali metal silicates, silica gels as well as on other classes of microporous materials. (C) 2005 American Institute of Physics.},
	keywords = {DYNAMICS, MAGADIITE, MAS, NMR CROSS-POLARIZATION, RESOLUTION, ROTATING SOLIDS, SIDE-BAND, SPECTRA, SPECTROSCOPY, SPIN-EXCHANGE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000226880100042},
	author = {Gardiennet, C. and Marica, F. and Fyfe, C. A. and Tekely, P.}
}
@article {1282,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part I. High-purity Al with native oxide},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 5Cited Reference Count: 39},
	month = {Dec},
	pages = {1293-1304},
	type = {Article},
	abstract = {A remote microwave-generated H-2 plasma and heating to 250 degrees C were separately used to modify high-purity oxidized aluminum surfaces and to assess whether these treatments can help enhance adhesion with bis-1,2-(triethoxysilyl)ethane (BTSE) coatings. Different initial oxide surfaces were considered, corresponding to the native oxide and to surfaces formed by the Forest Products Laboratory (FPL) treatment applied for either 15 or 60 min. BTSE is applied from solution at pH 4, and competing processes of etching, protonation (to form OH groups) and coupling (to form Al-O-Si interfacial bonds) occur at the solid-liquid interface. Scanning electron microscopy (SEM) was used to determine how the topographies of the modified Al surfaces changed with the different pre-treatments and with exposure to a buffer solution of pH 4. Secondary-ion mass spectrometry (SIMS) was used to determine the direct amount of Al-O-Si interfacial bonds by measuring the ratio of peak intensities 71-70 amu, while X-ray photoelectron spectroscopy (XPS) was used to determine the overall strength of the silane coating adhesion by measuring the Si 2p signals before and after application of an ultrasonic rinse to the coated sample. Measured Al 2p and O 1s spectra helped assess how the different pre-treatments modified the various Al oxidized surfaces prior to BTSE coating. Pre-treated samples that showed increased Al-O-Si bonding after BTSE coating corresponded to surfaces, which did not show evidence of significant etching after exposure to a pH 4 environment. This suggests that such surfaces are more receptive to the coupling reaction during exposure to the BTSE coating solution. These surfaces include all H-2 plasma-treated samples, the heated native oxide and the sample that only received the 15 min FPL treatment. In contrast, other surfaces that show evidence of etching in pH 4 environments are samples that received lower amounts of Al-O-Si interfacial bonding. Overall, heating improved the BTSE adhesive bonding for the native Al oxide, while H-2 plasma treatment improved the BTSE bonding for surfaces that had initially been FPL-treated for 15 and 60 min. (c) 2005 Elsevier B.V All rights reserved.},
	keywords = {aluminum, ESCA, OXIDATION, PARALLEL FACTOR-ANALYSIS, silane adsorption, SILANE COUPLING AGENTS, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, TOF-SIMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900014},
	author = {Teo, M. and Kim, J. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {1153,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part II. Anodized 7075-T6 Al alloy},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 6Cited Reference Count: 46},
	month = {Dec},
	pages = {1305-1312},
	type = {Article},
	abstract = {The methods of X-ray pbotoelectron spectroscopy (XPS), secondary-ion mass spectrometry (SIMS), and scanning electron microscopy (SEM) have been used to investigate aspects of the bonding of bis-1,2-(triethoxysilyl)ethane (BTSE) onto anodized samples of 7075-T6 aluminum alloy that have been subjected to the various pre-treatments considered in Part I. The oxide layer thins when this sample is subjected to a Forest Products Laboratory (FPL) treatment; topographical changes are detected by SEM after only 5 min, and the "scallop structures" increase in size for longer times of the FPL treatment. These 7075-Al surfaces adsorb more BTSE than the high-purity Al samples considered in Part I, although the interfacial bonding indicated by the [AlOSi](+)/[Al2O](+) SIMS ratios measured for the former samples are constant for different times of FPL treatment, unlike the situation for high-purity Al. Heating anodized 7075-Al samples, either before or after FPL treatment, has no significant effect on the subsequent BTSE adsorption, but a H-2 plasma treatment can enhance the interfacial Al-O-Si bonding with a decrease in the total BTSE polymerization. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {2024-T3, AGENTS, aluminum, corrosion, COUPLING, ESCA, HYDROXIDES, silane adsorption, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900015},
	author = {Kim, J. and Teo, M. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {799,
	title = {Characterization of titanium chromium nitride nanocomposite protective coatings},
	journal = {Applied Surface Science},
	volume = {229},
	number = {1-4},
	year = {2004},
	note = {ISI Document Delivery No.: 824INTimes Cited: 12Cited Reference Count: 30},
	month = {May},
	pages = {387-394},
	type = {Article},
	abstract = {The structural, chemical, optical and mechanical properties of titanium chromium nitride nanocrystalline films deposited by ion beam-assisted deposition were studied by means of X-ray diffraction, X-ray photoelectron spectroscopy, spectroscopic ellipsometry, nanoindentation and wear testing. Coatings were deposited on silicon and stainless steel substrates with growth temperatures of 150 and 400 degreesC. The concentration of titanium and chromium in the film was regulated by controlling their evaporation rates. The nitrogen concentration was controlled by varying the nitrogen ion current. X-ray diffraction and X-ray photoelectron spectroscopy measurements indicated that the films deposited at 150 degreesC formed solid solutions whereas those produced at 400 degreesC formed nanocomposites. The optical constants were measured using spectroscopic ellipsometry. A correlation between the elemental/phase composition and optical constants was established. The mechanical properties of the coatings were evaluated using nanohardness testing and were found to depend on composition. The nanocomposite films were the hardest (hardness of 30 GPa and elastic modulus of 300 GPa). Tribological properties of titanium chromium nitride coated 440 C stainless steel coupons were evaluated using a ball-on-disk tribometer. These tests were conducted under a load of 50 N for 1.5 million cycles at 180 rpm. Coatings deposited at high temperature did not show any signs of wear. (C) 2004 Elsevier B.V. All rights reserved.},
	keywords = {B-N, DEPOSITION, ellipsometry, HARD COATINGS, NANOSTRUCTURES, nitrides, SPECTROSCOPY, sputtering, THIN-FILMS, WEAR-RESISTANT COATINGS, X-ray photoelectron},
	isbn = {0169-4332},
	url = {<Go to ISI>://000221680100050},
	author = {Aouadi, S. M. and Wong, K. C. and Mitchell, K. A. R. and Namavar, F. and Tobin, E. and Mihut, D. M. and Rohde, S. L.}
}
@article {999,
	title = {Comparison of a chromic acid and a BTSE final rinse applied to phosphated 2024-T3 aluminum alloy},
	journal = {Surface \& Coatings Technology},
	volume = {187},
	number = {2-3},
	year = {2004},
	note = {ISI Document Delivery No.: 860VHTimes Cited: 10Cited Reference Count: 31},
	month = {Oct},
	pages = {216-224},
	type = {Article},
	abstract = {Dilute chromic acid and the organosilane bis-1,2-(triethoxysilyl)ethane (BTSE) were compared by their abilities to act as post-treatment rinses for samples of 2024-T3 aluminum alloy, which had previously been coated by zinc phosphate. The first approach is conventionally used to improve corrosion protection, but alternatives are needed because of environmental concerns with Cr(VI). Variations in conditions for application of the final rinse, especially through changes in solution concentration, were compared by measuring polarization curves, which provide an indication of corrosion stability. These comparisons were related to coating morphology, which was studied using scanning electron microscopy (SEM), and to studies of chemical composition with X-ray photoelectron spectroscopy (XPS) and energy dispersive X-ray (EDX) spectroscopy. Immersion tests in NaCl solution were applied to post-treated zinc phosphate coatings that had been formed on mirror-polished alloy surfaces. Overall, the post-treatment in 4\% BTSE at 25 degreesC appears to provide a comparable corrosion resistance to that found when the final rinse is done in a conventional CrO3 Solution (concentration 0.5 g/l) at 70 degreesC. At the microstructural level, initial observations were also made for comparing the effects of the post-treatments at protecting alloy matrix areas adjacent to Al-Cu-Mg second-pbase particles. (C) 2004 Elsevier B.V. All rights reserved.},
	keywords = {AL, aluminum alloy, chemical conversion, CHEMISTRY, CONVERSION COATINGS, corrosion, metals, PAINT ADHESION, phosphating, photoelectron spectroscopy, post-treatment, scanning electron microscopy, SPECTROSCOPY},
	isbn = {0257-8972},
	url = {<Go to ISI>://000224371300012},
	author = {Susac, D. and Leung, C. W. and Sun, X. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {866,
	title = {Molecular weight and polydispersity estimation of adsorbing polymer brushes by atomic force microscopy},
	journal = {Langmuir},
	volume = {20},
	number = {8},
	year = {2004},
	note = {ISI Document Delivery No.: 811CPTimes Cited: 23Cited Reference Count: 36},
	month = {Apr},
	pages = {3297-3303},
	type = {Article},
	abstract = {{We have estimated the molecular weight, M-n, and polydispersity, PDI, of densely grafted poly(N-isopropylacrylamide) (PNIPAM) brushes using a novel atomic force microscopy (AFM) approach. When compression of a polymer brush induced adsorption of multiple chains to an AFM tip, the resulting decompression force profile exhibited a maximum attractive force at a separation, L-m, that decayed to zero with increasing tip-sample separation. We have found that the separation L approximates the average contour length, L,, determined by gel permeation chromatography (GPC). The detection of a decaying attractive force at separations larger than L, suggests that chains of above average length sequentially break free from the tip as they are stretched away from the grafting surface. The shape of the decompression profile in this region approximately paralleled the cumulative weight fraction of the grafted chains determined by GPC. The fraction of chains of a given molecular weight determined from a single force curve fit a log-normal distribution, having a standard deviation that provided an estimate of the PDL We have characterized two PNIPAM brushes by this AFM technique as well as by GPC coupled to a multiangle laser light-scattering detector (MALLS). The values obtained by AFM-(1) Mn,(AFM) = (3.8 +/- 0.5) X 104},
	keywords = {ADSORPTION, AFM, CHAIN ELONGATION, ELASTIC PROPERTIES, PHASE, POLY(ACRYLAMIDE), POLY(N-ISOPROPYLACRYLAMIDE), SPECTROSCOPY, SURFACES},
	isbn = {0743-7463},
	url = {<Go to ISI>://000220750300044},
	author = {Goodman, D. and Kizhakkedathu, J. N. and Brooks, D. E.}
}
@article {834,
	title = {Solid-state NMR studies of the fluoride-containing zeolite SSZ-44},
	journal = {Chemistry of Materials},
	volume = {16},
	number = {4},
	year = {2004},
	note = {ISI Document Delivery No.: 774YATimes Cited: 12Cited Reference Count: 21},
	month = {Feb},
	pages = {600-603},
	type = {Article},
	abstract = {Magic-angle spinning NMR has been used to probe the local structure of as-made zeolite SFF containing occluded fluoride and NN-diethyl-2,6-dimethylpiperidinium. The Si-F bond distance has been measured using two methods: variable contact time cross polarization studies (1.74 Angstrom) and spinning sideband intensity fitting at relatively slow spinning speeds (1.79 Angstrom). Both measurements yield results that are significantly shorter than the internuclear Si-F distance as measured by single-crystal X-ray diffraction (similar to1.9 Angstrom), which is based on the average positions of the atoms due to disorder and hence does not reflect the true bond distance.},
	keywords = {5-COORDINATE SILICON, COMPLEX, IFR, IONS, LOCATION, MEDIA, MOLECULAR-SIEVES, SPECTROSCOPY, STF, TEMPLATE},
	isbn = {0897-4756},
	url = {<Go to ISI>://000189012900008},
	author = {Darton, R. J. and Brouwer, D. H. and Fyfe, C. A. and Villaescusa, L. A. and Morris, R. E.}
}
@article {738,
	title = {Direct determination of polycyclic aromatic hydrocarbons in solid matrices using laser desorption/laser photoionization ion trap mass spectrometry},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {14},
	number = {6},
	year = {2003},
	note = {ISI Document Delivery No.: 684BJTimes Cited: 8Cited Reference Count: 48},
	month = {Jun},
	pages = {562-570},
	type = {Article},
	abstract = {The development and characterization of a new instrument for solid sampling which couples IR laser desorption followed by UV laser photo-ionization and analysis using an ion trap mass spectrometer has been investigated. For calibration, a new type of solid sample preparation involving activated charcoal as the solid substrate was used. This solid sample provided a steady signal for several thousand laser shots, which allowed optimization of the experimental procedure. It was found that both the IR and UV intensity and the delay between them play an important role in both the magnitude and type of signals observed. A method of gas phase accumulation with multiple laser shots was examined. Finally, this technique was demonstrated to be effective in providing direct qualitative information. for N.I.S.T. SRM 1944 river sediment sample with no sample pre-treatment. (J Am Soc Mass Spectrom 2003,14,562-570) (C) 2003 American Society for Mass Spectrometry.},
	keywords = {CONTAMINATED SOILS, ENVIRONMENT, FLUORESCENCE, GAS-CHROMATOGRAPHY, IONIZATION DETECTION, MULTIPHOTON IONIZATION, ORGANIC-SURFACE ANALYSIS, SIMULATION, SPECTROSCOPY, THERMAL-DESORPTION},
	isbn = {1044-0305},
	url = {<Go to ISI>://000183185300002},
	author = {Specht, A. A. and Blades, M. W.}
}
@article {690,
	title = {New vibrational assignments in the (A)over-tilde(1) A(u)-(X)over-tilde (1)Sigma(+)(g) electronic transition of acetylene, C2H2: the nu({\textquoteright})(1) frequency},
	journal = {Molecular Physics},
	volume = {101},
	number = {4-5},
	year = {2003},
	note = {ISI Document Delivery No.: 657RRTimes Cited: 9Cited Reference Count: 27},
	pages = {663-673},
	type = {Article},
	abstract = {New laser-induced fluorescence spectra of supersonic jet cooled acetylene (C2H2) in the wavelength region 230-205 nm have led to an improved understanding of the vibrational structure of the (A) over tilde (1)A(u) state. Among the new bands observed are two weak perturbed bands at 46008 cm(-1) and 46116 cm(-1). Rotational analyses of these bands, together with the corresponding {\textquoteright}hot{\textquoteright} bands arising from the ground state v(4) fundamental, have shown that the upper states have asymmetric top K structure that is unaffected by a axis Coriolis coupling; this means that they do not involve overtones of the low frequency bending vibrations and therefore must be combinations of a(g) vibrational normal modes. From their positions in the manifold, their vibrational assignments can only be 2(0)(2)3(0)(1) and 1(0)(1)3(0)(1). These assignments lead to values of x(22){\textquoteright}, x(13){\textquoteright}, and a revised value for the symmetric CH stretching frequency, v(1){\textquoteright} = 2880.5 cm(-1); this revised value is 160 cm(-1) lower than the previously accepted value, but consistent with new ab initio calculations that we performed at the EOM-CCSD level using a TZ2P ( triple-zeta plus double polarization) basis set.},
	keywords = {BANDS, MODES, PARTIAL DEPERTURBATION, ROTATION CONSTANTS, SPECTROSCOPY, SPECTRUM, STATE, WAVELENGTH, X BAND SYSTEM},
	isbn = {0026-8976},
	url = {<Go to ISI>://000181680600017},
	author = {Merer, A. J. and Yamakita, N. and Tsuchiya, S. and Stanton, J. F. and Duan, Z. C. and Field, R. W.}
}
@article {740,
	title = {The permanent electric dipole moments of the (B)over-tilde(2)Sigma(+) and (X)over-tilde(2)Sigma(+) states of lanthanum imide, LaNH},
	journal = {Journal of Chemical Physics},
	volume = {118},
	number = {3},
	year = {2003},
	note = {ISI Document Delivery No.: 634ABTimes Cited: 1Cited Reference Count: 14},
	month = {Jan},
	pages = {1266-1271},
	type = {Article},
	abstract = {The optical Stark effect has been measured for the (B) over tilde (2)Sigma(+) - (X) over tilde (2)Sigma(+), 3(0)(1), and 2(0)(1)(P{\textquoteright}=3/2) bands of lanthanum imide, LaNH, prepared in a supersonic molecular beam. The permanent electric dipole moment, mu, for the (X) over tilde (2)Sigma(+) state was determined to be 2.53+/-0.06 D from measurements of the second-order Stark shifts in the (B) over tilde (2)Sigma(+)- (X) over tilde (2)Sigma(+), 3(0)(1) band. (nu(3) is the La-N stretching vibration, of symmetry sigma(+).) The dipole moment in the (B) over tilde (2)Sigma(+) state is too small to be determined from the Stark shifts in this band, but could be determined from the first-order Stark splittings in the P{\textquoteright}=3/2 component of the (B) over tilde (2)Sigma(+), 2(1) bending fundamental (of upper state pi symmetry); it was found to be 0.3+/-0.2 D. A comparison is made with LaO and other isovalent molecules involving Group IIIA atoms. (C) 2003 American Institute of Physics.},
	keywords = {LAO, LASER, RESOLUTION MOLECULAR-BEAM, SPECTROSCOPY, YTTRIUM IMIDE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000180316700032},
	author = {Steimle, T. C. and Bousquet, R. R. and Merer, A. J. and Rixon, S. J.}
}
@article {630,
	title = {The Renner-Teller effect and Sears resonances in the ground state of the GeCH and GeCD free radicals},
	journal = {Journal of Chemical Physics},
	volume = {119},
	number = {19},
	year = {2003},
	note = {ISI Document Delivery No.: 738EFTimes Cited: 8Cited Reference Count: 15},
	month = {Nov},
	pages = {10115-10124},
	type = {Article},
	abstract = {The vibrational energy levels of the jet-cooled GeCH and GeCD radicals have been studied by a combination of laser-induced fluorescence and wavelength-resolved emission techniques. The radicals were produced in a pulsed electric discharge free jet expansion using methyltrichlorogermane and tetramethylgermane-d(12) precursors. A re-examination of the weaker hot bands in the LIF spectrum has provided a more complete vibrational analysis of the upper state energy levels. The single vibronic level emission spectra obtained by pumping several bands of each isotopomer were analyzed to provide information on the low-lying ground state vibronic energy levels up to 3000 cm(-1) above the zero-point level. Strong interactions occur in these molecules between vibronic levels with the same value of P, but differing by one unit of v(2); such interactions were first described for NCS by Northrup and Sears [Mol. Phys. 71, 45 (1990)] and are conveniently called "Sears resonances." The spectra of GeCH were further complicated by Fermi resonances between the bending and Ge-C stretching levels. Despite these difficulties, it proved possible to analyze the data using a standard Renner-Teller model with the addition of Sears resonance coupling terms. The validity of the fitted parameters was tested using the isotope relations. The Sears resonance parameters for GeCH are much larger than those of NCS, a result of the much stronger vibronic coupling in the germanium methylidynes. (C) 2003 American Institute of Physics.},
	keywords = {ELECTRONIC-SPECTRUM, GERMANIUM METHYLIDYNE, ORBITAL ANGULAR-MOMENTUM, SILICON METHYLIDYNE SICH, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000186273200016},
	author = {He, S. G. and Li, H. Y. and Smith, T. C. and Clouthier, D. J. and Merer, A. J.}
}
@article {723,
	title = {Resonance enhanced multiphoton dissociation of polycyclic aromatic hydrocarbons cations in an RF ion trap},
	journal = {Chemical Physics Letters},
	volume = {373},
	number = {3-4},
	year = {2003},
	note = {ISI Document Delivery No.: 681BGTimes Cited: 7Cited Reference Count: 35},
	month = {May},
	pages = {292-298},
	type = {Article},
	abstract = {We present a novel method for recording the absorption spectra of cations of non-volatile molecules using resonance enhanced multiphoton dissociation of trapped ions. Ions are produced through a 2-1aser desorption/ionization process in an RF ion trap mass-spectrometer. A third tunable visible laser induces fragmentation of the trapped ions with a yield dependent on the absorption cross-sections of the ions. Using this method we have recorded the visible absorption spectrum of two PAH isomers, phenanthrene and anthracene. (C) 2003 Elsevier Science B.V. All rights reserved.},
	keywords = {ENERGETICS, fragmentation, GAS-PHASE, IONIZATION, IR EMISSION, MASS-SPECTROMETRY, PAHs, PHOTODISSOCIATION, RADICAL CATIONS, SPECTROSCOPY},
	isbn = {0009-2614},
	url = {<Go to ISI>://000183016300010},
	author = {Rolland, D. and Specht, A. A. and Blades, M. W. and Hepburn, J. W.}
}
@article {745,
	title = {Side-on bridging coordination of N-2: Spectroscopic characterization of the planar Zr2N2 core and theoretical investigation of its butterfly distortion},
	journal = {Chemistry-a European Journal},
	volume = {9},
	number = {2},
	year = {2003},
	note = {ISI Document Delivery No.: 638VDTimes Cited: 14Cited Reference Count: 37},
	month = {Jan},
	pages = {520-530},
	type = {Article},
	abstract = {The vibrational and electronic structure of the side-on N-2-bridged Zr complex [{(P2N2)Zr}(2)(u-n(2):n(2)-N-2)] (P2N2=PhP(CH2SiMe2NSiMe2CH2)(2)PPh) were analyzed. The vibrational characterization of the planar Zr2N2 core was based on resonance Raman and infrared spectroscopy. In the Raman spectrum, the N-N stretching band is found at 775 cm(-1) with an isotope shift of 22 cm(-1). Due to its appearance in many overtones and combination modes, the metal-metal stretch is assigned to the peak at 295 cm(-1). The two ungerade modes of the Zr2N2 core were identified in the infrared spectrum. Based on these four vibrations of the Zr2N2 unit, a quantum chemical assisted normal coordinate analysis (OCA-NCA) was performed. The force constants for the N-N and Zr-N bonds were calculated to be 1.53 and 2.58 mdyn Angstrom(-1), respectively. The butterfly distortion of the Zr2N2 unit obtained in DFT geometry optimizations of planar side-on N-2-bridged Zr complexes was analyzed in more detail. It was found that on bending of the Zr2N2 core, the lone pairs of the axial amide ligands are rotated by 90degrees. The bent Zr2N2 unit is 11 kcal mol(-1) lower in energy than the planar core due to a more uniform distribution of electron density between the metal atoms and NZ and delocalization of electron density from the amide ligands to the Zr2N2 unit. The spectroscopic implications of this distortion are analyzed.},
	keywords = {<P2N2>ZR(MU-ETA(2)-N-2)ZR<P2N2>, coordination modes, CRYSTAL-STRUCTURE, DIHYDROGEN, DINITROGEN COMPLEX, DINITROGEN COMPLEXES, END-ON, EXCHANGE, METAL, MOLECULAR CALCULATIONS, NITROGEN, POTENTIALS, REDUCTION, SPECTROSCOPY, vibrational, ZIRCONIUM},
	isbn = {0947-6539},
	url = {<Go to ISI>://000180592000018},
	author = {Studt, F. and Morello, L. and Lehnert, N. and Fryzuk,Michael D. and Tuczek, F.}
}
@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 {410,
	title = {The electronic spectrum of NiCN in the visible region},
	journal = {Journal of Molecular Spectroscopy},
	volume = {215},
	number = {1},
	year = {2002},
	note = {ISI Document Delivery No.: 601LETimes Cited: 18Cited Reference Count: 74},
	month = {Sep},
	pages = {106-127},
	type = {Article},
	abstract = {The electronic spectrum of NiCN in the 500-630 nm region has been observed by laser-induced fluorescence, following the reaction of laser-ablated nickel atoms with cyanogen under free jet expansion conditions. Seven electronic states hake been identified. Three of these, (X) over tilde (1) (2)Delta(5/2), (X) over tilde (2) (2)Delta(3/2), and (W) over tilde (2)(1)Pi(3/2), are derived from the electron configuration Ni+ (3d(8) 4s) CN, and the other four, (A) over tilde (2) Delta(5/2), (B) over tilde (2)Pi(3/2), (C) over tilde (2)Phi(7/2) and (D) over tilde (2)Phi(5/2), are derived from the configuration Ni+ (3d(8) 4s) CN. Rotational analysis of bands of (NiCN)-N-14 and (NiCN)-N-15 at high resolution has given the bond lengths in the (X) over tilde (2)(1)Delta(5/2) ground state as r(0) (Ni-C) = 1.8292 +/- 0.0028 Angstrom; r(0) (C-N) = 1.1591 +/- 0.0029 Angstrom. The orbital angular momentum splits the bending fundamental of the (X) over tilde (2)(1)Delta(5/2) state into two vibronic components, which lie at 243.640 cm(-1) ((2)Pi(3/2)) and 244.964 cm(-1) ((2)Phi(7/2)). Exceptionally strong Fermi resonance occurs in the ground state between the Ni-C stretching vibration, nu(3), and the overtone of the bending vibration. Sixty vibrational levels of the ground state with /l/ = 0 and l have been assigned, They could tie fitted by least squares to a simple matrix representation of the Fermi resonance that ignores the orbital angular momentum the interaction matrix element, as a fraction of the bending frequency, turns out to be larger than that in the "prototype" molecule, CO2. The two low-lying excited electronic states, (X) over tilde (2)Delta(3/2) at 830 cm(-1) and (W) over tilde (2)(1)Pi(3/2) at 2238 cm(-1), have very similar properties to the ground state. The energies of the excited states in the visible region bear a remarkable resemblance to those found in NiH (S, A. Kadavathu et al., 1991, J. Mol. Spectrosc. 147, 448-470). Again, the effects of Fermi resonance in them are large but those of vibronic coupling are surprisingly small. The most significant vibronic coupling occurs between the (A) over tilde (2)Delta(5/2) and (B) over tilde (2)Pi(3/2) states, which are separated by 79 cm(-1), an interval which is less than half the frequency of the bending vibration that couples them large numbers of vibronically induced bands appear in the excitation and dispersed emission spectra, but the splitting between (tie vibronic components of the bending fundamental of the (A) over tilde (2)Delta(5/2) state is only 6.988 cm(-1). Rotational perturbations are widespread in the (A) over tilde (2)Delta(5/2) state, particularly in the levels of the nu(3) (Ni-C stretching) progression, Vibrational assignments have been made on the basis of the Ni-58-Ni-60 isotope shifts at high resolution and the Franck-Condon patterns in dispersed emission spectra, Various weak unassigned bands, both in the excitation and the dispersed emission spectra, give evidence for the existence of at least three more excited electronic states which it has not been possible to characterize in detail. (C) 2002 Elsevier Science (USA)},
	keywords = {ANION PHOTOELECTRON-SPECTROSCOPY, EXCITED-STATES, FOURIER-TRANSFORM SPECTROSCOPY, LASER-INDUCED FLUORESCENCE, LITHIUM ISOCYANIDE, LOW-LYING STATES, MG-BEARING, MICROWAVE, MOLECULE, POTENTIAL-ENERGY SURFACE, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://000178446800011},
	author = {Kingston, C. T. and Merer, A. J. and Varberg, T. D.}
}
@article {383,
	title = {Investigation of slow molecular motions and chemical exchange in the high loaded form of p-xylene in ZSM-5 by two-dimensional C-13 solid-state NMR exchange experiments},
	journal = {Journal of Physical Chemistry B},
	volume = {106},
	number = {9},
	year = {2002},
	note = {ISI Document Delivery No.: 531ENTimes Cited: 6Cited Reference Count: 37},
	month = {Mar},
	pages = {2261-2268},
	type = {Article},
	abstract = {The slow molecular motions and exchange processes in the high loaded form of p-xylene in zeolite ZSM-5 have been investigated by a variety of solid-state NMR techniques. The C-13 CP MAS NMR spectra of [13C, CH3] p-xylene show four resonances in the slow exchange limit, reflecting the four inequivalent methyl positions in the two organic molecules in the asymmetric unit. From the known assignment of the silicon resonances in the MAS NMR spectrum, the four carbon signals were assigned from the cross-correlations in a H-1/C-13/ Si-29 2D CP TEDOR experiment. Using this information, the chemical exchange processes between the methyls was invesitgated by a series of 2D CP NOESY experiments with different mixing times at different temperatures. Two types of processes were identified: intramolecular exchanges with activation energies of 65 +/- 2 kJ/m for the molecule in the zigzag channel and 56 +/-13 kJ/m for the molecule in the straight channel (the substantial error in the latter value reflecting the very limited temperature range over which measurements can be made). There is also intermolecular exchange between the two molecules with a much higher energy barrier. Possible mechanisms for the exchanges and the implications of slow motional processes for the use of solid-state NMR for the determination of sorbate/frame work structures are discussed.},
	keywords = {DOUBLE-RESONANCE NMR, NA-A ZEOLITE, SPECTROSCOPY, XENON DYNAMICS},
	isbn = {1520-6106},
	url = {<Go to ISI>://000174403200022},
	author = {Fyfe, C. A. and Diaz, A. C.}
}
@article {511,
	title = {Rotational analysis of the (A)over-tilde(2)A(1)-(X)over-tilde(2)A(1) band system of yttrium dicarbide,YC2},
	journal = {Journal of Molecular Spectroscopy},
	volume = {215},
	number = {1},
	year = {2002},
	note = {ISI Document Delivery No.: 601LETimes Cited: 5Cited Reference Count: 40},
	month = {Sep},
	pages = {10-28},
	type = {Article},
	abstract = {{The 000-000 and 3(0)(1) bands of the 775-nm electronic transition of YC2 (A(2)A(1) <{\textendash}X-2 A(1)) have been studied at high resolution, using the laser-induced fluorescence from a supersonic jet expansion. Three types of experiment have been carried out. First, the complete rotational and hyperfine structures of the two bands were recorded. To Measure the small asymmetry splittings in the K = 2 levels of the X(2)A(1), state, portions of the b-type 3(0)(1) and were then recorded in the presence of a weak static electric field. Finally, a number of pure rotational transitions between the K = 0 levels of the ground state were recorded by pump/probe microwave optical double resonance. A few small rotational perturbations occur in the upper electronic state but omitting the perturbed lines, the combined data sets could be modeled using an effective Hamiltonian operator appropriate for the rotation, electron spin, and hyperfine structure of a rigid asymmetric top molecule, The molecule is confirmed as being "T-shaped." where the Y atom is bonded to the side of a C-2 group: the rotational Constants determined are for the A(2)A(1), 3(1) level},
	keywords = {ACTIVATION, C-H BOND, DOUBLE-RESONANCE, ELECTRONIC-STRUCTURE, HYPERFINE-STRUCTURE, MICROWAVE, MONOSULFIDE, SPECTROSCOPY, SPIN-ROTATION, TRANSITION-METAL ATOMS, YC2},
	isbn = {0022-2852},
	url = {<Go to ISI>://000178446800002},
	author = {Steimle, T. C. and Bousquet, R. R. and Namiki, K. C. and Merer, A. J.}
}
@article {514,
	title = {Simultaneous selective detection of multiple quantum spectra},
	journal = {Journal of Magnetic Resonance},
	volume = {155},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 560GETimes Cited: 8Cited Reference Count: 11},
	month = {Apr},
	pages = {251-256},
	type = {Article},
	abstract = {A three-dimensional multiple-quantum NMR experiment that produces individual spectra of all quantum orders is described. The separation of different quantum orders is accomplished via Fourier transformation with respect to the phase of the first two pulses of a generic three-pulse multiple-quantum sequence. This dramatically reduces the time required to obtain several selectively detected spectra and enhances the sensitivity and digital resolution from that obtained using the original two-dimensional technique. The experiment is demonstrated on the protons of para-chlorotoluene dissolved in the nematic liquid crystal Merck ZLI-1132. (C) 2002 Elsevier Science (USA).},
	keywords = {liquid crystal, LIQUID-CRYSTAL SOLVENTS, MQNMR, multiple, nematic, NMR, orientational order, quantum coherence, SPECTROSCOPY},
	isbn = {1090-7807},
	url = {<Go to ISI>://000176073700006},
	author = {Syvitski, R. T. and Burlinson, N. and Burnell, E. E. and Jeener, J.}
}
@article {5046,
	title = {Aggregation studies of benzoporphyrin derivative},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {79},
	number = {5-6},
	year = {2001},
	note = {ISI Document Delivery No.: 456EVTimes Cited: 11Cited Reference Count: 33},
	month = {May},
	pages = {1068-1074},
	type = {Article},
	abstract = {The photophysical properties of a ring B benzoporphyrin derivative 1,3-diene dimethylester were investigated in solution (water-DMSO mixtures). At low proportions of water in DMSO, the diester obeys Beer{\textquoteright}s law at all pH values and ionic strengths investigated. For solvent systems containing more than 30\% water, the extent of deviation from Beer{\textquoteright}s law as a function of porphyrin concentration is attributed to formation of porphyrin dimers. Dimerization equilibrium constants (Kd) have been determined in different percentage of solvent mixtures, using absorption and fluorescence spectroscopies, and were found to exhibit a linear correlation between log (Kd) and the inverse of the dielectric constant (log (Kd) = 24.6 - 1060.4 x 1/epsilon (mix)). This equation permits the calculation of Kd in mixtures of water-DMSO.},
	keywords = {AGGREGATION, benzoporphyrin, BPD, DERIVATIVE, DIMERIZATION, FLUORESCENCE, PHOTODYNAMIC THERAPY, PHOTOSENSITIZERS, porphyrins, SPECTROSCOPY, therapy},
	isbn = {0008-4042},
	url = {<Go to ISI>://000170070900079},
	author = {Delmarre, D. and Hioka, N. and Boch, R. and Sternberg, E. and Dolphin, D.}
}
@article {5137,
	title = {Analyte ionization in the furnace atomization plasma excitation spectrometry source - spatial and temporal observations},
	journal = {Journal of Analytical Atomic Spectrometry},
	volume = {16},
	number = {3},
	year = {2001},
	note = {ISI Document Delivery No.: 405MHTimes Cited: 7Cited Reference Count: 34},
	pages = {256-262},
	type = {Article},
	abstract = {Spatially resolved atomic and ionic emission has been measured in a FAPES source at radiofrequency (rf) powers ranging between 10 and 100w. The degree of ionization was spatially dependent, with maxima adjacent to the centre electrode and graphite cuvette wall. Temporally resolved atomic and ionic emission have also been measured in a newly designed FAPES source, and the temporal ionization behaviour of Mg, Cd, Fe, Zn and Cr was derived from these measurements.},
	keywords = {EMISSION-SPECTROMETRY, FAPES, FIGURES, GRAPHITE-FURNACE, LEAD, MERIT, silver, SPECTROSCOPY},
	isbn = {0267-9477},
	url = {<Go to ISI>://000167163200003},
	author = {Lu, S. Y. and LeBlanc, C. W. and Blades, M. W.}
}
@article {5103,
	title = {Anomalous vibrational dependence of the rotational and hyperfine parameters in the B-4 Pi-X-4 Sigma(-) transition of NbO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {207},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 435ZYTimes Cited: 3Cited Reference Count: 19},
	month = {May},
	pages = {104-112},
	type = {Article},
	abstract = {The laser excitation spectrum of jet-cooled NbO in the region 16 000-18 000 cm(-1) has been recorded at high resolution, giving rotational and hyperfine constants for the levels v = 0-3 of the B(4)Pi state and v = 1 of the X(4)Sigma (-) state; zero gaps have also been measured at low resolution for some weaker bands involving higher vibrational levels. Taken together with the laser data for the B-X (0,0) band from Adam et al. (J. Chem. Phys. 94, 6240-6262 (1994)) and the Fourier transform emission data for the doublet manifold from Launila et al. (J. Mol. Spectrosc. 186, 131-143 (1997)), the new data give a very complete picture of the vibrational energy level pattern in this region. Strong irregularities in the vibrational dependences of the B(4)Pi rotational and hyperfine constants can be interpreted in terms of spin-orbit interaction between the B(4)Pi state and the f(2)Pi, c(2)phi, and d(2)Delta states. The interaction is strong enough that all three doublet states can be seen in absorption from the X(4)Sigma (-) ground state, adding to the complexity of the spectrum. The hitherto unknown sigma delta sigma* (4)Delta state is estimated to lie near 17 500 cm(-1), from the change of sign in the spin-rotation parameter gamma of the B(4)Pi state between v = 2 and 3. (C) 2001 Academic Press.},
	keywords = {SPECTRA, SPECTROSCOPY, STATE, SYSTEM},
	isbn = {0022-2852},
	url = {<Go to ISI>://000168913100016},
	author = {Kingston, C. T. and Liao, C. K. D. and Merer, A. J. and Tang, S. J.}
}
@article {5190,
	title = {Ion fragmentation in an electrospray ionization mass spectrometer interface with different gases},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {15},
	number = {4},
	year = {2001},
	note = {ISI Document Delivery No.: 405PTTimes Cited: 12Cited Reference Count: 43},
	pages = {249-257},
	type = {Article},
	abstract = {Nitrogen, argon, and krypton are used as curtain gases in an electrospray ionization mass spectrometer in an attempt to study the effect of these gases on the extent of ion fragmentation between the orifice and the skimmer of the interface region. A previously published collision model predicts that the degree of ion fragmentation increases with increasing mass of the curtain gas. However, the fragmentation yields are found to be the opposite to that expected. It is believed that the reversed trend with argon and krypton is caused by condensation of the gases within the free jet expansion between the orifice and the skimmer. A condensation parameter can be used to predict the degree of clustering of gases within a free jet expansion. When the condensation parameter is minimized, the predicted trend of fragmentation with mass is observed. Copyright (C) 2001 John Wiley \& Sons, Ltd.},
	keywords = {CONDENSATION, FREE-JET EXPANSIONS, INDUCED DISSOCIATION, LIQUID-HELIUM CLUSTERS, MYOGLOBIN, PERFORMANCE, PROTEIN IDENTIFICATION, SPECTROSCOPY, TECHNOLOGY, TEMPERATURE},
	isbn = {0951-4198},
	url = {<Go to ISI>://000167168800002},
	author = {Schneider, B. S. and Douglas, D. J. and Chan, D. D. Y.}
}
@article {5063,
	title = {Pure rotational spectra, structures, and hyperfine constants of OC-AuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 20Cited Reference Count: 54},
	month = {Nov},
	pages = {6123-6131},
	type = {Article},
	abstract = {Rotational spectra of OC-AuX (X = F, Cl, Br) have been measured in the frequency range 5-21 GHz, using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating. Au metal with a Nd:YAG laser and allowing the vapor to react with CO plus a halide precursor contained in the Ar backing gas of the jets. For OC-AuCl and OC-AuBr these are I the first high-resolution spectroscopic measurements; for OC-AuF these are the first observations of any kind. Ail three molecules are linear. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been precisely evaluated. The geometries determined for all three molecules show CO bond lengths close to that of free CO, plus relatively long Au-C bonds. These results are corroborated by ab initio calculations, which have also produced Mulliken populations showing significant sigma -donation from CO to Au, plus some pi -back-donation from An to CO. There are major changes in the Au, Cl, and Br nuclear quadrupole coupling constants when CO bonds to AuX, consistent with the formation of strong Au-C bonds. The structural properties of OC-AuF are somewhat different from those of OC-AuCl and OC-AuBr.},
	keywords = {AUCL, CARBONYL, COMPLEXES, CU(CO)CL, FIELD, GAUSSIAN-BASIS SETS, GOLD, MICROWAVE-SPECTRA, MOLECULAR CALCULATIONS, SPECTROSCOPY},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400007},
	author = {Evans, C. J. and Reynard, L. M. and Gerry, M. C. L.}
}
@article {5195,
	title = {PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals},
	journal = {International Journal of Quantum Chemistry},
	volume = {81},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 380EFTimes Cited: 14Cited Reference Count: 50},
	month = {Jan},
	pages = {34-52},
	type = {Article},
	abstract = {A total of 181 vertical ionization potentials (VIPs) of 41 molecules were calculated by density functional theory (DFT) employing the Perdew-Wang 1986 (PW86) exchange and Perdew-Wang 1991 (PW91) correlation functionals and using the aug-cc-pV5Z basis and experimental ground-state geometries. The overall average absolute deviation (AAD) from experiment was found to be 0.55 eV and only 0.31 eV for linear molecules but 0.86 eV for nonplanar molecules. A number of VIPs were in error by over 2 eV. In particular, DFT performed most poorly when ionization was from an orbital with highly varying density gradients (which arise from the orbital{\textquoteright}s shape or compactness or through its density being distributed over a number of atoms). Indications are that many or all present-day functionals suffer from the same failings. (C) 2001 John Wiley \& Sons, Inc.},
	keywords = {ACCURATE, AROMATIC MOLECULES, CORRELATED MOLECULAR CALCULATIONS, DFT, EXCHANGE-ENERGY, functionals, GAUSSIAN-BASIS SETS, HE(II) PHOTOELECTRON-SPECTRA, ionization potential, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, PW86, PW91, SPECTROSCOPY, WAVE-FUNCTIONS},
	isbn = {0020-7608},
	url = {<Go to ISI>://000165685400007},
	author = {Shapley, W. A. and Chong, D. P.}
}
@article {5079,
	title = {Solid-state NMR detection, characterization, and quantification of the multiple aluminum environments in US-Y catalysts by Al-27 MAS and MQMAS experiments at very high field},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {22},
	year = {2001},
	note = {ISI Document Delivery No.: 438ETTimes Cited: 47Cited Reference Count: 25},
	month = {Jun},
	pages = {5285-5291},
	type = {Article},
	abstract = {The detection of all of the aluminum present in steamed zeolite H-Y catalysts by Al-27 MAS NMR at 14.4 T (600 MHz for H-1) end 18.8T (800 MHz for H-1) is reported. Further, it is shown that it is possible Al MAS and MQMAS NMR measurements to clearly identify four separate aluminum environments which are characteristic of these materials and to unambiguously assign their coordinations. Average chemical shift and quadrupolar coupling parameters are used to accurately simulate the Al-27 MAS NMR spectra at 9.4 T (400 MHz for H-1), 14.4 T (600 MHz for H-1) and 18.8 T (800 MHz for H-1) in terms of these four aluminum environments. In addition, these:average chemical shift and quadrupolar coupling parameters are used to calculate peak positions in the Al-27 MQMAS isotropic dimension that are in good agreement with the experimental data acquired at 9.4 and 18.8 T.},
	keywords = {ACID SITES, ANGLE-SPINNING NMR, QUADRUPOLAR NUCLEI, SPECTROSCOPY, zeolites},
	isbn = {0002-7863},
	url = {<Go to ISI>://000169041300015},
	author = {Fyfe, C. A. and Bretherton, J. L. and Lam, L. Y.}
}
@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 {4732,
	title = {Colloid-catalysed arene hydrogenation in aqueous/supercritical fluid biphasic media},
	journal = {Chemical Communications},
	number = {11},
	year = {2000},
	note = {ISI Document Delivery No.: 316JJTimes Cited: 59Cited Reference Count: 24},
	pages = {941-942},
	type = {Article},
	abstract = {Hydrogenation of arenes, including the lignin model compound 2-methoxy-4-propylphenol, has been effected using a Rh colloid in biphasic aqueous/supercritical ethane reaction media; this is the first successful example of an unsupported colloid-catalysed hydrogenation of a substrate in a supercritical fluid; the same reaction does not proceed in aqueous/supercritical carbon dioxide or ionic liquid/supercritical fluid media.},
	keywords = {CO2, micelles, MILD, model compounds, PRESSURES, rhodium, SOLUBLE METAL-COMPLEXES, SPECTROSCOPY, SUPERCRITICAL CARBON-DIOXIDE, SYSTEMS},
	isbn = {1359-7345},
	url = {<Go to ISI>://000087163600026},
	author = {Bonilla, R. J. and James, Brian R. and Jessop, P. G.}
}
@article {4831,
	title = {Computational study of vertical ionization potentials using density functional theory and Green{\textquoteright}s function methods},
	journal = {Journal of the Chinese Chemical Society},
	volume = {47},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 295BRTimes Cited: 6Cited Reference Count: 44},
	month = {Feb},
	pages = {141-147},
	type = {Article},
	abstract = {Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green{\textquoteright}s function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green{\textquoteright}s function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AM1 optimization) is only slightly larger.},
	keywords = {ALGORITHM, APPROXIMATION, density functional theory, ENERGIES, Green{\textquoteright}s function, MOLECULES, PHOTOELECTRON-SPECTRA, POTENTIALS, SPECTROSCOPY, vertical ionization},
	isbn = {0009-4536},
	url = {<Go to ISI>://000085946500016},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {4934,
	title = {The electronic spectrum of germanium methylidyne (GeCH), the prototypical organogermanium compound},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {19},
	year = {2000},
	note = {ISI Document Delivery No.: 309QCTimes Cited: 11Cited Reference Count: 30},
	month = {May},
	pages = {8417-8425},
	type = {Article},
	abstract = {The (A) over tilde (2)Sigma(+)-(X) over tilde (2)Pi(i) electronic transition of jet-cooled germanium methylidyne has been recorded in the 730-555 nm region by laser-induced fluorescence techniques. The radical was produced in a pulsed electric discharge using tetramethylgermane as the precursor. The band system consists of perpendicular and vibronically induced parallel bands with upper state frequencies of nu(2){\textquoteright}=638/497 cm(-1) and nu(3){\textquoteright}=990/952 cm(-1) for GeCH/GeCD. The (2)Sigma(+)-(2)Pi(3/2) components of the 0(0)(0) bands of GeCH and GeCD and the 2(0)(1) band of GeCH have been recorded with sufficient resolution to assign the transitions of the Ge-70, Ge-72, Ge-74, and Ge-76 isotopomers. The rotational constants of the various hydrogen and germanium isotopomers were used to derive the following molecular structures: r(0)"(Ge-C)=1.775 79(21) Angstrom, r(0)"(C-H)=1.0673(12) Angstrom, r(0){\textquoteright}(Ge- C)=1.673 66(8) Angstrom, and r(0){\textquoteright}(C-H)=1.0589(5) Angstrom. The ground state germanium-carbon bond length is typical for a Ge=C double bond, but in the excited state it corresponds to a triple bond. This is a consequence of promotion of an electron from a nonbonding sigma orbital to a pi bonding orbital to form the ...sigma(1)pi(4)((2)Sigma(+)) excited state. In this study we provide the first experimental value for the length of the germanium-carbon triple bond. (C) 2000 American Institute of Physics. [S0021-9606(00)01619-6].},
	keywords = {MOLECULAR-STRUCTURE, PARAMETERS, SPECTROSCOPY, SYSTEM},
	isbn = {0021-9606},
	url = {<Go to ISI>://000086778300024},
	author = {Smith, T. C. and Li, H. Y. and Clouthier, D. J. and Kingston, C. T. and Merer, A. J.}
}
@article {4971,
	title = {Hyperfine structure in the rotational spectrum of GaF: A comparison of experimental and calculated spin-rotation and electric field gradient tensors},
	journal = {Journal of Molecular Spectroscopy},
	volume = {204},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 380JBTimes Cited: 18Cited Reference Count: 74},
	month = {Dec},
	pages = {184-194},
	type = {Article},
	abstract = {{The high-resolution pure rotational spectrum of Gal; has been measured using a Balle-Flygare-type Fourier transform spectrometer. improved nuclear quadrupolar coupling constants and rotational constants have been obtained along with the first reported fluorine spin-rotation constant for gallium fluoride, C-I ((GaF)-Ga-69-F-19},
	keywords = {ab initio calculations, CHEMICAL-SHIFTS, CONSTANTS, electric field gradient tensors, FINITE BASIS-SET, gallium fluoride, group-13 fluorides, HARTREE-FOCK CALCULATIONS, hyperfine structure, LASER-ABLATION, MICROWAVE-SPECTRUM, MILLIMETER, MOLECULES, MONOFLUORIDE, NMR, nuclear magnetic shielding tensors, quadrupolar coupling, QUADRUPOLE COUPLING-CONSTANTS, rotational spectroscopy, SPECTROSCOPY, spin-rotation constants},
	isbn = {0022-2852},
	url = {<Go to ISI>://000165697100003},
	author = {Wasylishen, R. E. and Bryce, D. L. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4866,
	title = {The hyperfine structures of ScCl and ScF},
	journal = {Journal of Molecular Spectroscopy},
	volume = {199},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 278NYTimes Cited: 20Cited Reference Count: 48},
	month = {Feb},
	pages = {275-283},
	type = {Article},
	abstract = {The Fourier transform microwave spectra of gaseous ScF and ScCl have been measured in their (1)Sigma(+) ground electronic states. Transitions have been observed for ScF (J = 1-0) and for both (SCCl)-Cl-35 and (SCCl)-Cl-37 (J = 1-0 and J = 2-1) in the ground vibrational state, and for (SCCl)-Cl-35 (J = 1-0 and J = 2-1) in the first excited vibrational state. The nuclear quadrupole coupling constants of Sc and of both isotopes of Cl, the spin-rotation constants for all the nuclei and the nuclear spin-nuclear spin constants for both molecules, have been determined. From these hyperfine constants, the electronic structures of ScF and ScCl have been investigated and comparisons have been made to similar molecules. ScCl has been found to be highly ionic. For (ScCl)-Cl-35, the equilibrium bond length has been reevaluated and the vibration frequency and dissociation energy have been estimated. A simple approach to account for the Sc quadrupole coupling constants has been shown to be flawed. (C) 2000 Academic Press.},
	keywords = {DIPOLE-MOMENTS, ELECTRONIC-STRUCTURE, GAUSSIAN-BASIS SETS, LASER-ABLATION, MOLECULAR CALCULATIONS, ROW ATOMS, SCANDIUM MONOCHLORIDE, SINGLET-STATES, SPECTROSCOPY, SPIN INTERACTIONS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000084996900015},
	author = {Lin, W. and Beaton, S. A. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4794,
	title = {The microwave spectra and structures of Ar-AgX (X=F,Cl,Br)},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {3},
	year = {2000},
	note = {ISI Document Delivery No.: 271MWTimes Cited: 68Cited Reference Count: 46},
	month = {Jan},
	pages = {1321-1329},
	type = {Article},
	abstract = {The rotational spectra of the complexes Ar-AgF, Ar-AgCl, and Ar-AgBr have been observed in the frequency range 6-20 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar-Ag stretching frequency estimated as similar to 140 cm(-1). Isotopic data have been used to calculate an r(0) structure for Ar-AgF, while for Ar-AgCl and Ar-AgBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (r(d)) was employed to calculate the structures of Ar-AgCl and Ar-AgBr. The Ar-Ag bond distance has been found to be rather short and to range from 2.56 Angstrom in Ar-AgF to 2.64 Angstrom in Ar-AgBr. Ab initio MP2 and density functional theory calculations for Ar-AgF and Ar-AgCl model the geometries and stretching frequency well, and predict an Ar-Ag bond energy in Ar-AgF of similar to 23 kJ mol(-1). These results indicate that the Ar-AgX complexes are more strongly bound than typical van der Waals complexes. Analysis of the halogen nuclear quadrupole coupling constants was unable to confirm whether extensive electron rearrangement occurs upon formation of the complexes. (C) 2000 American Institute of Physics. [S0021-9606(00)02202-9].},
	keywords = {ARGON VANDERWAALS COMPLEX, DER-WAALS COMPLEXES, ELECTRONIC SPECTROSCOPY, INTERATOMIC POTENTIALS, LASER-ABLATION, METAL ATOMS, PHOTODISSOCIATION SPECTROSCOPY, PHOTOIONIZATION, RARE-GAS COMPLEXES, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000084598900029},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4846,
	title = {Polarized emission from KCl : Eu2+ single crystals},
	journal = {Journal of Physics-Condensed Matter},
	volume = {12},
	number = {14},
	year = {2000},
	note = {ISI Document Delivery No.: 308FZTimes Cited: 3Cited Reference Count: 18},
	month = {Apr},
	pages = {3485-3495},
	type = {Article},
	abstract = {The polarization emission spectrum and the angular dependence of polarization ratio of the blue emission from KCl:Eu2+ were investigated at 78.8 K. The polarized emission at 420 nm consisted of several components. The angular dependence of polarization ratio of each component is proportional to sin(2 alpha) or - cos(2 alpha), when the exciting light is polarized at ct with respect to the z-axis for the [100]-[010] optical arrangement. The relaxed excited states (RESs) of Eu2+ responsible for the 420 nm emission are presented in terms of the adiabatic potential energy surface (APES), taking into account the Jahn-Teller effect (JTE) coupling to the E-g mode and the spinorbit (SO) interaction. The charge-compensating cation vacancy (CCV, V-c(-)) also causes an additive perturbation.},
	keywords = {COLOR-CENTERS, EU-2+, EU2+ LUMINESCENCE, EXCITED-STATE ABSORPTION, IONS, KCL, SPECTROSCOPY},
	isbn = {0953-8984},
	url = {<Go to ISI>://000086701000022},
	author = {Kang, J. G. and Sohn, Y. and Nah, M. K. and Kim, Y. D. and Ogryzlo, E. A.}
}
@article {4867,
	title = {The pure rotational spectrum of ScBr},
	journal = {Physical Chemistry Chemical Physics},
	volume = {2},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 267BBTimes Cited: 12Cited Reference Count: 29},
	pages = {43-46},
	type = {Article},
	abstract = {The pure rotational spectra of (ScBr)-Br-7 9 and (ScBr)-Br-8 1 have been measured in two vibrational states (upsilon = 0 and 1) in the 5-24 GHz spectral region, using a cavity pulsed jet Fourier transform microwave spectrometer. The samples were prepared by ablating Sc metal in the presence of Br-2 contained in the Ar backing gas of the jet. The equilibrium internuclear distance r(e) has been determined along with estimates for the harmonic vibration frequency omega(e) and the dissociation energy, D-e. Nuclear quadrupole coupling constants and spin-rotation constants have been determined for both Sc and Br. The ionic character of the ScBr bond is estimated to be similar to 95\%. Magnetic shieldings for both nuclei have been estimated.},
	keywords = {HYPERFINE, MOLECULAR-BEAM, MONOBROMIDE, RF DOUBLE-RESONANCE, SCANDIUM, SPECTROSCOPY, STATE, SYSTEM, YTTRIUM},
	isbn = {1463-9076},
	url = {<Go to ISI>://000084333800006},
	author = {Lin, W. and Evans, C. J. and Gerry, M. C. L.}
}
@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 {4980,
	title = {XPS investigations of two metal-PET interfaces formed by Zr and Al},
	journal = {Surface Review and Letters},
	volume = {7},
	number = {1-2},
	year = {2000},
	note = {ISI Document Delivery No.: 338JJTimes Cited: 1Cited Reference Count: 14},
	month = {Feb-Apr},
	pages = {141-150},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy (XPS) was used to study two interfaces formed between polyethyleneterephthalate (PET) and thin layers of aluminum and zirconium deposited under ultrahigh vacuum conditions. The thicknesses of these layers were estimated to be about 10 and 4 Angstrom respectively. The interpretations were guided by difference spectra, especially for the Zr system, and it was concluded that different interactions operate at these two PET-metal interfaces. For the amounts deposited, Zr bonds especially to O atoms in PET, whereas Al beads to both C and O atoms; the latter metal shows both tending to carbonyl groups and direct Al-C bonding to the benzene-like rings. Comparisons were made for the behaviors of these systems on exposure to oxygen, and they were compared further with related systems.},
	keywords = {CHEMISTRY, EVAPORATED ALUMINUM, OXIDE, photoelectron, POLY(ETHYLENE-TEREPHTHALATE), POLYETHYLENETEREPHTHALATE, POLYVINYL-ALCOHOL POLYMER, SPECTROSCOPY},
	isbn = {0218-625X},
	url = {<Go to ISI>://000088415700018},
	author = {Wong, P. C. and Kono, M. and Li, Y. S. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {4541,
	title = {Chemistry of the Ag-2(dmb)(2)(2+) template (dmb=1,8-diisocyano-p-menthane). Preparation, characterization, and x-ray structures of the Ag-2(dmb)(2)Y-2 dimers (Y = NO3-, ClO4-, CH3CO2-) and the paramagnetic [Ag-4(dmb)(4)(TCNQ)(3)]TCNQ complex (TCNQ=7,7,8,8},
	journal = {Inorganic Chemistry},
	volume = {38},
	number = {6},
	year = {1999},
	note = {ISI Document Delivery No.: 180DKTimes Cited: 17Cited Reference Count: 43},
	month = {Mar},
	pages = {1253-1260},
	type = {Article},
	abstract = {{Direct reactions of the AgY salts with dmb (1,8-diisocyano-p-menthane) in a 1:1 stoichiometric amount generate the binuclear Ag-2(dmb)(2)Y-2 complexes. The X-ray crystallography establishes that the structure consists of two Ag+ atoms bridged by two dmb ligands forming a 20-membered ring and by two counteranions via one of the O-atoms, forming a four-membered ring (local symmetry D-2h) The Ag-I... Ag-I separations are 3.909(1) and 3.6831(8) Angstrom for Y = NO3- and CH3CO2-, respectively. Reactions of Ag-2(dmb)(2)Y-2 (Y = NO3-, ClO4-) with LiTCNQ lead to the paramagnetic tetranuclear species [Ag-4(dmb)(4)(TCNQ)(3)]TCNQ. The structure at 180 K consists of two Ag-2(dmb)(2)(2+) species (d(Ag ... Ag) = 4.113(1) Angstrom held together by three parallel TCNQ(-{\textquoteright})s, with Ag+... N=C distances ranging from 2.359(5) to 2.787(5) Angstrom. Two of the Ag+ atoms are tricoordinated, and the other two are tetracoordinated placed within in a centrosymmetric geometry. The three bridging TCNQ-{\textquoteright}s exhibit interplanar distances of 3.333(1) Angstrom, and the Ag-4 species are packed side-by-side with two adjacent TCNQ-{\textquoteright}s face-to-face (separation 3.372(1) Angstrom) forming an infinite pi-stacked chain TCNQ(-{\textquoteright})s. The TCNQ(-) counteranion also exhibits weak pi-contacts via the -CN groups with other counteranions. The magnetic susceptibilities, EPR spectra, and unit cell parameters have been measured as a function of temperature. The magnetic data are best explained by extended chains of anti Ferromagnetically coupled S = 3/2 and S = 1/2 centers for the [Ag-4(dmb)(4)-(TCNQ)(3)](+) and TCNQ(-) moieties, respectively. No hyperfine structure has been observed between 106 and 290 K, indicating the presence of rapid exchange in the paramagnetic system. Crystal data: Ag-2(dmb)(2)(NO3)(2), crystal system, orthorhombic, space group = C-cmb},
	keywords = {1, 7, 7{\textquoteright}, 8, 8-DIISOCYANO-P-MENTHANE, 8-TETRACYANOQUINODIMETHANE, 8{\textquoteright}-TETRACYANOQUINODIMETHANE, CRYSTAL-STRUCTURE, MAGNETIC-PROPERTIES, NICKEL(II), POLYMERS, SPECTROSCOPY, SYSTEMS, TCNQ},
	isbn = {0020-1669},
	url = {<Go to ISI>://000079370000030},
	author = {Fortin, D. and Drouin, M. and Harvey, P. D. and Herring, F. G. and Summers, D. A. and Thompson, R. C.}
}
@article {4541,
	title = {Chemistry of the Ag-2(dmb)(2)(2+) template (dmb=1,8-diisocyano-p-menthane). Preparation, characterization, and x-ray structures of the Ag-2(dmb)(2)Y-2 dimers (Y = NO3-, ClO4-, CH3CO2-) and the paramagnetic [Ag-4(dmb)(4)(TCNQ)(3)]TCNQ complex (TCNQ=7,7,8,8},
	journal = {Inorganic Chemistry},
	volume = {38},
	number = {6},
	year = {1999},
	note = {ISI Document Delivery No.: 180DKTimes Cited: 17Cited Reference Count: 43},
	month = {Mar},
	pages = {1253-1260},
	type = {Article},
	abstract = {{Direct reactions of the AgY salts with dmb (1,8-diisocyano-p-menthane) in a 1:1 stoichiometric amount generate the binuclear Ag-2(dmb)(2)Y-2 complexes. The X-ray crystallography establishes that the structure consists of two Ag+ atoms bridged by two dmb ligands forming a 20-membered ring and by two counteranions via one of the O-atoms, forming a four-membered ring (local symmetry D-2h) The Ag-I... Ag-I separations are 3.909(1) and 3.6831(8) Angstrom for Y = NO3- and CH3CO2-, respectively. Reactions of Ag-2(dmb)(2)Y-2 (Y = NO3-, ClO4-) with LiTCNQ lead to the paramagnetic tetranuclear species [Ag-4(dmb)(4)(TCNQ)(3)]TCNQ. The structure at 180 K consists of two Ag-2(dmb)(2)(2+) species (d(Ag ... Ag) = 4.113(1) Angstrom held together by three parallel TCNQ(-{\textquoteright})s, with Ag+... N=C distances ranging from 2.359(5) to 2.787(5) Angstrom. Two of the Ag+ atoms are tricoordinated, and the other two are tetracoordinated placed within in a centrosymmetric geometry. The three bridging TCNQ-{\textquoteright}s exhibit interplanar distances of 3.333(1) Angstrom, and the Ag-4 species are packed side-by-side with two adjacent TCNQ-{\textquoteright}s face-to-face (separation 3.372(1) Angstrom) forming an infinite pi-stacked chain TCNQ(-{\textquoteright})s. The TCNQ(-) counteranion also exhibits weak pi-contacts via the -CN groups with other counteranions. The magnetic susceptibilities, EPR spectra, and unit cell parameters have been measured as a function of temperature. The magnetic data are best explained by extended chains of anti Ferromagnetically coupled S = 3/2 and S = 1/2 centers for the [Ag-4(dmb)(4)-(TCNQ)(3)](+) and TCNQ(-) moieties, respectively. No hyperfine structure has been observed between 106 and 290 K, indicating the presence of rapid exchange in the paramagnetic system. Crystal data: Ag-2(dmb)(2)(NO3)(2), crystal system, orthorhombic, space group = C-cmb},
	keywords = {1, 7, 7{\textquoteright}, 8, 8-DIISOCYANO-P-MENTHANE, 8-TETRACYANOQUINODIMETHANE, 8{\textquoteright}-TETRACYANOQUINODIMETHANE, CRYSTAL-STRUCTURE, MAGNETIC-PROPERTIES, NICKEL(II), POLYMERS, SPECTROSCOPY, SYSTEMS, TCNQ},
	isbn = {0020-1669},
	url = {<Go to ISI>://000079370000030},
	author = {Fortin, D. and Drouin, M. and Harvey, P. D. and Herring, F. G. and Summers, D. A. and Thompson, R. C.}
}
@article {4613,
	title = {Excess partial molar enthalpy of 1-propanol in 1-propanol-NaCl-H2O at 25 degrees C: The effect of NaCl on molecular organization of H2O},
	journal = {Journal of Physical Chemistry B},
	volume = {103},
	number = {15},
	year = {1999},
	note = {ISI Document Delivery No.: 189YNTimes Cited: 23Cited Reference Count: 26},
	month = {Apr},
	pages = {2981-2983},
	type = {Article},
	abstract = {Excess partial molar enthalpies of l-propanol, H-1p(E), in 1-propanol-NaCl-H2O were measured directly, accurately, and in small increments in mole fraction of 1-propanol, x(1P), at 25 degrees C in the range x(NaCl) < 0.04 x(NaCl) is the mole fraction of NaCl. The enthalpic interaction function, H-1P-1P(E), between l-propanol molecules was then evaluated. H-1P-1P(E) is a convenient, model-free measure for the intermolecular interaction in terms of enthalpy. The behavior of these thermodynamic quantities was compared with that of the binary 1-propanol-H2O. Based on the knowledge accumulated in our laboratory on the binary aqueous l-propanol, the effect of NaCl on H2O became apparent. Our tentative conclusions are that (1) a NaCl molecule "binds" to seven or eight molecules of H2O on dissolving into H2O, and (2) the reminder of bulk H2O away from solute NaCl is not affected and stays almost the same as pure H2O.},
	keywords = {2-BUTOXYETHANOL, AQUEOUS SODIUM-CHLORIDE, CLUSTERS, EQUILIBRIUM, fluctuations, INTERMOLECULAR INTERACTIONS, LYSOZYME, SPECTROSCOPY, vibrational, VOLUMES, WATER},
	isbn = {1089-5647},
	url = {<Go to ISI>://000079934100023},
	author = {Matsuo, H. and To, E. C. H. and Wong, D. C. Y. and Sawamura, S. and Taniguchi, Y. and Koga,Yoshikata}
}
@article {4690,
	title = {F-19 nuclear spin-rotation constant of yttrium monofluoride},
	journal = {Journal of Molecular Spectroscopy},
	volume = {198},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 246JGTimes Cited: 11Cited Reference Count: 22},
	month = {Nov},
	pages = {183-185},
	type = {Article},
	keywords = {HALIDES, LASER-ABLATION, MOLECULAR-BEAM, PUMP PROBE, SPECTROSCOPY, SPECTRUM, SRF, STATE},
	isbn = {0022-2852},
	url = {<Go to ISI>://000083160200019},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {4301,
	title = {Calcium binding by the N-terminal cellulose-binding domain from Cellulomonas fimi beta-1,4-glucanase CenC},
	journal = {Biochemistry},
	volume = {37},
	number = {37},
	year = {1998},
	note = {ISI Document Delivery No.: 125NRTimes Cited: 16Cited Reference Count: 33},
	month = {Sep},
	pages = {12772-12781},
	type = {Article},
	abstract = {The interaction of the N-terminal cellulose-binding domain, CBDN1, from Cellulomonas fimi beta-1,4-glucanase CenC with calcium was investigated using NMR spectroscopy and calorimetry. CBDN1 binds a single calcium ion with an equilibrium association constant of approximately 10(5) M-1 at 35 degrees C and pH 6.0. Binding is exothermic (-42 +/- 2 kJ mol(-1)) under these conditions and is accompanied by a small negative change in heat capacity (Delta C-p = -0.41 +/- 0.16 kJ mol(-1) K-1). From an NMR line shape analysis, the rate constants for calcium association and dissociation were found to be (5 +/- 7) x 10(7) s(-1) M-1 and (4.5 +/- 0.6) x 10(2) s(-1), respectively. The rapid association kinetics indicate that the calcium-binding site on CBDN1 is accessible and, to the first approximation, preformed. Based on patterns of chemical shift perturbations, and structural comparisons with the Bacillus sp. 1,3-1,4-beta-glucanases, the backbone carbonyl oxygens of Thr8, Gly30, and Asp 142 and a side chain carboxyl oxygen of Asp 142 are postulated to form the calcium-binding site of CBDN1. Consistent with the calcium-independent affinity of CBDN1 for cellopentaose, this exposed site is located on the face of CBDN1 opposite to that forming the oligosaccharide-binding cleft. The midpoint denaturation temperature of CBDN1 is increased by approximately 8 degrees C at pH 6.0 in the presence of saturating amounts of calcium, confirming that metal ion binding is thermodynamically linked to native-state stability.},
	keywords = {4-GLUCANOHYDROLASE, AFFINITY, CA2+, CRYSTAL-STRUCTURE, GLUCANASES, NUCLEAR-MAGNETIC-RESONANCE, RESOLUTION, SPECTROSCOPY, THERMODYNAMICS, THERMOSTABILITY},
	isbn = {0006-2960},
	url = {<Go to ISI>://000076244100011},
	author = {Johnson, P. E. and Creagh, A. L. and Brun, E. and Joe, K. and Tomme, P. and Haynes, C. A. and McIntosh, L. P.}
}
@article {4230,
	title = {Density-functional calculation of the inner-shell spectra for two stable enol tautomers: acetylacetone and malonaldehyde},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {94},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 100GBTimes Cited: 10Cited Reference Count: 25},
	month = {Jun},
	pages = {181-185},
	type = {Article},
	abstract = {In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke{\textquoteright}s exchange functional and Perdew{\textquoteright}s correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s {\textendash}> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, ATOMS, core electron binding energies, density, ELECTRON BINDING-ENERGIES, enols of acetylacetone and malonaldehyde, EXCHANGE, functional theory, HYDROGEN, INNER-SHELL EXCITATION, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://000074806800018},
	author = {Chong, D. P. and Hu, C. H.}
}
@article {4371,
	title = {The forbidden rotational Q-branch of CH3CF3: Torsional properties and (A(1)-A(2)) splittings},
	journal = {Journal of Molecular Spectroscopy},
	volume = {190},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: 103JBTimes Cited: 8Cited Reference Count: 29},
	month = {Aug},
	pages = {324-340},
	type = {Article},
	abstract = {The pure rotational spectrum driven by the small distortion dipole moment perpendicular to the symmetry axis has been investigated between 8 and 18 GHz for CH3CF3 in the ground vibrational state using a pulsed Fourier transform waveguide spectrometer. This molecule has been selected as a prototype for the case of a symmetric top with small (similar to 500 kHz) torsional energy splittings in the ground torsional state (v(6) = 0). In this state, six (k +/- 3 <{\textendash} k) e-branch series have been measured for lower state K = \k\ between 3 and 8 with 27 less than or equal to J less than or equal to 75, For (v(6) = 1), three series with lower state K between 5 and 7 with 49 less than or equal to J less than or equal to 66 have been observed. In two of these series, the torsional fine structure extending over similar to 6.8 MHz has been fully resolved. The (A(1) - A(2)) splitting has been measured in the (v(6) = 0) series (K = 6 <{\textendash} 3) for 37 less than or equal to J less than or equal to 74. The global data set of 443 frequencies included avoided-crossing molecular-beam splittings of Meerts and Ozier (1991. Chem. Phys. 152, 241-259) and mm-wave R-branch measurements of Bocquet et nl. (1994. J, Mol. Spectrosc. 165, 494-499). In a weighted least-squares analysis, a good fit was obtained by varying 18 parameters in a Hamiltonian that represented both the torsional effects and the sextic splittings. Effective values have been determined for both rotational constants, eight torsional parameters including the barrier height, six diagonal centrifugal distortion constants, and two centrifugal distortion constants (epsilon and epsilon(J)) that characterize the (Delta k = +/-3) matrix elements. The difficulties are discussed that arise in defining a unique model for the torsional terms in the Hamiltonian when a high barrier symmetric top is investigated by distortion moment spectroscopy. The redundancies are investigated that exist in the quartic and sextic Hamiltonian for a near-spherical top such as CH3CF3. (C) 1998 Academic Press.},
	keywords = {CH3SIH3, CROSSING MOLECULAR-BEAM, INTERNAL-ROTATION, METHYL SILANE, MICROWAVE FOURIER-TRANSFORM, MILLIMETER-WAVE, POLYATOMIC-MOLECULES, SPECTROSCOPY, SPECTRUM, SYMMETRIC, TOPS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000075153100016},
	author = {Ozier, I. and Schroderus, J. and Wang, S. X. and McRae, G. A. and Gerry, M. C. L. and Vogelsanger, B. and Bauder, A.}
}
@article {4272,
	title = {Hyperfine constants and nuclear shieldings from the microwave spectra of FBO, CIBO, and FBS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {190},
	number = {1},
	year = {1998},
	note = {ISI Document Delivery No.: ZV968Times Cited: 10Cited Reference Count: 31},
	month = {Jul},
	pages = {157-167},
	type = {Article},
	abstract = {Rotational spectra of the unstable molecules FBO, CIBO, and FBS have been measured in the 8-26 GHz frequency range using a pulsed jet cavity Fourier transform microwave spectrometer. The samples were prepared by passing electric discharges through mixtures of O-2/BF3, O-2/BCl3, or OCS/BF3, respectively, entrained in Ne. Hyperfine structures in the observed transitions have been resolved and analyzed in terms of nuclear quadrupole, spin-rotation, and spin-spin interactions. The quadrupole and spin-rotation coupling constants have been used to show that the electronic environment surrounding the boron nucleus of all three species is very similar. The spin-rotation constants have been used to determine, for the first time, experimental average shieldings of the Cl, F, and B nuclei of these molecules. Ab initio Values for the nuclear shielding parameters have been calculated for comparison. (C) 1998 Academic Press.},
	keywords = {BORON, CONSISTENT-FIELD CALCULATIONS, DIPOLE-MOMENT, MOLECULAR-STRUCTURE, MOLECULE, QUADRUPOLE-MOMENT, SPECTROSCOPY, SUBSTITUTION STRUCTURE, UNSTABLE, vibration-rotation analysis},
	isbn = {0022-2852},
	url = {<Go to ISI>://000074360400014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {4413,
	title = {[(mu-OCH3)VO(ma)](2), a strongly antiferromagnetic oxovanadium(IV) dimer},
	journal = {Inorganic Chemistry},
	volume = {37},
	number = {12},
	year = {1998},
	note = {ISI Document Delivery No.: ZV268Times Cited: 24Cited Reference Count: 17},
	month = {Jun},
	pages = {3119-3121},
	type = {Article},
	keywords = {BIS(MALTOLATO)OXOVANADIUM(IV) BMOV, COMPLEXES, CRYSTAL-STRUCTURE, INSULIN MIMETIC AGENT, SPECTROSCOPY},
	isbn = {0020-1669},
	url = {<Go to ISI>://000074287600048},
	author = {Sun, Y. and Melchior, M. and Summers, D. A. and Thompson, R. C. and Rettig, S. J. and Orvig, Chris}
}
@article {4413,
	title = {[(mu-OCH3)VO(ma)](2), a strongly antiferromagnetic oxovanadium(IV) dimer},
	journal = {Inorganic Chemistry},
	volume = {37},
	number = {12},
	year = {1998},
	note = {ISI Document Delivery No.: ZV268Times Cited: 24Cited Reference Count: 17},
	month = {Jun},
	pages = {3119-3121},
	type = {Article},
	keywords = {BIS(MALTOLATO)OXOVANADIUM(IV) BMOV, COMPLEXES, CRYSTAL-STRUCTURE, INSULIN MIMETIC AGENT, SPECTROSCOPY},
	isbn = {0020-1669},
	url = {<Go to ISI>://000074287600048},
	author = {Sun, Y. and Melchior, M. and Summers, D. A. and Thompson, R. C. and Rettig, S. J. and Orvig, Chris}
}
@article {4222,
	title = {A new linear ion trap time-of-flight system with tandem mass spectrometry capabilities},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {12},
	number = {20},
	year = {1998},
	note = {ISI Document Delivery No.: 130DBTimes Cited: 92Cited Reference Count: 64},
	pages = {1463-1474},
	type = {Article},
	abstract = {A new hybrid linear ion trap time-of-flight mass spectrometer has been constructed and the first results for tandem-in-time MS/MS in a 2-dimensional Paul trap are presented. The instrument consists of an electrospray ionization source and two radio frequency (RF) only quadrupoles operating at a pressure of 7 mTorr N-2 which are coupled orthogonally to a linear TOFMS. Ions are trapped in an RF-only quadrupole through the application of timed stopping potentials on the entrance and exit apertures. Through the coupling of an auxiliary waveform generator on one pair of the ion trap rods a small dipolar excitation voltage is superimposed on the quadrupolar electric field. This voltage is used for precursor isolation via broadband excitation and collision induced dissociation through mass selective resonant excitation. Instrumental performance and choice of operating parameters are demonstrated by recording fragment spectra for +3 ions of renin substrate and fl ions of reserpine. TOFMS mass resolution (m/Delta m)(FWHM) is as high as 740 at m/z = 609. Fragmentation efficiency is greater than 50\% and excitation mass resolution is 60-75. (C) 1998 John Wiley \& Sons, Ltd.},
	keywords = {DECOMPOSITION, EJECTION, ELECTROSPRAY-IONIZATION, FREQUENCY STANDARD APPLICATIONS, MOLECULE REACTION, PARAMETERS, PERFORMANCE, PROTEINS, QUADRUPOLE, RESONANCE, SPECTROSCOPY},
	isbn = {0951-4198},
	url = {<Go to ISI>://000076503200007},
	author = {Campbell, J. M. and Collings, B. A. and Douglas, D. J.}
}
@article {4302,
	title = {Platinum(II)-silver(I) polymers bearing platinum(II) clusters containing chelated P,P- and bridged P, N-2-pyridylphosphine ligands},
	journal = {Journal of Cluster Science},
	volume = {9},
	number = {3},
	year = {1998},
	note = {ISI Document Delivery No.: 168QATimes Cited: 6Cited Reference Count: 32},
	month = {Sep},
	pages = {243-258},
	type = {Article},
	abstract = {Reactions of PtI2L (L = P,P-bonded 1,2-bis(2-pyridyl )phosphino)ethane, d(py)pe, or 1,2-bis((2-pyridyl)phosphino)cyclopentane, d(py)pcp) with excess AgNO3 in acetic acid/ethanol afford the polymers [Pt-2(d(py)pe)(2)Ag-4(NO3)(8) (H2O)(2)](n) (1) and [Pt-2(d(py)pcp)(2) Ag-6(NO3)(10)](n) (2), respectively, which contain Pt2L24+ cores with each L ligand now P,N-bridging two Pt-atoms; these Pt-2 cores are connected via bridging AgNO3 clusters, the Ag being bound to the pyridyl-N or nitrate-O atoms. X-ray crystallographic data reveal Pt-Pt contacts of similar to 2.76 Angstrom indicative of bonding.},
	keywords = {2-PYRIDYL, 2-PYRIDYLPHOSPHINE LIGANDS, =, cation, COMPLEXES, CRYSTAL-STRUCTURE, DIMER, METAL-METAL BOND, OXIDATION, palladium, platinum, pyridylphosphine, silver, SPECTROSCOPY, TETRAKIS(DITHIOACETATO)DIPLATINUM(II)},
	isbn = {1040-7278},
	url = {<Go to ISI>://000078702700004},
	author = {Jones, N. D. and Rettig, S. J. and James, Brian R.}
}
@article {4427,
	title = {The pure rotational spectrum of yttrium monobromide},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {13},
	year = {1998},
	note = {ISI Document Delivery No.: 123YFTimes Cited: 14Cited Reference Count: 51},
	month = {Oct},
	pages = {5439-5445},
	type = {Article},
	abstract = {The pure rotational spectrum of the X (1)Sigma(+) ground electronic state of yttrium monobromide has been measured. This is the first high-resolution spectrum recorded for this molecule. Transitions in the ground and first excited vibrational states have been measured for both the (YBr)-Br-79 and (YBr)-Br-81 isotopomers. Equilibrium rotational parameters have been determined and an equilibrium bond distance has been calculated. Vibrational parameters have been estimated. Hyperfine structure due to the bromine nuclei has been observed and nuclear quadrupole and nuclear spin-rotation constants have been determined. These parameters have been used to investigate the ionic character of the Y-Br bond and comparisons have been made to several alkali and alkaline earth metal bromide species. (C) 1998 American Institute of Physics. [S0021-9606(98)02337-X].},
	keywords = {BAND SYSTEM, LASER-INDUCED FLUORESCENCE, MOLECULAR-BEAM, PUMP PROBE, RF DOUBLE-RESONANCE, SPECTROSCOPY, STARK, STATE, TRANSITION, YCL, YF},
	isbn = {0021-9606},
	url = {<Go to ISI>://000076152700032},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {3891,
	title = {(2)Pi-(X)over-tilde(2)Sigma(+) electronic bands of titanium methylidyne, TiCH, near 725 nm wavelength},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: WA945Times Cited: 24Cited Reference Count: 27},
	month = {Jan},
	pages = {168-179},
	type = {Article},
	abstract = {Electronic bands assigned to the linear TiCH and TiCD radicals have been recorded by laser-induced fluorescence in the 610-725 nm wavelength region, following the reaction of laser-ablated Ti atoms with methane under supersonic jet-cooled molecular beam conditions. Rotational analyses of high-resolution spectra have given the ground state substitution structure X(2) Sigma(+): r(g)(C-H) = 1.085 +/- 0.002 Angstrom: r(g)(Ti-C) = 1.7277 +/- 0.0003 Angstrom. The electronic upper state appears to be a very strongly perturbed (2) Pi start, with many extra rotational and vibrational levels appearing; it has nor barn possible to make vibrational assignments, though the Omega{\textquoteright} values have been established for some of the levels. Wavelength-resolved fluorescence spectra have given two of the three ground state vibrational frequencies: TiCH: nu(2)(bend) = 578 cm(-1), nu(3)(Ti-C stretch) = 855 cm(-1) TiCD: nu(2) = 442 cm(-1), nu(3) = 815 cm(-1) Vibrationally forbidden transitions to the ground state bending fundamental appear prominently in many of these spectra, as a result of strong vibronic coupling. No evidence for nu(1)(pi) (the C-Il stretching vibration) has been found. (C) 1997 Academic Press, Inc.},
	keywords = {EXCITATION SPECTRUM, FLUORESCENCE, FREQUENCY, MONOXIDE, PERTURBATIONS, RESONANCE, SPECTROSCOPY, STATES, SYSTEM},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WA94500020},
	author = {Barnes, M. and Merer, A. J. and Metha, G. F.}
}
@article {3917,
	title = {Accurate density functional calculation of core electron binding energies .5. Application to nitriles. Model molecules for polyacrylonitrile revisited},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {83},
	number = {2-3},
	year = {1997},
	note = {ISI Document Delivery No.: XC597Times Cited: 24Cited Reference Count: 30},
	month = {Feb},
	pages = {227-234},
	type = {Article},
	abstract = {A recent procedure for computing accurate core electron binding energies (CEBEs) via density functional theory (DFT) is applied to acetonitrile, propionitrile, 2-cyanopropane, acrylonitrile, methacrylonitrile and the 2-methylglutaronitrile conformer of lowest energy, The first three systems have been studied in the past as model compounds to interpret the XPS spectrum of polyacrylonitrile (PAN) using post-Hartree-Fock finite-difference calculations, in order to solve a controversy in the assignment of chemically shifted atoms in the C 1s region, This assignment is revisited with the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. Using Dunning{\textquoteright}s correlation-consistent polarized valence triple zeta basis sets with scaling improvements, we obtain predicted CEBEs for gasphase acetonitrile, propionitrile and acrylonitrile in remarkable agreement with experiment (average absolute deviation 0.09 eV). The CEBEs of these systems confirm the overall trends of the previous attributions of their respective gas-phase XPS spectrum, except in the case of propionitrile. These results, as well as those on 2-cyanopropane, methacrylonitrile and 2-methylglutaronitrile, bring some additional information on the extrapolation of the results to the assignment of the C 1s contributions of polyacrylonitrile. (C) 1997 Elsevier Science B.V.},
	keywords = {APPROXIMATION, BASIS-SETS, computation, CORE LEVELS, density, functional theory, GAS-PHASE, NITRILES, POLYACRYLONITRILE, SPECTROSCOPY, X-ray photoelectron spectroscopy, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XC59700014},
	author = {Bureau, C. and Chong, D. P. and Lecayon, G. and Delhalle, J.}
}
@article {4114,
	title = {Analysis of single and multiple quantum NMR spectra of 1,3-dichloro-2-ethenylbenzene in liquid crystal solvents},
	journal = {Molecular Physics},
	volume = {90},
	number = {4},
	year = {1997},
	note = {ISI Document Delivery No.: WN909Times Cited: 10Cited Reference Count: 37},
	month = {Mar},
	pages = {541-551},
	type = {Article},
	abstract = {The single and multiple quantum NMR spectra of 1,3-dichloro-2-ethenylbenzene as solute in two different nematic liquid crystals have been measured and analysed in terms of dipolar couplings and chemical shift differences. Because the single quantum spectra did not yield to straightforward analysis, normal and frequency selective multiple quantum experiments were used to aid the analysis. The results from four spectra were combined to yield structural information and the order matrix in each solution. The structure of the ring is very close to that of 1,3-dichlorobenzene, and that of the ethenyl group very close to that of ethenyl-benzene. The dihedral angle between the ethenyl group and the aromatic ring is found to be 454 +/- 1.0 degrees, and the C-CC=C angle is found to be 127.3 +/- 0.3 degrees.},
	keywords = {EQUILIBRIUM, FIELD, MAGNETIC-RESONANCE, MIXTURES, MOLECULAR-STRUCTURE, orientational order, ROTATION, SHAPE, SOLUTES, SPECTROSCOPY},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1997WN90900005},
	author = {Rendell, J. C. T. and Burnell, E. E.}
}
@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 {3981,
	title = {F-19 spin-rotation constants and shielding tensor of sulphur difluoride from its microwave spectrum},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {17},
	year = {1997},
	note = {ISI Document Delivery No.: WV763Times Cited: 12Cited Reference Count: 46},
	month = {May},
	pages = {6916-6922},
	type = {Article},
	abstract = {The microwave spectrum of the unstable molecule sulphur difluoride, SF2, prepared via a pulsed electric discharge in an SF6/OCS mixture, has been measured using a pulsed jet cavity Fourier transform spectrometer. F-19 hyperfine structure has been resolved, and unusually small, negative values have been determined for two of the spin-rotation coupling constants. These constants have been used to calculate the 19F principal, inertial axis nuclear shielding components; the determined paramagnetic shieldings are also unusual and produce a large positive average shielding, sigma(av). The shieldings have been compared with the corresponding constants obtained for OF2, SiF2, and GeF2. The results for SF2 are consistent with values determined from earlier NMR experiments and ab initio calculations. The origin of the unusual shieldings has been found, and is discussed, using a semi-quantitative model, in terms of the geometry and the electronic energy level structure of the molecule. (C) 1997 American Institute of Physics.},
	keywords = {DIPOLE, DISCHARGE, ELECTRONIC-SPECTRUM, GAS-PHASE, HYPERFINE CONSTANTS, INFRARED-SPECTRUM, OXYGEN DIFLUORIDE, SF2, SPECTROSCOPY, SULFUR DIFLUORIDE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WV76300014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {4160,
	title = {Magnetic resonance imaging evaluation of photodynamic therapy-induced hemorrhagic necrosis in the murine M1 tumor model},
	journal = {Photochemistry and Photobiology},
	volume = {66},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: YN097Times Cited: 11Cited Reference Count: 19},
	month = {Dec},
	pages = {847-852},
	type = {Article},
	abstract = {Proton magnetic resonance imaging (MRI) and histological methods were used to evaluate photodynamic therapy (PDT)-induced hemorrhagic necrosis in the murine M1 tumor within 72 h of treatment of male DBA/2 mice, The effects of three photosensitizing drugs were investigated: Photofrin(R) (n = 4), Zn (II) phthalocyanine (n = 7) and benzoporphyrin derivative monoacid ring A (n = 11). As noted in previous studies of PDT using MRI, MRI makes possible serial, noninvasive, in vivo observation of tissue response to PDT. Our serial study of MRI and histological data confirms that tumors responded in the same way to PDT treatment using the three photosensitizing drugs: vascular damage followed by hemorrhagic necrosis. Most importantly and unlike previous MRI studies of PDT, we used a very high field magnet that enhanced the effect of magnetic susceptibility on image signal when blood is processed by the body after PDT-induced hemorrhagic necrosis. This last finding demonstrates the utility of high field magnets and the importance of localized, serial experiments in future magnetic resonance studies of PDT.},
	keywords = {MICE, NORMAL BRAIN, SPECTROSCOPY},
	isbn = {0031-8655},
	url = {<Go to ISI>://000071132800021},
	author = {Winsborrow, B. G. and Grondey, H. and Savoie, H. and Fyfe, C. A. and Dolphin, D.}
}
@article {3914,
	title = {Microwave spectrum and geometry of cyanogen N-oxide, NCCNO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 22Cited Reference Count: 32},
	month = {Feb},
	pages = {316-322},
	type = {Article},
	abstract = {The microwave spectrum of cyanogen N-oxide, NCCNO, has been investigated in the frequency region between 4 and 23 GHz, using a pulsed jet Fourier transform microwave spectrometer. The spectrum is that of a linear molecule. Transitions of five isotopomers have been analyzed, and r(0), r(s), and r(I,e), geometries have been determined. The geometry and the N-14 nuclear quadrupole coupling constants have been used to compare NCCNO to similar molecules. Though the present data indicate strongly that the molecule is truly linear, they are insufficient to rule out quasi-linear behavior completely. (C) 1997 Academic Press.},
	keywords = {CONSTANTS, GROUND-STATE, MILLIMETER-WAVE, MOLECULE, NCNCO, PARAMETERS, ROTATIONAL SPECTRA, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800008},
	author = {Brupbacher, T. and Bohn, R. K. and Jager, W. and Gerry, M. C. L. and Pasinszki, T. and Westwood, N. P. C.}
}
@article {4138,
	title = {Optical detection of yttrium dicarbide, a {\textquoteright}{\textquoteright}T-shaped{\textquoteright}{\textquoteright} molecule},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: WG307Times Cited: 13Cited Reference Count: 28},
	month = {Feb},
	pages = {2060-2066},
	type = {Article},
	abstract = {The yttrium dicarbide molecule, YC2, has been identified in the reactions of laser-ablated yttrium with methane and other small hydrocarbons under supersonic jet-cooled expansion conditions. A parallel-polarized electronic band system with origin at 12889.5 cm(-1) has been tentatively identified as an A(1)-<(X)over tilde (2)A(1)> transition of a {\textquoteright}{\textquoteright}T-shaped{\textquoteright}{\textquoteright} isomer where the Y atom is bonded to the side of a C-2 molecule. Weak vibronically induced perpendicular bands, representing Delta upsilon(3)=odd transitions, are also present. Extensive vibrational progressions in the excitation and the resolved fluorescence spectra have been analyzed to give the two lowest vibrational frequencies of the two electronic states: (X) over tilde (2)A(1), nu(2) (a(1))=561.1(+/-2.8 cm(-1)), nu(3) (b(2))=369.6 (+/-1.7 cm(-1)); excited A(1), nu(2)=494.5(+/-5.0 cm(-1)), nu(3)=331.6(+/-2.2 cm(-1)). No bands involving the C-C stretching vibration (nu(1),a(1)) have been found. The frequency of the vibration in the ground state indicates that the barrier to internal rotation of the C-2 group against the Y atom is quite high, but large anharmonic coupling between the nu(2) and nu(3) vibrations suggests that internal rotation is facilitated by excitation of the Y-C-2 stretohing vibration. (C) 1997 American lnstitute of Physics.},
	keywords = {ACTIVATION, C-C BONDS, CLUSTERS, HYDROCARBONS, JET-COOLED SIC2, SPECTROSCOPY, TRANSITION-METAL ATOMS, YC2},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WG30700002},
	author = {Steimle, T. C. and Marr, A. J. and Xin, J. and Merer, A. J. and Athanassenas, K. and Gillet, D.}
}
@article {3999,
	title = {The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {85},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: XK875Times Cited: 6Cited Reference Count: 44},
	month = {Apr},
	pages = {39-46},
	type = {Article},
	abstract = {In this paper we introduce a parameter to the second-order Green function times screened-interaction of Hedin{\textquoteright}s (GW2). The valence ionization potentials (IPs) predicted by the parametrized GW2 (pGW2) scheme compare well with experiment for a collection of 45 valence IPs for 13 small molecules. With the cc-pVTZ basis set the average absolute deviation between theoretical prediction and experiment is 0.25 eV. With the smaller cc-pVDZ basis set using the option scaling parameter (0.48) obtained from the cc-pVTZ basis set, the average absolute deviation is 0.32 eV. We have also calculated the 10 valence IPs of glycine at the geometries of its two lowest energy conformers. Our results confirm that comformer I is the global minimum, The predicted valence IPs of glycine I agree excellently with experiment (average absolute deviation 0.20 eV), and lead to are assignment of the photoelectron spectrum. (C) 1997 Elsevier Science B.V.},
	keywords = {CONFIGURATION-INTERACTION, ELECTRON CORRELATION, ENERGIES, GLYCINE, Green function method, interaction, ionization potential, MOLECULES, PHOTOELECTRON-SPECTRA, QUASI-PARTICLE, QUASIPARTICLE, screened, SELF-ENERGY, SEMICONDUCTORS, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XK87500006},
	author = {Hu, C. H. and Chong, D. P. and Casida, M. E.}
}
@article {3937,
	title = {Rotational spectra of selected isotopic species of vinyl cyanide: Molecular structure and quadrupole hyperfine structure},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 11Cited Reference Count: 27},
	month = {Feb},
	pages = {330-344},
	type = {Article},
	abstract = {{The pure rotational spectra of 13 isotopically substituted forms of vinyl cyanide},
	keywords = {ACRYLONITRILE, CENTRIFUGAL-DISTORTION CONSTANTS, MOMENTS, PARAMETERS, SPECTROMETER, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800010},
	author = {Colmont, J. M. and Wlodarczak, G. and Priem, D. and Muller, H. S. P. and Tien, E. H. and Richards, R. J. and Gerry, M. C. L.}
}
@article {4047,
	title = {Spatial and temporal profiles of indium in a furnace atomization plasma excitation spectrometry source},
	journal = {Applied Spectroscopy},
	volume = {51},
	number = {11},
	year = {1997},
	note = {ISI Document Delivery No.: YP332Times Cited: 5Cited Reference Count: 39},
	month = {Nov},
	pages = {1715-1721},
	type = {Article},
	abstract = {Spatially resolved emission and absorption intensities from the indium 303.93-nm resonance line were measured in a furnace atomization plasma excitation spectrometry (FAPES) source. These measurements show that the spatial structure observed in the analyte emission is due to two effects, The first is the spatial distribution of analyte atoms in the source. The absorption measurements show that this spatial distribution is fairly uniform. There is a slight gradient, with analyte concentrations increasing from the cuvette wall to the center electrode. The fine structure in the emission intensity profiles must therefore be caused by the dependence of the degree of analyte excitation on position within the cuvette. This structure suggests that the FAPES source operates as an atmospheric-pressure radio-frequency glow discharge. Negative glows are seen adjacent to the graphite cuvette wall and center electrode.},
	keywords = {ABSORPTION, aluminum, ANALYTE, ATOMIC-ABSORPTION, CCD, DYNAMICS, emission, EMISSION-SPECTROMETRY, FAPES, FURNACE ATOMIZATION PLASMA EXCITATION SPECTROMETRY, GRAPHITE-FURNACE, indium, INVESTIGATING ELECTROTHERMAL ATOMIZATION, LEAD, profile, SPATIAL, SPECTROSCOPY},
	isbn = {0003-7028},
	url = {<Go to ISI>://000071266300022},
	author = {LeBlanc, C. W. and Blades, M. W.}
}
@article {4070,
	title = {Stereospecific assignment of the NH2 resonances from the primary amides of asparagine and glutamine side chains in isotopically labeled proteins},
	journal = {Journal of Biomolecular Nmr},
	volume = {9},
	number = {3},
	year = {1997},
	note = {ISI Document Delivery No.: XF937Times Cited: 18Cited Reference Count: 33},
	month = {Apr},
	pages = {306-312},
	type = {Article},
	abstract = {An HMQC-based pulse scheme is presented for the stereospecific assignment of asparagine and glutamine side-chain amide protons. The approach makes use of the recently developed quantitative-J correlation spectroscopy [Bar, A. et al. (1994) Methods Enzymol., 239, 79-105] to distinguish the E and Z primary amide protons and, as such, eliminates the need for assignments derived from more time-consuming and potentially ambiguous NOE methods. An application of this method to a uniformly N-15,C-13-labeled cellulose-binding domain is presented. When used in combination with a NOESY-HSQC experiment, the predominant chi(2) dihedral angles of two asparagine side chains in this protein can also be defined.},
	keywords = {ANGLE, BACKBONE AMIDE, C-13 MAGNETIZATION, dihedral, EXCITATION, H-1, HMQC spectroscopy, LARGER PROTEINS, N-15, NMR, primary amide, SATURATION, SPECTRA, SPECTROSCOPY, STEREOSPECIFIC ASSIGNMENT},
	isbn = {0925-2738},
	url = {<Go to ISI>://A1997XF93700008},
	author = {McIntosh, L. P. and Brun, E. and Kay, L. E.}
}
@article {3833,
	title = {Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment?},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {10},
	year = {1996},
	note = {ISI Document Delivery No.: VF657Times Cited: 35Cited Reference Count: 42},
	month = {Sep},
	pages = {4005-4014},
	type = {Article},
	abstract = {The pressure broadening and shifting coefficients for pure rotational transitions of CO in a He bath gas at very low temperatures are calculated from the best available potential energy surfaces, and compared with very recent measurements by M. M. Beaky, T. M. Goyette, and F. C. De Lucia [J. Chem. Phys. 105, 3994 (1996)]. The results obtained for two recent empirical potentials determined from fits to Van der Waals spectra, and for a recent high quality purely ab initio surface, are consistent with one another. The best of the spectroscopic potentials also yields good agreement with high temperature virial coefficients and transport properties. Predictions from all three of these potentials agree with linebroadening and shifting measurements at temperatures above similar to 20 K, but are in substantial disagreement with the measurements at temperatures below 4 K. At present, the source of this discrepancy is not known. (C) 1996 American Institute of Physics.},
	keywords = {CARBON-MONOXIDE, FORCES, INFRARED-SPECTRUM, INTERMOLECULAR, MOLECULES, POTENTIAL-ENERGY SURFACE, PRESSURE-BROADENING PARAMETERS, ROTATIONAL-EXCITATION, SCATTERING, SPECTROSCOPY, TRIATOMIC-MOLECULES, VANDERWAALS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VF65700013},
	author = {Thachuk, M. and Chuaqui, C. E. and LeRoy, R. J.}
}
@article {3822,
	title = {Micelle-induced change of mechanism in the reaction of muonium with acetone},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {11},
	year = {1996},
	note = {ISI Document Delivery No.: WC124Times Cited: 1Cited Reference Count: 25},
	month = {Nov},
	pages = {1945-1951},
	type = {Article},
	abstract = {Muonium atoms add to the O atom of the carbonyl group of acetone to give the muonated free radical (CH3)(2)C-O-Mu when the reaction takes place in water or hydrocarbons, but not when the acetone is localized in micelles. Micelles have no effect on the formation of muonated cyclohexadienyl radicals when muonium reacts with benzene under similar conditions. The addition reaction with acetone appears to have been subsumed by a faster alternative reaction in the micellar environment. Evidence is presented for this interpretation rather than for an inhibition of the radical or for a shift in the muon level-crossing resonance spectrum with hydrogen (muonium) bonding, though major shifts are seen for the spectrum of this radical in pure solvents of widely different dielectric constant. It is suggested that muonium{\textquoteright}s {\textquoteright}{\textquoteright}abstraction{\textquoteright}{\textquoteright} reaction takes over in micelles because significant micelle-induced enhancement effects were previously observed in that type of reaction. The data are consistent with a I ate constant for the abstraction reaction of muonium with acetone in micelles of >6 x 10(8) M(-1) s(-1).},
	keywords = {AQUEOUS-SOLUTIONS, H/Mu abstraction, H/Mu-addition, HYDROGEN-ATOMS, kinetic isotope effects, LEVEL-CROSSING-RESONANCE, micelle enhancement, muonium, radical formation, SOLUTES, SPECTROSCOPY, WATER},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996WC12400008},
	author = {Stadlbauer, J. M. and Venkateswaran, K. and Gillis, H. A. and Porter, G. B. and Walker, D. C.}
}
@article {3630,
	title = {A multiple-quantum H-1 NMR study of conformational biasing of biphenyl in a nematic liquid crystal},
	journal = {Journal of Magnetic Resonance Series A},
	volume = {118},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: TZ082Times Cited: 24Cited Reference Count: 42},
	month = {Feb},
	pages = {264-271},
	type = {Article},
	abstract = {Multiple-quantum H-1 NMR spectroscopy was used to simplify the analysis of the complicated one-quantum spectrum of the 10-spin molecule biphenyl dissolved in a nematic solvent. An eight-quantum spectrum was analyzed to obtain estimates of all dipolar coupling constants and chemical shifts, which were used as a starting point to solve the one-quantum spectrum, The dipolar couplings from the one-quantum spectrum were used, in combination with those determined in a previous study using different liquid-crystal solvents, to obtain vibrationally corrected geometrical parameters and orientational order parameters, The effective internal rotational potential was found to be shifted slightly toward a more planar configuration relative to the gas-phase potential, with an equilibrium dihedral angle of 37 degrees. (C) 1996 Academic Press, Inc.},
	keywords = {BARRIER, DERIVATIVES, GASEOUS, INTERNAL-ROTATION, MIXTURES, MOLECULAR-STRUCTURE, PERDEUTERATED BIPHENYL, SOLVENTS, SPECTRA, SPECTROSCOPY, STATE},
	isbn = {1064-1858},
	url = {<Go to ISI>://A1996TZ08200013},
	author = {Chandrakumar, T. and Polson, J. M. and Burnell, E. E.}
}
@article {3600,
	title = {The near infrared electronic spectrum of tungsten methylidyne, WCH},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {15},
	year = {1996},
	note = {ISI Document Delivery No.: VM554Times Cited: 19Cited Reference Count: 29},
	month = {Oct},
	pages = {6168-6182},
	type = {Article},
	abstract = {The laser excitation spectrum of tungsten methylidyne, WCH, has been recorded in the 12 000-15 400 cm(-1) region. A total of 14 vibronic bands of WCH and 16 bands of WCD have been observed in this region. Rotational analysis shows that the ground state is (X) over tilde 3/2((2) Delta), with the substitution structure r(0)(W=C)=1.7366(5) Angstrom and r(0)(C-H)=1.076(5) Angstrom. The excited vibronic levels have been assigned, on the basis of their WCH/WCD isotope shifts and their wavelength resolved fluorescence patterns, to three electronic states, (A) over tilde 3/2((2) Delta), (B) over tilde 1/2((2) Pi), and (C) over tilde 5/2(2 Phi), at 12 090, 13 392, and 14 110 cm(-1), respectively. The wavelength resolved fluorescence spectra have also established the low-lying vibrational levels of the ground state. The ground state bending fundamental lies at 660 cm(-1), while the W-C stretching frequency is 1006 cm(-1); the corresponding frequencies in WCD are 501 cm(-1) and 953 cm(-1), respectively. No evidence for the C-H stretching frequency has been found. Emission has also been observed to a low-lying electronic state, 813 cm(-1) above the (X) over tilde 3/2 state. The pattern of rotationally resolved emission to this state clearly indicates that it is a (4) Sigma(1/2) state. Its bending frequency is 612 cm(-1), and its W-C stretching frequency is 971 cm(-1), indicating a slightly longer bond length than in the (X) over tilde 3/2 state. High resolution cw laser spectra of the (0,0) bands of the two lowest excited electronic states [(A) over tilde 3/2((2) Delta) and (B) over tilde 1/2((2) Pi)] reveal a small splitting of the four principal tungsten isotopes (W-182, W-183, W-184, and W-186) which serves to confirm the presence of tungsten in the carrier. Hyperfine splitting associated with the W-183 nucleus (I = 1/2) has been observed for the (0,0) band of the (A) over tilde 3/2- (X) over tilde 3/2 system, allowing the electron configuration of the ground state to be elucidated. (C) 1996 American Institute of Physics.},
	keywords = {COMPLEXES, FREE-RADICALS, GAS-PHASE, HYPERFINE-STRUCTURE, LASER-INDUCED FLUORESCENCE, SPECTROSCOPY, STATES, SYSTEM, TRANSITION, ZNCH3},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VM55400009},
	author = {Barnes, M. and Gillett, D. A. and Merer, A. J. and Metha, G. F.}
}
@article {3621,
	title = {Probing the role of tryptophan residues in a cellulose-binding domain by chemical modification},
	journal = {Protein Science},
	volume = {5},
	number = {11},
	year = {1996},
	note = {ISI Document Delivery No.: VQ786Times Cited: 41Cited Reference Count: 34},
	month = {Nov},
	pages = {2311-2318},
	type = {Article},
	abstract = {The cellulose-binding domain (CBDCex) of the mixed function glucanase-xylanase Cex from Cellulomonas fimi contains five tryptophans, two of which are located within the p-barrel structure and three exposed on the surface (Xu GY et al., 1995, Biochemistry 34:6993-7009). Although all five tryptophans can be oxidized by N-bromosuccinimide (NBS), stopped-flow measurements show that three tryptophans react faster than the other two. NMR analysis during the titration of CBDCex with NBS shows that the tryptophans on the surface of the protein are fully oxidized before there is significant reaction with the two buried tryptophans. Additionally, modification of the exposed tryptophans does not affect the conformation of the backbone of CBDCex, whereas complete oxidation of all five tryptophans denatures the polypeptide. The modification of the equivalent of one and two tryptophans by NBS reduces binding of CBDCex to cellulose by 70\% and 90\%, respectively. This confirms the direct role of the exposed aromatic residues in the binding of CBDCex to cellulose. Although adsorption to cellulose does afford some protection against NBS, as evidenced by the increased quantity of NBS required to oxidize all of the tryptophan residues, the polypeptide can still be oxidized completely when adsorbed. This suggests that, whereas the binding appears to be irreversible overall [Ong E et al., 1989, Bio/Technology 7:604-607], each of the exposed tryptophans interacts reversibly with cellulose.},
	keywords = {absorbance spectroscopy, ACTIVE-SITE, CELLOBIOHYDROLASE-I, cellulose-binding, ENDOGLUCANASE, ESCHERICHIA-COLI, FIMI, fluorescence spectroscopy, N-bromosuccinimide, NMR, NUCLEAR-MAGNETIC-RESONANCE, SCHIZOPHYLLUM-COMMUNE, SPECTROSCOPY, TRICHODERMA-REESEI, XYLANASE-A},
	isbn = {0961-8368},
	url = {<Go to ISI>://A1996VQ78600017},
	author = {Bray, M. R. and Johnson, P. E. and Gilkes, N. R. and McIntosh, L. P. and Kilburn, D. G. and Warren, R. A. J.}
}
@article {3685,
	title = {Rational design of fiber-optic probes for visible and pulsed-ultraviolet resonance Raman spectroscopy},
	journal = {Applied Optics},
	volume = {35},
	number = {21},
	year = {1996},
	note = {ISI Document Delivery No.: VA608Times Cited: 16Cited Reference Count: 24OSA 1995 Annual Meeting1995PORTLAND, OROpt Soc Amer},
	month = {Jul},
	pages = {4086-4095},
	type = {Proceedings Paper},
	abstract = {The investigated the performance of fiber-optic resonance Raman probes with a series of experiments to determine the working curves of such probes using model analytes and to investigate the effects of absorbing media. A computer model designed to simulate these experiments is presented, and numerical results are found to be in agreement with the experimental data. Design considerations resulting from these studies are discussed, and novel designs for overcoming problems of coupling efficiency, damage threshold, and sensitivity in absorbing samples are presented. These findings are applied to the design of fiber-optic probes for ultraviolet resonance Raman spectroscopy involving nanosecond pulsed-ultraviolet excitation (225 and 266 nm). These probes have been used to collect what is, to our knowledge, the first reported fiber-optic-linked ultraviolet resonance Raman spectra of tryptophan and DNA. (C) 1996 Optical Society of America},
	keywords = {AROMATIC-AMINO-ACIDS, EFFECTIVE DEPTH, fiber-optic probes, LASER EXCITATION, numerical modeling of, optical fibers, OPTIMIZATION, Raman spectroscopy, remote Raman, resonance Raman spectroscopy, SCATTERING, sensors, SPECTROSCOPY},
	isbn = {0003-6935},
	url = {<Go to ISI>://A1996VA60800014},
	author = {Greek, L. S. and Schulze, H. G. and Haynes, C. A. and Blades, M. W. and Turner, R. F. B.}
}
@article {3685,
	title = {Rational design of fiber-optic probes for visible and pulsed-ultraviolet resonance Raman spectroscopy},
	journal = {Applied Optics},
	volume = {35},
	number = {21},
	year = {1996},
	note = {ISI Document Delivery No.: VA608Times Cited: 16Cited Reference Count: 24OSA 1995 Annual Meeting1995PORTLAND, OROpt Soc Amer},
	month = {Jul},
	pages = {4086-4095},
	type = {Proceedings Paper},
	abstract = {The investigated the performance of fiber-optic resonance Raman probes with a series of experiments to determine the working curves of such probes using model analytes and to investigate the effects of absorbing media. A computer model designed to simulate these experiments is presented, and numerical results are found to be in agreement with the experimental data. Design considerations resulting from these studies are discussed, and novel designs for overcoming problems of coupling efficiency, damage threshold, and sensitivity in absorbing samples are presented. These findings are applied to the design of fiber-optic probes for ultraviolet resonance Raman spectroscopy involving nanosecond pulsed-ultraviolet excitation (225 and 266 nm). These probes have been used to collect what is, to our knowledge, the first reported fiber-optic-linked ultraviolet resonance Raman spectra of tryptophan and DNA. (C) 1996 Optical Society of America},
	keywords = {AROMATIC-AMINO-ACIDS, EFFECTIVE DEPTH, fiber-optic probes, LASER EXCITATION, numerical modeling of, optical fibers, OPTIMIZATION, Raman spectroscopy, remote Raman, resonance Raman spectroscopy, SCATTERING, sensors, SPECTROSCOPY},
	isbn = {0003-6935},
	url = {<Go to ISI>://A1996VA60800014},
	author = {Greek, L. S. and Schulze, H. G. and Haynes, C. A. and Blades, M. W. and Turner, R. F. B.}
}
@article {3601,
	title = {Rotational and hyperfine structure of some low-J lines in the A(3)Phi-X(3)Delta(0,0) band of TiO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {180},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: VV347Times Cited: 10Cited Reference Count: 10},
	month = {Dec},
	pages = {437-440},
	type = {Article},
	keywords = {SPECTROSCOPY, STATES, TITANIUM MONOXIDE},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1996VV34700027},
	author = {Barnes, M. and Merer, A. J. and Metha, G. F.}
}
@article {3664,
	title = {Spin relaxation of muonium-substituted ethyl radicals (MuCH(2)CH(2)) in the gas phase},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {17},
	year = {1996},
	note = {ISI Document Delivery No.: VP288Times Cited: 20Cited Reference Count: 84},
	month = {Nov},
	pages = {7517-7535},
	type = {Article},
	abstract = {The spin relaxation of the muonium-substituted ethyl radical (MuCH(2)CH(2)) and its deuterated analog (MuCD(2)CD(2)) has been studied in the gas phase in both transverse and longitudinal magnetic fields spanning the range similar to 0.5-35 kG, over a pressure range from similar to 1-16 atm at ambient temperature. The Mu(13)CH(2)(13)CH(2) radical has also been investigated, at 2.7 atm. For comparison, some data is also reported for the MuCH(2)C(CH3)(2) (Mu-t-butyl) radical at a pressure of 2.6 atm. This experiment establishes the importance of the mu SR technique in studying spin relaxation phenomena of polyatomic radicals in the gas phase, where equivalent ESR data is sparse or nonexistent. Both T-1 (longitudinal) and T-2 (transverse) mu SR relaxation rates are reported and interpreted with a phenomenological model. Relaxation results from fluctuating terms in the spin Hamiltonian, inducing transitions between the eigenstates assumed from an isotropic hyperfine interaction. Low-field relaxation is primarily due to the electron, via both the nuclear hyperfine (S . A . I) and the spin rotation interactions (S . J), communicated to the muon via the isotropic muon-electron hyperfine interaction. At the highest fields, direct spin flips of the muon become important, due to fluctuations in the anisotropic part of the muon-electron hyperfine interaction. In the intermediate held region a muon-electron {\textquoteright}{\textquoteright}flip-flop{\textquoteright}{\textquoteright} relaxation mechanism dominates, due partly to the anisotropic hyperfine interaction and partly to modulation of the isotropic muon-electron hyperfine coupling. In the case of the T-2 rates, electron relaxation mechanisms dominate over a much wider field range than for the T-1 rates, and inhomogeneous line broadening also contributes. The fluctuations that induce both the T-1 and T-2 relaxation rates are described by a single correlation time, tau(c), inversely proportional to the pressure. An effective spin-reorientation cross section is deduced from this pressure dependence, sigma(J) similar to 100+/-20 Angstrom(2), for all topically substituted ethyl radicals. This is similar to the geometrical cross section, but about a factor of 4 larger than values of sigma(J) found for similar-sized diamagnetic molecules by gas phase NMR, primarily reflecting the longer range of the electron-induced intermolecular potential. (C) 1996 American Institute of Physics.},
	keywords = {ADDITION-REACTIONS, DYNAMICS, EXCHANGE, HYPERFINE COUPLING-CONSTANTS, INTERNAL-ROTATION, LATTICE RELAXATION, LEVEL-CROSSING, MAGNETIC-RESONANCE, MUONATED RADICALS, ORGANIC FREE-RADICALS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VP28800027},
	author = {Fleming, Donald G. and Pan, J. J. and Senba, M. and Arseneau, D. J. and Kiefl, R. F. and Shelley, M. Y. and Cox, S. F. J. and Percival, P. W. and Brodovitch, J. C.}
}
@article {3281,
	title = {DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS},
	journal = {Chemical Physics Letters},
	volume = {234},
	number = {4-6},
	year = {1995},
	note = {ISI Document Delivery No.: QK799Times Cited: 29Cited Reference Count: 31},
	month = {Mar},
	pages = {405-412},
	type = {Article},
	abstract = {Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke{\textquoteright}s new three-parameter exchange functional leads to improved agreement with experiment.},
	keywords = {ACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1995QK79900022},
	author = {Cohen, M. J. and Chong, D. P.}
}
@article {3339,
	title = {DIPOLAR-BASED AL-27-]SI-29 SOLID-STATE NMR CONNECTIVITY EXPERIMENTS IN ZEOLITE MOLECULAR-SIEVE FRAMEWORKS},
	journal = {Journal of Physical Chemistry},
	volume = {99},
	number = {21},
	year = {1995},
	note = {ISI Document Delivery No.: RA147Times Cited: 64Cited Reference Count: 38},
	month = {May},
	pages = {8707-8716},
	type = {Article},
	abstract = {In this work we present the results of a systematic investigation of a set of dipolar-based Al-27 {\textendash}> Si-29 connectivity experiments for a series: of representative zeolite molecular sieve frameworks: zeolites A, X, Y, and Omega. Coherence transfer from quadrupolar Al-27 (I = 5/2) to Si-29 (I = 1/2) nuclei through cross polarization and transferred-echo double-resonance (TEDOR) experiments is. observed, and an experimental investigation of the parameters controlling the efficiency of both experiments is presented. Rotational-echo double-resonance (REDOR) and dipolar-dephasing difference experiments are also demonstrated. These experiments utilize the heteronuclear dipolar couplings, whose magnitudes are proportional to the inverse third power of the internuclear distance and are therefore extremely sensitive to the separation of the coupled spins. In addition, we demonstrate that for these dipolar-based experiments, there is a relative enhancement of a given resonance which is approximately linear with the number of aluminum atoms in the neighboring tetrahedral sites. Two-dimensional extensions of the cross-polarization and TEDOR experiments are also possible and will be of use for complex mixtures or where several resonances are observable in the one-dimensional spectra of the two nuclei.},
	keywords = {ANGLE, CROSS-POLARIZATION, DOUBLE-ROTOR, ECHO DOUBLE-RESONANCE, INORGANIC SOLIDS, MAS-NMR, NMR, NUCLEAR MAGNETIC-RESONANCE, QUADRUPOLAR NUCLEI, SPECTROSCOPY, VPI-5},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1995RA14700041},
	author = {Fyfe, C. A. and Wongmoon, K. C. and Huang, Y. and Grondey, H. and Mueller, K. T.}
}
@article {3497,
	title = {FREQUENCY-SELECTIVE EXCITATION IN MULTIPLE-QUANTUM NMR},
	journal = {Journal of Magnetic Resonance Series A},
	volume = {112},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: QD079Times Cited: 18Cited Reference Count: 20},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Orientation of molecules in liquid-crystalline solvents is a powerful tool for the study of molecular structure and orientation. However, the NMR spectra arising from even relatively small molecules oriented in such solvents can be so complex as to defy analysis. There is demonstrated here a frequency-selective modification of the basic multiple-quantum NMR experiment which is capable of measuring otherwise difficult-to-obtain information in favorable spin systems. (C) 1995 Academic Press, Inc.},
	keywords = {AUTOMATED-ANALYSIS, FORMALISM, MOLECULAR-STRUCTURE, nematic, PHASE, PULSE EXPERIMENTS, SOLVENTS, SPECTRA, SPECTROSCOPY},
	isbn = {1064-1858},
	url = {<Go to ISI>://A1995QD07900001},
	author = {Rendell, J. C. T. and Burnell, E. E.}
}
@article {3227,
	title = {THE GENERATION OF UNUSUAL NOBLE-METAL CATIONS IN FLUORO ACIDS AND SUPER ACIDS, AND THEIR SPECTROSCOPIC PROPERTIES},
	journal = {Journal of Fluorine Chemistry},
	volume = {72},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: RD582Times Cited: 13Cited Reference Count: 39International Conference on Fluorine Chemistry 94 KyotoJUL 27-30, 1994KYOTO, JAPANJapan Soc Promot Sci, 155th Comm Fluorine Chem, Chem Soc Japan, Electrochem Soc Japan, Pharm Soc Japan, Soc Synth Organ Chem},
	month = {Jun},
	pages = {195-201},
	type = {Proceedings Paper},
	abstract = {{Two types of highly electrophilic cations, {\textquoteright}bare{\textquoteright} M(2+) or carbonyl cations, formed by the noble metals palladium and platinum (Group 10) and silver and gold (Group 11) in low oxidation states (+1 or +2) are generated in highly acidic media. The acidic media consists of: the Bronsted superacid HSO3F; the Lewis superacid SbF5; and the conjugate superacid HSO3F-SbF5. Derived from these superacids are the very weakly nucleophilic anions SO3F- or Sb2F11- as counterions to stabilize the cations in solids. Finally, stabilization of the highly electrophilic cations by coordination to CO leads to isolable complexes, unprecedented in transition-metal chemistry in their structural, spectroscopic and bonding characteristics. The cations discussed include, in addition to {\textquoteright}bare{\textquoteright} M(2+) (M=Ag or Au): linear [M(CO)(n)](+)},
	keywords = {CARBONYL, FLUORO ACIDS, FLUOROSULFATE DERIVATIVES, GOLD, IONS, IR spectroscopy, MOLECULAR-STRUCTURE, NMR, NOBLE-METAL CATIONS, PALLADIUM(II), SILVER(II), SPECTROSCOPY, SUPER ACIDS, UNDECAFLUORODIANTIMONATE(V), X-RAY CRYSTAL STRUCTURES},
	isbn = {0022-1139},
	url = {<Go to ISI>://A1995RD58200007},
	author = {Aubke, F.}
}
@article {3277,
	title = {GUEST DYNAMICS IN CARCEPLEXES - A H-2 NMR-STUDY},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {91},
	number = {22},
	year = {1995},
	note = {ISI Document Delivery No.: TF186Times Cited: 8Cited Reference Count: 24},
	month = {Nov},
	pages = {4127-4131},
	type = {Article},
	abstract = {Solid-state H-2 NMR powder spectra and T-1 longitudinal relaxation data have been collected for carceplexes containing benzene and acetonitrile guest molecules. Analysis of the data suggests that benzene rotates rapidly about its C-6 axis with an activation energy of 25.8 +/- 0.4 kJ mol(-1). In addition, it reorients about the C-4 axis of the carceplex cavity with a rate (ca. 10(6)-10(7) s(-1)) that is in the intermediate regime on the H-2 NMR spectral timescale in the temperature range T = 310-400 K. Lineshape simulations suggest that this reorientation has less than four-fold symmetry owing to unequal site populations, probably a reflection of the deviation from C-4 symmetry of the carceplex geometry. Acetonitrile reorients rapidly (much greater than 10(5) s(-1)) about a four-fold symmetric axis for T greater than or equal to 181 K.},
	keywords = {benzene, COMPLEXATION, MOTIONS, RESONANCE LINE-SHAPES, SOLIDS, SPECTROSCOPY},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1995TF18600015},
	author = {Chopra, N. and Chapman, R. G. and Chuang, Y. F. and Sherman, J. C. and Burnell, E. E. and Polson, J. M.}
}
@article {3237,
	title = {LASER-INDUCED FLUORESCENCE OF GASEOUS VANADIUM METHYLIDYNE, VCH - A TRIATOMIC ORGANOMETALLIC MOLECULE},
	journal = {Journal of the American Chemical Society},
	volume = {117},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: QH930Times Cited: 18Cited Reference Count: 14},
	month = {Feb},
	pages = {2096-2097},
	type = {Note},
	keywords = {COMPLEXES, CUOH, SPECTROSCOPY, SYSTEM, TRANSITION-METAL},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1995QH93000025},
	author = {Barnes, M. and Hajigeorgiou, P. G. and Kasrai, R. and Merer, A. J. and Metha, G. F.}
}
@article {3309,
	title = {ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: QH967Times Cited: 32Cited Reference Count: 54},
	month = {Feb},
	pages = {3312-3321},
	type = {Article},
	keywords = {BASIS-SETS, CORRELATED, DIPOLE MOMENT DERIVATIVES, HARTREE-FOCK LIMIT, HYPERFINE-STRUCTURE, NEON, ORBITALS, POLARIZABILITIES, SPECTROSCOPY, VALENCE, VIBRATIONAL FREQUENCIES, WAVEFUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QH96700033},
	author = {Duffy, P. and Chong, D. P. and Dupuis, M.}
}
@article {3571,
	title = {PULSED-BEAM MICROWAVE FOURIER-TRANSFORM MEASUREMENTS ON ISOTOPICALLY SUBSTITUTED VAN-DER-WAALS DIMER NE-OCS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {169},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QD984Times Cited: 12Cited Reference Count: 23},
	month = {Feb},
	pages = {542-554},
	type = {Article},
	abstract = {Pure rotational spectra of seven isotopomers of Ne-OCS (Ne-OCS, Ne-22-OCS, Ne-21-OCS, Ne-(OCS)-O-18, Ne-(OCS)-C-13, Ne-(OCS)-S-34, and Ne-(OCS)-S-33) have been investigated using a pulsed jet cavity microwave Fourier transform spectrometer. Rotational and centrifugal distortion constants have been determined for all species, as well as the nuclear quadrupole coupling constants of S-33 and Ne-21 in Ne-(OCS)-S-33 and Ne-21-OCS, respectively. Harmonic force field analyses have been performed which account for the Variations in the distortion constants between the isotopomers. Effective and ground state average structures have been obtained and are discussed in light of the nuclear quadrupole coupling constants and of dipole moment measurements. The determined coupling constants have provided a means of comparing the effects of perturbation of the electronic structures of both constituents upon complexation. An electrostatic model has been applied to calculate the Ne-21 coupling constants and a possible source of their disagreement with experiment is discussed. (C) 1995 Academic Press, Inc.},
	keywords = {AR, COMPLEXES, DIPOLE-MOMENTS, FORCE-FIELD, INFRARED-ABSORPTION, KR, KR-83, QUADRUPOLE, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QD98400022},
	author = {Xu, Y. J. and Gerry, M. C. L.}
}
@article {3312,
	title = {SIMULATION OF THE VALENCE X-RAY PHOTOELECTRON-SPECTRA OF 16 POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE MODEL MOLECULES},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {68},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QP061Times Cited: 17Cited Reference Count: 40},
	month = {Feb},
	pages = {528-538},
	type = {Article},
	abstract = {The HAM/3 method was used to provide a better assignment of the valence X-ray photoelectron spectra of 16 polymers involving nitrogen, oxygen, fluorine, a glucose unit, and a benzene nucleus using the monomer, dimer or trimer model molecules without consideration of the contraction factor of the energy scale. The calculated A1 K alpha photoelectron spectra were obtained using Gaussian functions of a fixed approximate linewidth, 0.10 I-k and I-k=I-k{\textquoteright}-WD, where I-K{\textquoteright} is the vertical ionization potential of each MO and WD is an approximate shift to account for the work function of the sample and other energy (polarization energy and so on) effects. We assumed that WD corresponds to the shift that we must apply before we can compare the calculated spectrum for the single model molecule with the observed spectrum for the solid. The approximate linewidth corresponds to the experimental result that the inner valence spectra are broader. The theoretical spectra showed good agreement with the spectra of the polymers observed between 0-40 eV.},
	keywords = {CO2, CORE, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, HAM-3, N2O, POLYOXYMETHYLENE, SPECTROSCOPY, XPS SPECTRA},
	isbn = {0009-2673},
	url = {<Go to ISI>://A1995QP06100014},
	author = {Endo, K. and Inoue, C. and Kaneda, Y. and Aida, M. and Kobayashi, N. and Chong, D. P.}
}
@article {3413,
	title = {Spatially resolved temperature measurements in a furnace atomization plasma excitation spectrometry source},
	journal = {Spectrochimica Acta Part B-Atomic Spectroscopy},
	volume = {50},
	number = {11},
	year = {1995},
	note = {ISI Document Delivery No.: TM056Times Cited: 12Cited Reference Count: 25},
	month = {Sep},
	pages = {1395-1408},
	type = {Article},
	abstract = {Spatially resolved atomic emission intensities from helium, and molecular emission intensities from OH and N-2(+) have been measured in a furnace atomization plasma excitation spectrometry (FAPES) source. He I emission at 388.86 nm was used to monitor the spatial structure of the plasma in the source while increasing the radio frequency (r.f.) power applied to its center electrode. At higher r.f. power the He I emission intensity increased significantly while its spatial structure remained relatively unchanged. The He I emission was found to be most intense adjacent to the center electrode. Some less intense emission was observed adjacent to the graphite cuvette wall and some very weak emission was seen throughout the volume of the source. These observations suggest that the FAPES source operates as an r.f. glow discharge. Emission intensities from the OH (0-0) rotational A (2) Sigma(+) {\textendash}> X (2) Pi(i) and N-2(+) (0-0) rotational B (2) Sigma(u)(+) {\textendash}> X (2) Sigma(g)(+) bands were used to monitor the effects of increasing the r.f. power applied to the center,electrode of the source. From these measurements, rotational temperatures for these molecules were calculated. The intensity measurements showed that there is a significant thermal gradient in the source with OH rotational temperatures ranging between 680 and 1050 K and N-2(+) rotational temperatures ranging between 580 and 1920 K with 60 W r.f. power applied to the center electrode. At higher r.f. powers there is an increase in rotational temperatures and an increase in the dissociation of molecular species in the FAPES source. Lead excitation temperatures were calculated using the line ratio method by measuring the emission of the Pb I 280.119 and 283.306 nm lines at different r.f. powers. The temperature was found to increase monotonically with r.f. power over the range of 35 to 75 W.},
	keywords = {EMISSION-SPECTROMETRY, FAPES, LEAD, rotational temperature, SPECTROSCOPY},
	isbn = {0584-8547},
	url = {<Go to ISI>://A1995TM05600009},
	author = {LeBlanc, C. W. and Blades, M. W.}
}
@article {3488,
	title = {A STRUCTURAL STUDY OF PD/CU(100) SURFACE ALLOYS},
	journal = {Surface Science},
	volume = {337},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: RQ749Times Cited: 33Cited Reference Count: 54},
	month = {Aug},
	pages = {79-91},
	type = {Article},
	abstract = {The structures formed by one-half and one monolayer (ML) of Pd evaporated onto Cu(100) at 300 K were studied by low energy electron diffraction (LEED), medium energy ion scattering (MEIS), thermal desorption spectroscopy (TDS), and embedded atom method (EAM) calculations. In the half monolayer case, the LEED I(E) curves are consistent with the established c(2 x 2) surface alloy model. The MEIS data, however, suggest that a fraction of the Pd (similar to 1/4) is in {\textquoteright}{\textquoteright}second layer{\textquoteright}{\textquoteright} sites, in agreement with previous LEIS, TDS and XPS forward scattering measurements. The EAM simulations support the formation of alloy islands, providing a mechanism for the covering of some Pd atoms. As the deposition proceeds, however, this island formation is indicated to occur preferentially over clean copper. In the one monolayer case, a p(2 x 2)-p4g LEED pattern is observed. Analysis of the I(E) curves suggests that this arises from (100) Pd packed above the c(2 x 2) alloy. EAM calculations confirm the stability of this model. Evidence from MEIS and TDS, however, shows that the one monolayer surface as prepared in this work is inhomogeneous. c(2 x 2) and Cu rich surface domains exist in addition to those having the p4g Pd/c(2 x 2)PdCu structure.},
	keywords = {(MEIS), ABSORPTION FINE-STRUCTURE, ADSORPTION, CU(100), DIFFRACTION, GROWTH, HYDROGEN, ION-SCATTERING, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW-ENERGY ELECTRON, MEDIUM ENERGY ION SCATTERING, molecular dynamics, RECONSTRUCTION, SPECTROSCOPY, surface structure, THERMAL DESORPTION, ULTRATHIN PD FILMS},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995RQ74900017},
	author = {Pope, T. D. and Vos, M. and Tang, H. T. and Griffiths, K. and Mitchell, I. V. and Norton, P. R. and Liu, W. and Li, Y. S. and Mitchell, K. A. R. and Tian, Z. J. and Black, J. E.}
}
@article {3340,
	title = {STRUCTURE, HARMONIC FORCE-FIELD AND HYPERFINE COUPLING-CONSTANTS OF NITROSYL CHLORIDE},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {91},
	number = {19},
	year = {1995},
	note = {ISI Document Delivery No.: TA547Times Cited: 8Cited Reference Count: 43},
	month = {Oct},
	pages = {3347-3355},
	type = {Article},
	abstract = {The pure rotational spectra of five isotopic species of nitrosyl chloride were measured using a cavity pulsed microwave Fourier-transform spectrometer. Some a-type transitions of all five isotopomers, and some weak b-type transitions of four of these isotopomers were measured in the 4-26 GHz frequency range. Precise values for the rotational constants and the quartic centrifugal distortion constants were obtained. The rotational constants were used in structure determinations and the centrifugal distortion constants were used in a refinement of the harmonic general valence force field. A harmonic central valence force field was also calculated. Hyperfine structure in these transitions arising from quadrupole and spin-rotation coupling interactions was also observed. Diagonal and off-diagonal quadrupole coupling constants and diagonal spin-rotation coupling constants of both the chlorine and nitrogen nuclei were determined. The principal quadrupole coupling constants were evaluated and used to calculate the approximate ionic character of the N-Cl bond. The spin-rotational coupling constants were used to calculate the diamagnetic shielding factor for the nitrogen nucleus; the magnitude of this value indicates a fairly ionic N-Cl bond.},
	keywords = {CL-35, EQUILIBRIUM STRUCTURE, FLUORIDE, INFRARED-SPECTRA, MILLIMETER-WAVE, MOLECULAR-STRUCTURE, N-14, PARAMETERS, SPECTROSCOPY},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1995TA54700004},
	author = {Gatehouse, B. and Muller, H. S. P. and Heineking, N. and Gerry, M. C. L.}
}
@article {3161,
	title = {CHARACTERISTICS OF BACKPROPAGATION NEURAL NETWORKS EMPLOYED IN THE IDENTIFICATION OF NEUROTRANSMITTER RAMAN-SPECTRA},
	journal = {Applied Spectroscopy},
	volume = {48},
	number = {1},
	year = {1994},
	note = {ISI Document Delivery No.: MU524Times Cited: 18Cited Reference Count: 18},
	month = {Jan},
	pages = {50-57},
	type = {Article},
	abstract = {We have shown that neural networks are capable of accurately identifying the Raman spectra of aqueous solutions of small-molecule neurotransmitters. It was found that the networks performed optimally when the ratio of the number of hidden nodes to the number of input nodes was 0.16, that network accuracy increased with the number of input layer nodes, and that input features influenced the abilities of networks to discriminate or generalize between spectra. Furthermore, networks employing sine transfer functions for their hidden layers trained faster and were better at discriminating between closely related spectra, but they were less tolerant of spectral distortions than the networks using sigmoid transfer functions. The latter type of network produced superior results where generalization between spectra was required.},
	keywords = {artificial neural networks, BACKPROPAGATION NETWORKS, DISCRIMINATION, GENERALIZATION, NEUROTRANSMITTERS, RAMAN SPECTRA, SPECTROSCOPY, TRANSFER FUNCTION, UV RESONANCE RAMAN},
	isbn = {0003-7028},
	url = {<Go to ISI>://A1994MU52400011},
	author = {Schulze, H. G. and Blades, M. W. and Bree, A. V. and Gorzalka, B. B. and Greek, L. S. and Turner, R. F. B.}
}
@article {3161,
	title = {CHARACTERISTICS OF BACKPROPAGATION NEURAL NETWORKS EMPLOYED IN THE IDENTIFICATION OF NEUROTRANSMITTER RAMAN-SPECTRA},
	journal = {Applied Spectroscopy},
	volume = {48},
	number = {1},
	year = {1994},
	note = {ISI Document Delivery No.: MU524Times Cited: 18Cited Reference Count: 18},
	month = {Jan},
	pages = {50-57},
	type = {Article},
	abstract = {We have shown that neural networks are capable of accurately identifying the Raman spectra of aqueous solutions of small-molecule neurotransmitters. It was found that the networks performed optimally when the ratio of the number of hidden nodes to the number of input nodes was 0.16, that network accuracy increased with the number of input layer nodes, and that input features influenced the abilities of networks to discriminate or generalize between spectra. Furthermore, networks employing sine transfer functions for their hidden layers trained faster and were better at discriminating between closely related spectra, but they were less tolerant of spectral distortions than the networks using sigmoid transfer functions. The latter type of network produced superior results where generalization between spectra was required.},
	keywords = {artificial neural networks, BACKPROPAGATION NETWORKS, DISCRIMINATION, GENERALIZATION, NEUROTRANSMITTERS, RAMAN SPECTRA, SPECTROSCOPY, TRANSFER FUNCTION, UV RESONANCE RAMAN},
	isbn = {0003-7028},
	url = {<Go to ISI>://A1994MU52400011},
	author = {Schulze, H. G. and Blades, M. W. and Bree, A. V. and Gorzalka, B. B. and Greek, L. S. and Turner, R. F. B.}
}
@article {2983,
	title = {COMPARISON OF SHORT-RANGE INTERACTIONS IN NEMATIC LIQUID-CRYSTALS - A H-2-NMR STUDY OF 5CB-D(19) AS A SOLUTE},
	journal = {Liquid Crystals},
	volume = {17},
	number = {4},
	year = {1994},
	note = {ISI Document Delivery No.: PH470Times Cited: 4Cited Reference Count: 42},
	month = {Oct},
	pages = {457-485},
	type = {Article},
	abstract = {Previous studies using dideuterium as a solute have demonstrated the importance for orientation of the interaction between the solute molecular quadrupole moment and the average electric field gradient present in liquid crystals. With the aim of learning about additional orientational mechanisms, we have studied the temperature dependence of the H-2-NMR spectra of the liquid crystal 5CB-d(19) as the solute in three liquid crystal mixtures: 55 wt \% 1132/EBBA, 56.5 wt \% 1132/EBBA and 70 wt \% 5CB/EBBA. In these mixtures, the contribution from the environment to the average electric field gradient at the H-2 nucleus of dideuterium is zero. The spectra of 5CB-d(19) in the mixtures 55 wt \% 1132/EBBA and 56.5 wt \% 1132/EBBA are equivalent, but are different from those in 70 wt \% 5CB/EBBA. The spectra of 5CB in 55 wt \% 1132/EBBA and 70 wt \% 5CB/EBBA are analysed using two different models for the short range potential, and parameters of the models are used to compare the potentials in the different mixtures. For a given spectral splitting of the chain C-1 deuteron, the reduced short range potential is the same in all three mixtures studied. The spectral differences observed are a consequence of different nematic-isotropic phase transition temperatures combined with the effect of trans/gauche-isomerization in the hydrocarbon chain.},
	keywords = {BINARY-MIXTURES, EQUILIBRIUM, FLEXIBILITY, MAGNETIC-RESONANCE, MOLECULAR-STRUCTURE, MULTIPLE-QUANTUM NMR, NORMAL-BUTANE, orientational order, RAMAN-SPECTRA, SPECTROSCOPY},
	isbn = {0267-8292},
	url = {<Go to ISI>://A1994PH47000001},
	author = {Chandrakumar, T. and Zimmerman, D. S. and Bates, G. S. and Burnell, E. E.}
}
@article {2983,
	title = {COMPARISON OF SHORT-RANGE INTERACTIONS IN NEMATIC LIQUID-CRYSTALS - A H-2-NMR STUDY OF 5CB-D(19) AS A SOLUTE},
	journal = {Liquid Crystals},
	volume = {17},
	number = {4},
	year = {1994},
	note = {ISI Document Delivery No.: PH470Times Cited: 4Cited Reference Count: 42},
	month = {Oct},
	pages = {457-485},
	type = {Article},
	abstract = {Previous studies using dideuterium as a solute have demonstrated the importance for orientation of the interaction between the solute molecular quadrupole moment and the average electric field gradient present in liquid crystals. With the aim of learning about additional orientational mechanisms, we have studied the temperature dependence of the H-2-NMR spectra of the liquid crystal 5CB-d(19) as the solute in three liquid crystal mixtures: 55 wt \% 1132/EBBA, 56.5 wt \% 1132/EBBA and 70 wt \% 5CB/EBBA. In these mixtures, the contribution from the environment to the average electric field gradient at the H-2 nucleus of dideuterium is zero. The spectra of 5CB-d(19) in the mixtures 55 wt \% 1132/EBBA and 56.5 wt \% 1132/EBBA are equivalent, but are different from those in 70 wt \% 5CB/EBBA. The spectra of 5CB in 55 wt \% 1132/EBBA and 70 wt \% 5CB/EBBA are analysed using two different models for the short range potential, and parameters of the models are used to compare the potentials in the different mixtures. For a given spectral splitting of the chain C-1 deuteron, the reduced short range potential is the same in all three mixtures studied. The spectral differences observed are a consequence of different nematic-isotropic phase transition temperatures combined with the effect of trans/gauche-isomerization in the hydrocarbon chain.},
	keywords = {BINARY-MIXTURES, EQUILIBRIUM, FLEXIBILITY, MAGNETIC-RESONANCE, MOLECULAR-STRUCTURE, MULTIPLE-QUANTUM NMR, NORMAL-BUTANE, orientational order, RAMAN-SPECTRA, SPECTROSCOPY},
	isbn = {0267-8292},
	url = {<Go to ISI>://A1994PH47000001},
	author = {Chandrakumar, T. and Zimmerman, D. S. and Bates, G. S. and Burnell, E. E.}
}
@article {3094,
	title = {EFFECT OF CYSTEINE ON THE SPECIATION OF ARSENIC BY USING HYDRIDE GENERATION ATOMIC-ABSORPTION SPECTROMETRY},
	journal = {Analytica Chimica Acta},
	volume = {285},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MV474Times Cited: 61Cited Reference Count: 41},
	month = {Jan},
	pages = {277-285},
	type = {Article},
	abstract = {The use of hydride generation techniques for arsenic species is pH dependent. Identical responses can not be obtained from arsenite, arsenate, monomethylarsonic acid (MMAA) and dimethylarsinic acid (DMAA) when the same acid concentration is used. Thus some methods commonly used for the direct determination of total arsenic under compromised conditions are subject to error. This error is eliminated by the addition of 2\% cysteine to samples prior to hydride generation. In the presence of cysteine the optimum condition for the determination of these arsenic species is in the same range, and a single arsenic species can be used for calibration. This finding is applied to the determination of arsenic in human urine by using flow injection, hydride generation, and atomic absorption spectrometry methodology. The effect of cysteine and thioglycerol is reported in detail, and it is proposed that arsenate, MMAA and DMAA all in the As(V) state, are reduced to the As(III) state as organo-sulfur-arsenic(III) compounds through the reaction between the arsenic species and the thiol. These products, organosulfur derivatives of arsenic(III), easily react with tetrahydroborate(III) under similar conditions to afford the arsines without interference from cysteine. Non-thiol-containing amino acids such as methionine, glycine and histidine do not react with arsenic species in this way, and therefore they do not affect the pH dependence of the generation of arsenic hydride species.},
	keywords = {AMOUNTS, ANTIMONY, ARSENIC SPECIATION, ATOMIC ABSORPTION SPECTROMETRY, CHROMATOGRAPHY, CYSTEINE, EMISSION-SPECTROMETRY, ENVIRONMENT, FLOW INJECTION, HUMAN URINE, HYDRIDE GENERATION, INTERFERENCE REDUCTION, L-CYSTINE, NATURAL-WATERS, selenium, SPECTROSCOPY, TIN, TRACE},
	isbn = {0003-2670},
	url = {<Go to ISI>://A1994MV47400004},
	author = {Le, X. C. and Cullen, W. R. and Reimer, K. J.}
}
@article {2946,
	title = {HYPERFINE-STRUCTURE IN HIGH-SPIN MULTIPLICITY ELECTRONIC STATES - ANALYSIS OF THE B(4)PI-X(4)SIGMA(-) TRANSITION OF GASEOUS NBO},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: NH846Times Cited: 38Cited Reference Count: 57},
	month = {May},
	pages = {6240-6262},
	type = {Article},
	abstract = {The (0,0) band of the B (II)-I-4-X (4) Sigma(-) transition of NbO, near 6600 Angstrom, has been analyzed from spectra taken at sub-Doppler resolution. The transition is notable for the great width of its Nb nuclear hyperfine structure, which is caused principally by the unpaired 5s sigma electron in the ground state interacting with the large magnetic moment of the(41)(93) Nb nucleus (1=9/2). A fit to the ground-state combination differences, including four very precise microwave lines measured by Suenram et al. [J. Mol. Spectrosc. 148, 114 (1991)], has given a comprehensive set of rotational, spin, and hyperfine parameters. Prominent among these are the third-order spin-orbit distortions of the spin-rotation interaction and the Fermi contact interaction, which are large and well. determined, reflecting different degrees of spin-orbit contamination of the the (4) Sigma(1/2) and (4) Sigma(3/2) components of the ground state. The delta(2) pi B (II)-I-4 state was hard to fit, for a number of reasons. First, its spin-orbit structure is asymmetric, because of strong perturbations by a (II)-I-2 state which has been identified in this work, from among the various weak bands in the NbO spectrum near 7000 Angstrom; the result is that many high order centrifugal distortion terms are needed in an effective Hamiltonian model for the rotation. Second, the hyperfine structure is perturbed, not only by this (II)-I-2 state, but by distant Sigma and Delta states at higher energy. The delta(2) sigma* C (4) Sigma(-) State at 21 350 cm(-1) appears to be one of these. The distant states generate large apparent nuclear spin-rotation interactions, both within and between the Lambda components of the II state, as a result of cross terms between matrix elements of the operators -2BJ.L and aI.L. Similar cross terms arising from the operators AL.S and aI.L produce corrections to the Fermi contact matrix elements and are responsible for the unexpected negative sign of the magnetic hyperfine parameter d. The {\textquoteright}{\textquoteright}off-diagonal{\textquoteright}{\textquoteright} quadrupole parameter e(2)Qq(2) is very large, and causes some of the higher J line shapes of the B-X system to be noticeably asymmetric at Doppler limited resolution; its value is consistent with the electron configuration of the B (II)-I-4 state being delta(2) pi.},
	keywords = {EMISSION-SPECTRUM, FOURIER-TRANSFORM SPECTROSCOPY, LASER, LINEAR MOLECULES, ORBIT DISTORTION, PARAMETERS, QUARTET, ROTATIONAL STRUCTURE, SPECTROSCOPY, SYSTEM, VO},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NH84600016},
	author = {Adam, A. G. and Azuma, Y. and Barry, J. A. and Merer, A. J. and Sassenberg, U. and Schroder, J. O. and Cheval, G. and Femenias, J. L.}
}
@article {3029,
	title = {MICROMORPHOLOGICAL AND C-13 NMR CHARACTERIZATION OF A HUMIC, LIGNIC, AND HISTIC FOLISOL FROM BRITISH-COLUMBIA},
	journal = {Canadian Journal of Soil Science},
	volume = {74},
	number = {1},
	year = {1994},
	note = {ISI Document Delivery No.: NG042Times Cited: 9Cited Reference Count: 39},
	month = {Feb},
	pages = {1-15},
	type = {Article},
	abstract = {The thick folic (mainly upland forest) materials (> 40 cm of accumulated organic material) that occur in the Coastal Western Hemlock Biogeoclimatic Zone in British Columbia have not been described with regard to the spatial interrelationships of the soil constituents in context with the chemical composition of the different horizons. Micromorphological assessment and solid-state C-13 NMR were used to characterize the accumulated folic materials from a Lignic Folisol (northern Vancouver Island), Histic Folisol (Prince Rupert, BC) and a Humic Folisol (Queen Charlotte Islands, BC). Micromorphology provided information on the spatial relationships of the soil constituents and C-13 NMR provided data on the chemical components of the folic materials. Soil faunal activity, primarily from mites, was the dominant soil-forming process observed in the organic horizons of the Folisols, being especially prominent in the Lignic Folisol with the breakdown of woody materials. Solid state C-13 CPMAS NMR spectra facilitated distinguishing three main types of horizons: (1) Horizons derived from accumulated residues (L, Fr, and Hr) showing higher carbohydrate-like C and O-alkyl C values and lower total aromatics; (2) Horizons with advanced decomposition (Hr2, Oh1, and Hd) which were higher in alkyl C; and (3) Horizons derived from ligneous material (Fw and Hdw) where carbohydrate-like C was less than total aromatic C. Implications for adequate nutrient content and forest growth were inferred from the observed micromorphology and chemical composition of the folic materials.},
	keywords = {C-13 NMR, CHEMICAL-COMPOSITION, DECOMPOSITION, FAUNAL ACTIVITY, FOLISOL, FOREST SOILS, IONIZATION MASS-SPECTROMETRY, IR, LITTER, MICROMORPHOLOGY, NITROGEN, NUCLEAR-MAGNETIC-RESONANCE, ORGANIC-MATTER, SPECTROSCOPY},
	isbn = {0008-4271},
	url = {<Go to ISI>://A1994NG04200001},
	author = {Fox, C. A. and Preston, C. M. and Fyfe, C. A.}
}
@article {3155,
	title = {A MULTIPLE-QUANTUM H-1-NMR STUDY OF PARTIALLY ORIENTED BIPHENYLENE},
	journal = {Journal of Magnetic Resonance Series A},
	volume = {106},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: MX197Times Cited: 23Cited Reference Count: 23},
	month = {Feb},
	pages = {223-228},
	type = {Article},
	keywords = {MOLECULES, SOLVENTS, SPECTRA, SPECTROSCOPY},
	isbn = {1064-1858},
	url = {<Go to ISI>://A1994MX19700011},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {2996,
	title = {SUB-DOPPLER SPECTROSCOPY OF THIOFORMALDEHYDE - EXCITED-STATE PERTURBATIONS AND EVIDENCE FOR ROTATION-INDUCED VIBRATIONAL MIXING IN THE GROUND-STATE},
	journal = {Journal of Chemical Physics},
	volume = {101},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: PP519Times Cited: 9Cited Reference Count: 50},
	month = {Nov},
	pages = {7300-7310},
	type = {Article},
	abstract = {High-resolution intracavity dye laser spectroscopy has been used to obtain sub-Doppler spectra of transitions to 350 rotational levels in the 4(0)(1) band of the ($) over tilde A (1)A(2)-($) over tilde X (1)A(1) electronic transition of thioformaldehyde. Ground state combination differences from the sub-Doppler spectra, combined with microwave and infrared data, have been used to improve the ground state rotational and centrifugal distortion constants of H2CS. The upper state shows a remarkable number of perturbations. The largest of these are caused by nearby triplet levels, with matrix elements of 0.05-0.15 cm(-1). A particularly clear singlet-triplet avoided crossing in K-a{\textquoteright} = 7 has been shown to be caused by interaction with the F-1 component of the 3(1)6(2) vibrational level of the ($) over tilde a (3)A(2) state. At least 53\% of the S-1 levels show evidence of very small perturbations by high rovibronic levels of the ground state. The number of such perturbations is small at low J, but increases rapidly beyond J=5 such that 40\%-80\% of the observed S-1 levels of any given J are perturbed by ground state levels. Model calculations show that the density and J dependence of the number of perturbed levels can be explained if there is extensive rotation-induced mixing of the vibrational levels in the ground state.},
	keywords = {ANTICROSSING SPECTROSCOPY, HIGH ROVIBRONIC LEVELS, HIGH-RESOLUTION, LASER, LEVEL, OPTICAL DOUBLE-RESONANCE, POLYATOMIC-MOLECULES, POTENTIAL-ENERGY, PYROLYSIS JET SPECTROSCOPY, QUANTUM BEAT SPECTROSCOPY, SINGLET-TRIPLET PERTURBATIONS, SPECTROSCOPY, SURFACES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994PP51900012},
	author = {Clouthier, D. J. and Huang, G. and Adam, A. G. and Merer, A. J.}
}
@article {2762,
	title = {FUNDAMENTAL-ASPECTS OF FT-ICR AND APPLICATIONS TO CHEMISTRY},
	journal = {Hyperfine Interactions},
	volume = {81},
	number = {1-4},
	year = {1993},
	note = {ISI Document Delivery No.: MN873Times Cited: 2Cited Reference Count: 29},
	pages = {171-178},
	type = {Article},
	abstract = {Fourier transform ion cyclotron resonance (FT-ICR) spectroscopy, a modem form of mass spectrometry whose advantages were first demonstrated in our laboratory in 1974, is characterized by ultrahigh mass resolution, wide mass range, high speed and automatic mass calibration. Together with the FT-ICR double resonance experiment, these advantages make FT-ICR a powerful technique for studying complex ion/molecule reaction pathways and for general problems in analytical mass spectrometry. In addition, the high resolution principles of FT-ICR have been widely adopted around the world for precise mass measurements of nuclides.},
	keywords = {GAS-PHASE, ION-CYCLOTRON RESONANCE, ISOTOPES, PENNING-TRAP, SPECTROSCOPY, TRANSFORM MASS-SPECTROMETRY},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1993MN87300018},
	author = {Comisarow, M. B.}
}
@article {2823,
	title = {FURNACE ATOMIZATION PLASMA EXCITATION SPECTROMETRY - EFFECTS OF SODIUM-CHLORIDE AND SODIUM-NITRATE ON LEAD AND SILVER EMISSION},
	journal = {Journal of Analytical Atomic Spectrometry},
	volume = {8},
	number = {7},
	year = {1993},
	note = {ISI Document Delivery No.: ME197Times Cited: 9Cited Reference Count: 22},
	month = {Oct},
	pages = {955-959},
	type = {Article},
	abstract = {The effect of alkali halide and nitrate salts on the emission intensity from Ag and Pb, excited using furnace atomization plasma excitation spectrometry, has been studied. Compared with the emission signal obtained when there is no interferent, the presence of either NaNO3 or NaCl as a comcomitant in the sample causes an interference effect by decreasing the emission intensity over the power range 14-40 W.},
	keywords = {ATOMIC-ABSORPTION SPECTROMETRY, EASILY IONIZED ELEMENT, FAPES, FURNACE ATOMIZATION PLASMA EXCITATION SPECTROMETRY, GRAPHITE FURNACE, GRAPHITE-FURNACE, HELIUM PLASMA, INTERFERENCE, INTERFERENCES, PLATFORM, SPECTROSCOPY},
	isbn = {0267-9477},
	url = {<Go to ISI>://A1993ME19700005},
	author = {Hettipathirana, T. D. and Blades, M. W.}
}
@article {2811,
	title = {LASER ABLATION ION-TRAP MASS-SPECTROMETRY - ATOMIC AND MOLECULAR MASS-SPECTROMETRY OF METAL, CERAMIC AND POLYMER SAMPLES},
	journal = {Journal of Analytical Atomic Spectrometry},
	volume = {8},
	number = {2},
	year = {1993},
	note = {ISI Document Delivery No.: LB836Times Cited: 20Cited Reference Count: 19},
	month = {Mar},
	pages = {261-267},
	type = {Article},
	abstract = {A quadrupole ion trap was used to characterize metallic, ceramic and polymeric materials by using laser ablation directly inside the storage volume as a sampling and ionization method. A differentially pumped sample probe was utilized to facilitate sample changes and ion trap electrodes with extended hyperbolic surfaces were used to provide more uniform ion storage fields. The effects of sample surface preparation and laser fluence were investigated for stainless-steel samples.},
	keywords = {ATOMIC MASS SPECTROMETRY, CERAMIC AND POLYMERIC SAMPLES, desorption, ION TRAP, laser ablation, METALLIC, MOLECULAR MASS SPECTROMETRY, SPECTROSCOPY},
	isbn = {0267-9477},
	url = {<Go to ISI>://A1993LB83600011},
	author = {Gill, C. G. and Blades, M. W.}
}
@article {2882,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE AR-CO DIMER},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {12},
	year = {1993},
	note = {ISI Document Delivery No.: LG101Times Cited: 59Cited Reference Count: 28},
	month = {Jun},
	pages = {9399-9404},
	type = {Article},
	abstract = {Pure rotational spectra of four different isotopomers of the dimer Ar-CO have been investigated between 8 and 18 GHz using a pulsed beam cavity Fourier transform spectrometer. The spectra confirm that the complex is a prolate near-symmetric rotor with an essentially T-shaped structure, and that it undergoes large amplitude zero-point motion. It is shown that on the average the argon is closer to the oxygen than to the carbon. The transitions measured obey a-type selection rules with DELTAJ = + 1, DELTAK(a) = 0, and DELTAK(c) = + 1. For Ar-40-(CO)-C-13-O-16, transitions have been observed for K(a) = 0 and 1 with lower state J values of 1, 2, and 3. For Ar-40-(CO)-C-13-O-16, and Ar-40-(CO)-C-13-O-18, a similar series was measured, but only for Ka = 0. For Ar-40-(CO)-C-13-O-17, the O-17 quadrupole hyperfine pattern was resolved in the rotational transition J(KaKc) = 2(02)-1(01). Determinations have been made for rotational and centrifugal distortion constants, as well as for the 170 quadrupole coupling constant chi(aa). Effective values have been obtained for the length of the line from the center of mass of the CO subunit to the argon nucleus, and for the angle between this line and the CO bond.},
	keywords = {CARBON-MONOXIDE, CONSTANTS, DIPOLE-MOMENT, INFRARED-SPECTRUM, MOLECULAR-BEAM, PARAMETERS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LG10100019},
	author = {Ogata, T. and Jager, W. and Ozier, I. and Gerry, M. C. L.}
}
@article {2836,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE VAN-DER-WAALS COMPLEX KR-N2},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {10},
	year = {1993},
	note = {ISI Document Delivery No.: MH744Times Cited: 23Cited Reference Count: 50},
	month = {Nov},
	pages = {7510-7520},
	type = {Article},
	abstract = {Pure rotational transitions in the vibrational ground state of the van der Waals complex Kr-N2 have been measured using a cavity microwave Fourier transform spectrometer. For the isotopomers Kr-84-N-14(2), Kr-86-N-14(2), Kr-84-N-15(2), Kr-86-N-15(2) Kr-82-N-15(2) and Kr-83-N-15(2) a-type transitions with K(a) = 0 and 1 have been measured, confirming a C2v symmetry of the complex. A value for the N-14 nuclear quadrupole coupling constant in free nitrogen N-14(2) has been estimated from an analysis of the nuclear hyperfine structure in complexes of N-14(2). N-15 spin-rotation hyperfine structure could be observed and analyzed in the 2(1,2)-1(1,1) and 2(1,1)-1(1,0) rotational transitions of Kr-84-N-15(2). Rotational transitions of Kr-83-N-15(2) showed a nuclear hyperfine splitting due to Kr-83 with nuclear spin 9/2 which has been attributed to the weak bonding with N-15(2). For Kr-84-N-14-N-15 and Kr-86-N-14-N-15, only transitions involving energy levels with K(a) = 0 have been found.},
	keywords = {AR-HCN, ATOMS, DIPOLE-MOMENT, FIELD, HCN DIMER, J-DEPENDENCE, KR-83, MOLECULES, QUADRUPOLE COUPLING-CONSTANT, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MH74400024},
	author = {Jager, W. and Xu, Y. J. and Heineking, N. and Gerry, M. C. L.}
}
@article {2757,
	title = {PREDICTIONS OF ADIABATIC IONIZATION ENERGIES AND ELECTRON-AFFINITIES FOR CH3S AND CH2SH BY DENSITY FUNCTIONAL METHOD},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: KF406Times Cited: 15Cited Reference Count: 34},
	month = {Jan},
	pages = {759-760},
	type = {Note},
	keywords = {2ND-ROW COMPOUNDS, GAUSSIAN-1 THEORY, MOLECULAR-ENERGIES, PHOTOIONIZATION, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KF40600090},
	author = {Chong, D. P. and Ng, C. Y.}
}
@article {2712,
	title = {ROTATIONAL, FINE, AND HYPERFINE ANALYSES OF THE (0,0) BAND OF THE D(3)PI-X(3)DELTA SYSTEM OF VANADIUM MONONITRIDE},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: LU722Times Cited: 42Cited Reference Count: 45},
	month = {Sep},
	pages = {3288-3303},
	type = {Article},
	abstract = {The VN molecule has been produced in a molecular beam apparatus using a laser vaporization source and its D3PI-X3DELTA (0,0) band has been studied by laser-induced fluorescence at low (approximately 0.1 cm-1) and sub-Doppler resolution (approximately 0.004 cm-1). Lifetimes of single rotational levels of the D3PI0 component have been measured and interpreted. Rotational, fine, and hyperfine structures in six of the nine subbands possible for a 3PI <{\textendash} 3DELTA transition have been recorded. Both states exhibit a rapid transition from case (a) {\textendash}> case (b) coupling cases, manifested by reversals in the Lande patterns of the hyperfine structure. The data have been reduced to a set of 35 molecular constants using a modified case (a(beta)) effective Hamiltonian in which two additional magnetic hyperfine parameters are required for each state. The distortions in the hyperfine structure are due almost entirely to second-order spin-orbit interaction between states arising from the same configuration. Analysis of the derived parameters indicates that the X3DELTA state is well represented by the single electron configuration ... 8sigma2 3pi4 9sigma1 1delta1, in which the 9sigma molecular orbital (MO) is a V 4s-4p hybrid (88\% V 4s) and the 1delta MO is-a pure V 3d orbital; the dominant configuration for the D3PI state is ... 8sigma2 3pi4 1delta1 4pi1, in which the 4pi MO is an antibonding orbital composed of at most 82\% V 3dpi. The isoconfigurational a 1DELTA and e 1PI states are calculated to lie 3390 and 2200 cm-1 above their respective high spin companions. The lambda doubling in the D3PI0 component has been interpreted in terms of spin-orbit interactions with the B3SIGMA- and d1SIGMA+ states, both states arising from the ... 8sigma2 3pi4 1delta2 configuration; the d1SIGMA+ state is known [Simard, Masoni, and Hackett, J. Mol. Spectrosc. 136, 44 (1989)] to lie 102 cm-1 above D3PI0, while the B3SIGMA- state probably lies about 8000 cm-1 below.},
	keywords = {ABINITIO, ELECTRONIC EMISSION SYSTEM, MOLECULES, NIOBIUM NITRIDE, PARAMETERS, RESONANCE, SPECTROSCOPY, SPECTRUM, STATES, TIN},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LU72200017},
	author = {Balfour, W. J. and Merer, A. J. and Niki, H. and Simard, B. and Hackett, P. A.}
}
@article {2935,
	title = {ROTATIONAL SPECTRUM, STRUCTURE, AND CHLORINE NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF THE VANDERWAAL COMPLEX AR-CL2},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: KR111Times Cited: 62Cited Reference Count: 31},
	month = {Mar},
	pages = {3726-3731},
	type = {Article},
	abstract = {The pure rotational spectrum of the van der Waals complex Ar-Cl2 has been observed between 5 and 14 GHz using a Balle-Flygare type pulsed molecular beam microwave Fourier transform spectrometer. Ten a-type rotational transitions of Ar-Cl-35(2), as well as five a-type rotational transitions of the mixed isotopomer Ar-(ClCl)-Cl-35-Cl-37, have been assigned. The rotational constants and quartic centrifugal distortion constants have been determined. Unlike its isovalent linear isomer Ar-CIF, Ar-Cl2 has been found to be a T-shaped complex. This confirms the result from electronic spectroscopy and is in accord with the atom-atom additive model. The distance from the Ar nucleus to the center of mass of the Cl2 subunit has been calculated to be 3.7190 angstrom for Ar-Cl-35(2) and 3.7184 angstrom for Ar-(ClCl)-Cl-35-Cl-37, respectively. The van der Waals stretch and bend force constants, as well as their corresponding harmonic vibrational frequencies, have been derived and compared with the theoretically predicted values. The nuclear hyperfine splittings due to the two chlorine nuclei have been resolved and the coupling constants have been accurately determined. For Cl-35 these are (in MHz): chi(aa) = 54.8180(16), chi(bb) = -110.7131(19), chi(cc) = 55.8951(19) in Ar-Cl-35(2); and chi(aa) = 54.8407(27), chi(bb) = -110.706(20), chi(cc) = 55.866(20) in Ar-(ClCl)-Cl-35-Cl-37. For Cl-37 the values are chi(aa) = 43.2111(29), chi(bb) = -87.267(12), chi(cc) = 44.056(12) in Ar-(ClCl)-Cl-35-Cl-37. A value has been obtained for the nuclear quadrupole coupling constant in free diatomic chlorine.},
	keywords = {AR, HCN DIMER, HECL2, J-DEPENDENCE, MICROWAVE, MOLECULES, NECL2, SPECTROSCOPY, STATE, VIBRATIONAL PREDISSOCIATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KR11100017},
	author = {Xu, Y. J. and Jager, W. and Ozier, I. and Gerry, M. C. L.}
}
@article {2807,
	title = {SOLID-STATE DOUBLE-RESONANCE NMR EXPERIMENTS INVOLVING QUADRUPOLAR AND SPIN 1/2 NUCLEI},
	journal = {Journal of Physical Chemistry},
	volume = {97},
	number = {51},
	year = {1993},
	note = {ISI Document Delivery No.: MP905Times Cited: 101Cited Reference Count: 58},
	month = {Dec},
	pages = {13484-13495},
	type = {Article},
	abstract = {In this work we describe coherence-transfer and dipolar-dephasing double-resonance NMR experiments that demonstrate spatial proximity of quadrupolar and spin 1/2 nuclei (other than protons) in solids. These experiments exploit heteronuclear dipolar couplings, whose magnitudes are proportional to the inverse third power of the internuclear distance and are therefore extremely sensitive to the separation of the coupled spins. Coherence transfer through cross-polarization is observed in both directions between Al-27 (I = 5/2) and P-31 (I = 1/2) nuclei in the inorganic aluminophosphate framework systems VPI-5 and AlPO4-8, and an experimental investigation of the parameters controlling the efficiency of the transfer is presented. Dipolar-dephasing difference experiments, rotational-echo double-resonance (REDOR), and transferred-echo double-resonance (TEDOR) experiments under magic-angle spinning conditions are also demonstrated. Two-dimensional extensions of the cross-polarization and TEDOR experiments reveal the dipolar couplings between specific pairs of Al-27 and P-31 nuclei in two-dimensional correlation spectra, directly mapping connectivities from distinct sites with resolved NMR resonances.},
	keywords = {CROSS-POLARIZATION NMR, DOUBLE-ROTOR, MAGIC ANGLE, MAGNETIC-RESONANCE, MAS-NMR, MOLECULAR-SIEVE VPI-5, RESOLUTION, ROTATING SOLIDS, SPECTRA, SPECTROSCOPY},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1993MP90500012},
	author = {Fyfe, C. A. and Mueller, K. T. and Grondey, H. and Wongmoon, K. C.}
}
@article {2787,
	title = {STUDY OF TRANSITION-STATE METHODS IN THE CALCULATION OF VERTICAL IONIZATION-POTENTIALS BY LOCAL-DENSITY APPROXIMATION},
	journal = {Organic Mass Spectrometry},
	volume = {28},
	number = {4},
	year = {1993},
	note = {ISI Document Delivery No.: LB163Times Cited: 37Cited Reference Count: 56},
	month = {Apr},
	pages = {321-326},
	type = {Article},
	abstract = {The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ionization potentials of the valence electrons of nine small molecules from experiment is 0.4 eV, which compares well with previous ab initio post-Hartree-Fock and semi-empirical HAM/3 calculations. The efficient methods were then used to calculate 68 ionization potentials of sixteen 22-electron molecules, with results of similar quality.},
	keywords = {KOOPMANS THEOREM, MOLECULES, PERTURBATION CORRECTIONS, PHOTOELECTRON-SPECTRA, SPECTROSCOPY, X-RAY},
	isbn = {0030-493X},
	url = {<Go to ISI>://A1993LB16300008},
	author = {Duffy, P. and Chong, D. P.}
}
@article {7238,
	title = {COHERENCE TRANSFER INVOLVING QUADRUPOLAR NUCLEI IN SOLIDS - AL-27-REVERSIBLE-ARROW-P-31 CROSS-POLARIZATION NMR IN THE MOLECULAR-SIEVE VPI-5},
	journal = {Journal of the American Chemical Society},
	volume = {114},
	number = {14},
	year = {1992},
	note = {ISI Document Delivery No.: JB980Times Cited: 57Cited Reference Count: 36},
	month = {Jul},
	pages = {5876-5878},
	type = {Note},
	keywords = {AL-27, ANGLE, ECHO DOUBLE-RESONANCE, HIGH-RESOLUTION NMR, MAGIC, MAGNETIC-RESONANCE, PROTON, SPECTROSCOPY},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1992JB98000069},
	author = {Fyfe, C. A. and Grondey, H. and Mueller, K. T. and Wongmoon, K. C. and Markus, T.}
}
@article {7174,
	title = {COMPARISONS BETWEEN A GRIMM-TYPE GLOW-DISCHARGE AND A JET-ASSISTED GLOW-DISCHARGE SOURCE VIEWED AXIALLY AND LATERALLY},
	journal = {Spectrochimica Acta Part B-Atomic Spectroscopy},
	volume = {47},
	number = {13},
	year = {1992},
	note = {ISI Document Delivery No.: JY641Times Cited: 10Cited Reference Count: 29},
	month = {Nov},
	pages = {1435-1446},
	type = {Article},
	abstract = {Comparisons have been made between three types of glow discharge with regard to analytical performance. These glow discharge types include a Grimm-type glow discharge, a jet-assisted glow discharge viewed axially to the jet-assisted plasma plume and the same discharge viewed laterally 25 mm from the sample surface where its characteristics are sufficiently different to warrant re-classification. The axially viewed, jet-assisted glow discharge provides the highest detection power, but laterally viewing allows the potential for greater dynamic range, greater freedom from spectral interferences and a detection power comparable to the Grimm-type glow discharge. This makes lateral viewing of the jet-assisted plasma plume attractive for simultaneous multi-element applications.},
	keywords = {ATOMIC-ABSORPTION SPECTROMETRY, ATOMIZATION, CATHODIC-SPUTTERING ATOMIZER, cell, LAMP, SAMPLES, SPECTROSCOPY},
	isbn = {0584-8547},
	url = {<Go to ISI>://A1992JY64100002},
	author = {Banks, P. R. and Blades, M. W.}
}
@article {7239,
	title = {DIPOLAR DEPHASING BETWEEN QUADRUPOLAR AND SPIN-1/2 NUCLEI - REDOR AND TEDOR NMR EXPERIMENTS ON VPI-5},
	journal = {Chemical Physics Letters},
	volume = {199},
	number = {1-2},
	year = {1992},
	note = {ISI Document Delivery No.: JV107Times Cited: 64Cited Reference Count: 21},
	month = {Oct},
	pages = {198-204},
	type = {Article},
	abstract = {In this work we examine the use of dipolar-dephasing magic-angle spinning NMR to study mixed pairs of quadrupolar and spin-1/2 nuclei in solids. Dipolar connectivities are examined in both directions between the Al-27(I=5/2) and P-31(I=1/2) spins in the very large pore aluminophosphate VPI-5, which is considered representative of a range of inorganic framework materials. Rotational-echo double-resonance (REDOR) and transferred-echo double-resonance (TEDOR) experiments are demonstrated, as well as a two-dimensional extension of the TEDOR experiment. These experiments restore the heteronuclear dipolar coupling under MAS conditions via a train of radiofrequency pulses, thereby providing information about connectivities and distances between coupled nuclei in these inorganic solids.},
	keywords = {ANGLE, COUPLINGS, DOUBLE-RESONANCE NMR, MAGIC, MAGNETIC-RESONANCE, SOLIDS, SPECTROSCOPY, TWO-DIMENSIONAL NMR},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1992JV10700030},
	author = {Fyfe, C. A. and Mueller, K. T. and Grondey, H. and Wongmoon, K. C.}
}
@article {7267,
	title = {THE MICROWAVE-SPECTRUM OF THE VANDERWAALS COMPLEX AR-N2},
	journal = {Chemical Physics Letters},
	volume = {196},
	number = {3-4},
	year = {1992},
	note = {ISI Document Delivery No.: JH787Times Cited: 47Cited Reference Count: 34},
	month = {Aug},
	pages = {274-279},
	type = {Article},
	abstract = {The microwave spectrum of the van der Waals complex Ar-N2 has been investigated. N-15 quadrupole coupling constants, rotational and centrifugal distortion constants, structural parameters and an estimate of the dipole moment have been obtained. A value for the N-14 quadrupole coupling constant for free nitrogen has been derived.},
	keywords = {ENERGY, HCN DIMER, J-DEPENDENCE, MOLECULE, N2-AR, NITROGEN, RADIOFREQUENCY, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1992JH78700009},
	author = {Jager, W. and Gerry, M. C. L.}
}
@article {7335,
	title = {THE N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANT OF FCCCN},
	journal = {Journal of Molecular Spectroscopy},
	volume = {156},
	number = {1},
	year = {1992},
	note = {ISI Document Delivery No.: JU536Times Cited: 11Cited Reference Count: 9},
	month = {Nov},
	pages = {239-242},
	type = {Note},
	keywords = {SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992JU53600022},
	author = {Ogata, T. and Styger, C. and Gerry, M. C. L.}
}
@article {7296,
	title = {A NEW CONTINUOUS HYDRIDE GENERATOR FOR THE DETERMINATION OF ARSENIC, ANTIMONY AND TIN BY HYDRIDE GENERATION ATOMIC-ABSORPTION SPECTROMETRY},
	journal = {Analytica Chimica Acta},
	volume = {258},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: HK842Times Cited: 61Cited Reference Count: 24},
	month = {Mar},
	pages = {307-315},
	type = {Article},
	abstract = {A new continuous hydride generator is described. Its characteristics are compared with a conventional hydride generator for the determination of arsenic, antimony and tin by using flame atomic absorption spectrometry. This simple hydride generator combines hydride production and gas-liquid separation in one unit, obviating the use of a separate mixing/reaction coil and gas-liquid separator. Radioactive tracer studies show that a hydride generation efficiency of over 95\% is achieved with the new hydride generator and that approximately 90\% of monomethylarsonic acid (MMA) is converted to its hydride (methylarsine) within the first 10 s of the hydride generation reaction. Compared to a conventional hydride generator, an improved signal-to-noise ratio is achieved and comparable or less interference from transition metal ions is observed. Cysteine (1\% in the sample solution) is effective in reducing interferences during the hydride generation processes. In the presence of cysteine, 10-1000 fold higher amounts of Ni2+, Co2+ and Cu2+ are tolerated in the determination of arsenic, antimony and tin. Cysteine also enhances the signals of arsenic, antimony and tin by 60, 200 and 40\%, respectively. Reaction conditions were optimized by using both the simplex optimization method and one-factor-at-a-time method and results are in good agreement.},
	keywords = {AMOUNTS, ANTIMONY, arsenic, ATOMIC ABSORPTION SPECTROMETRY, EMISSION-SPECTROMETRY, GERMANIUM, HYDRIDE GENERATION, INTERFERENCE REDUCTION, L-CYSTINE, mercury, selenium, separator, SPECTROPHOTOMETRY, SPECTROSCOPY, TIN, TRACE},
	isbn = {0003-2670},
	url = {<Go to ISI>://A1992HK84200014},
	author = {Le, X. C. and Cullen, W. R. and Reimer, K. J. and Brindle, I. D.}
}
@article {7197,
	title = {SOLID-STATE P-31 NMR INVESTIGATIONS OF UNSATURATED PHOSPHORUS NITROGEN SULFUR RINGS},
	journal = {Magnetic Resonance in Chemistry},
	volume = {30},
	number = {12},
	year = {1992},
	note = {ISI Document Delivery No.: KA993Times Cited: 3Cited Reference Count: 20},
	month = {Dec},
	pages = {1220-1223},
	type = {Article},
	abstract = {Solid-state CP/MAS P-31 NMR spectra were measured for the following unsaturated phosphorus-nitrogen-sulfur ring systems: 1,5-R4P2N4S2 (R = Me, Et, Ph), 1,5-Ph4P2N4S2Ph2, Ph2PN4S3NPPH3 and Ph2PN3S2. The isotropic solid-state shifts correlate well with the corresponding shifts in solution, the largest difference being 9.0 ppm, indicating that there are no phase-dependent structural features. Analysis of the principal elements of the shielding tensor by the spinning side band method showed that one of these elements is primarily responsible for the anomalously low-field isotropic chemical shifts of 1,5-R4P2N4S2, but no correlation was found between this individual tensor component and any of the structural parameters of these folded eight-membered rings. Two isotropic shifts were observed for the crystallographically inequivalent phosphorus atoms of 1,5-Et4P2N4S2, but the individual P-31 isotropic shifts of 1,5-Me4P2N4S2 were not resolved.},
	keywords = {1, 5-DIPHOSPHADITHIATETRAZOCINES, BOND, CRYSTAL, ELECTRONIC-STRUCTURES, MAGIC ANGLE, PHOSPHORUS NITROGEN SULFUR RINGS, SOLID-STATE P-31 NMR, SPECTROSCOPY},
	isbn = {0749-1581},
	url = {<Go to ISI>://A1992KA99300010},
	author = {Chivers, T. and Edwards, M. and Fyfe, C. A. and Randall, L. H.}
}
@article {6952,
	title = {ANOMALOUS STRUCTURE IN THE A 6-SIGMA+-X6-SIGMA+ TRANSITION OF MNO CAUSED BY INTERFERENCE BETWEEN 2 INTERNAL HYPERFINE PERTURBATIONS},
	journal = {Chemical Physics},
	volume = {152},
	number = {3},
	year = {1991},
	note = {ISI Document Delivery No.: FK694Times Cited: 14Cited Reference Count: 16},
	month = {May},
	pages = {391-398},
	type = {Article},
	abstract = {{Sub-Doppler spectra of the A 6-SIGMA+ - X 6-SIGMA+ electronic transition of gaseous MnO are reported. It is found that both electronic states contain "internal hyperfine perturbations" where the hyperfine levels of different electron spin components interact through matrix elements of the hyperfine Hamiltonian off-diagonal in the quantum number J. The nu = 0 level of the A 6-SIGMA+ state is severely perturbed by another electronic state so that its internal hyperfine perturbations are overwhelmed; in consequence the A-X (0, 0) band shows a characteristic pattern of line doublings, resulting from the internal perturbations of the X 6-SIGMA+ state alone. The A 6-SIGMA+},
	keywords = {ELECTRONIC-TRANSITION, SPECTROSCOPY, VO},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1991FK69400013},
	author = {Adam, A. G. and Azuma, Y. and Li, H. and Merer, A. J. and Chandrakumar, T.}
}
@article {7024,
	title = {ATOMIC MASS-SPECTROMETRY OF SOLID SAMPLES USING LASER ABLATION-ION TRAP MASS-SPECTROMETRY (LAITMS)},
	journal = {Spectrochimica Acta Part B-Atomic Spectroscopy},
	volume = {46},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA509Times Cited: 27Cited Reference Count: 15},
	pages = {1227-1235},
	type = {Article},
	abstract = {Laser ablation sampling inside the cavity of an ion trap was used to provide direct atomic mass spectrometric analysis of solid metal samples. An ion trap was designed such that a pulsed Nd:YAG laser beam was used to ablate sample pins inserted radially through the ring electrode. To demonstrate the potential of this method, atomic mass spectra were obtained for metal alloy samples.},
	keywords = {CLUSTERS, QUADRUPOLE, SPECTROSCOPY},
	isbn = {0584-8547},
	url = {<Go to ISI>://A1991GA50900010},
	author = {Gill, C. G. and Daigle, B. and Blades, M. W.}
}
@article {7133,
	title = {ELUCIDATION OF ELECTRONIC-STRUCTURE BY THE ANALYSIS OF HYPERFINE INTERACTIONS - THE MNH A 7-PI-X7-SIGMA+ (O,O) BAND},
	journal = {Journal of Chemical Physics},
	volume = {95},
	number = {3},
	year = {1991},
	note = {ISI Document Delivery No.: GA106Times Cited: 51Cited Reference Count: 34},
	month = {Aug},
	pages = {1563-1576},
	type = {Article},
	abstract = {{We present a complete analysis of the hyperfine structure of the MnH A 7-PI-X 7-SIGMA+ (0,0) band near 5680 angstrom, studied with sub-Doppler resolution by intermodulated fluorescence spectroscopy. Magnetic hyperfine interactions involving both the Mn-55 (I = 5/2) and H-1 (I = 1/2) nuclear spins are observed as well as Mn-55 electric quadrupole effects. The manganese Fermi contact interaction in the X 7-SIGMA+ state is the dominant contributor to the observed hyperfine splittings; the DELTA-F = 0},
	keywords = {MOLECULES, SPECTROSCOPY, SPECTRUM, STATES, TRANSITION-METAL HYDRIDES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991GA10600016},
	author = {Varberg, T. D. and Field, R. W. and Merer, A. J.}
}
@article {7151,
	title = {EVIDENCE FOR NUCLEOPHILIC-ADDITION BY MUONIUM TO PYRAZINE IN WATER - CONTRAST WITH ORDINARY HYDROGEN},
	journal = {Journal of the American Chemical Society},
	volume = {113},
	number = {24},
	year = {1991},
	note = {ISI Document Delivery No.: GQ931Times Cited: 15Cited Reference Count: 24},
	month = {Nov},
	pages = {9096-9099},
	type = {Article},
	abstract = {The presence of heterocyclic N atoms in an aromatic solute enhance its rate of reaction toward muonium, and the free radicals formed are seen to have muonium attached to a C atom of the ring. This contrasts the behavior of H-1 in water, where addition to N-heterocyclic rings occurs an order of magnitude slower and with H attaching to N, at least in acid solution. Muonium evidently shows nucleophilic character while ordinary hydrogen atoms are electrophilic. Pyrazine (1,4-diazine) was used for this comparison with benzene because it has the advantage over pyridine of forming only two possible radicals.},
	keywords = {1-HYDROPYRIDINYL RADICALS, ATOMS, ELECTRON-SPIN RESONANCE, FREE-RADICALS, LEVEL-CROSSING-RESONANCE, LIQUIDS, ORGANIC, ROTATION, SPECTROSCOPY},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1991GQ93100010},
	author = {Wu, Z. and Barnabas, M. V. and Stadlbauer, J. M. and Venkateswaran, K. and Porter, G. B. and Walker, D. C.}
}
@article {7022,
	title = {NATURAL ABUNDANCE, 2-DIMENSIONAL SI-29 MAS NMR INVESTIGATION OF THE 3-DIMENSIONAL BONDING CONNECTIVITIES IN THE HIGH-TEMPERATURE AND LOW-TEMPERATURE FORMS OF ZEOLITE ZSM-11},
	journal = {Journal of Physical Chemistry},
	volume = {95},
	number = {9},
	year = {1991},
	note = {ISI Document Delivery No.: FK322Times Cited: 20Cited Reference Count: 29},
	month = {May},
	pages = {3747-3751},
	type = {Article},
	abstract = {Two-dimensional 29Si solid-state NMR experiments have been used to investigate the three-dimensional bonding connectivities in ZSM-11 in both its high- and low-temperature forms, which are related to each other by a temperature-induced phase transition. The high-temperature form is known to have tetragonal symmetry with space group I4BARm2, while the details of the ZSM-11 structure at low temperatures are not known to date from diffraction measurements. 2-D INADEQUATE experiments at high temperature (340 K) confirmed the postulated structure. All of the nine expected connectivities were observed, permitting an unambiguous assignment of the spectrum. In the low-temperature (303 K) 2-D experiments, enough information was obtained that, combined with the knowledge of the high-temperature structure, a structure could be suggested for the low-temperature form. The complete connectivities of T sites in the structure were established, and at least one space group, I4BAR, is compatible with the NMR data.},
	keywords = {coherence, DIFFRACTION, LATTICE CONNECTIVITIES, SITES, SOLID-STATE NMR, SPECTROSCOPY},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1991FK32200057},
	author = {Fyfe, C. A. and Feng, Y. and Grondey, H. and Kokotailo, G. T. and Mar, A.}
}
@article {6962,
	title = {POWER, FLOW-RATE, AND PRESSURE EFFECTS IN A JET-ASSISTED GLOW-DISCHARGE SOURCE},
	journal = {Spectrochimica Acta Part B-Atomic Spectroscopy},
	volume = {46},
	number = {4},
	year = {1991},
	note = {ISI Document Delivery No.: FE622Times Cited: 21Cited Reference Count: 19},
	pages = {501-515},
	type = {Article},
	abstract = {Effects brought about by power and flow rate through the jets and pressure changes in a jet-assisted glow discharge source were studied. An increase in the power dissipated in the glow discharge increased both the sample sputtering and excitation of sputtered species in the negative glow. Although the application of the jets resulted in a similar increase in sample atomization, no uniform enhancement of emission intensities was observed. Instead, some emission lines were reduced in intensity, typically those characterized by relatively large absorption coefficients; while others were enhanced, those possessing relatively small absorption coefficients. This behaviour is suggestive of a self-absorption problem. Consequently, the most sensitive lines typically used for atomic emission analyses in glow discharges, resonance lines with large absorption coefficients, suffered from profound self-absorption with the application of the jets.},
	keywords = {PLASMA, SPECTROMETRY, SPECTROSCOPY, SYSTEM},
	isbn = {0584-8547},
	url = {<Go to ISI>://A1991FE62200005},
	author = {Banks, P. R. and Blades, M. W.}
}
