@article {2368,
	title = {Design, Synthesis, and Imaging of Small Amphiphilic Rhenium and (99m)Technetium Tricarbonyl Complexes},
	journal = {Bioconjugate Chemistry},
	volume = {20},
	number = {5},
	year = {2009},
	note = {ISI Document Delivery No.: 448WKTimes Cited: 1Cited Reference Count: 24Boros, Eszter Hafeli, Urs O. Patrick, Brian O. Adam, Michael J. Orvig, Chris},
	month = {May},
	pages = {1002-1009},
	type = {Article},
	abstract = {The design, synthesis, radiolabeling, evaluation of stability, and in vivo investigation are presented of three variably charged, novel, short C-8 chain derivatized chelators for the [M(CO)(3)](+) core (M = Tc-99m or Re). Labeling with [Tc-99m(CO)3](+) showed complex formation in under 1 h reaction time and high stability toward 24 h histidine and cysteine challenges, as well as distinctive log P values for each complex. Distinct localization of small amphiphilic molecules in in vivo systems depends on the charge of the polar moiety and was studied via biodistribution (4 h) and imaging (15 min, 1, 2, and 4 h) in female C57B1/6 mice.},
	keywords = {BIFUNCTIONAL LIGAND, BIOMOLECULES, SMALL-MOLECULE RADIOPHARMACEUTICALS, SYSTEMS, technetium},
	isbn = {1043-1802},
	url = {<Go to ISI>://000266292500021},
	author = {Boros, E. and Hafeli, U. O. and Patrick, B. O. and Adam,Michael J. and Orvig, Chris}
}
@article {2368,
	title = {Design, Synthesis, and Imaging of Small Amphiphilic Rhenium and (99m)Technetium Tricarbonyl Complexes},
	journal = {Bioconjugate Chemistry},
	volume = {20},
	number = {5},
	year = {2009},
	note = {ISI Document Delivery No.: 448WKTimes Cited: 1Cited Reference Count: 24Boros, Eszter Hafeli, Urs O. Patrick, Brian O. Adam, Michael J. Orvig, Chris},
	month = {May},
	pages = {1002-1009},
	type = {Article},
	abstract = {The design, synthesis, radiolabeling, evaluation of stability, and in vivo investigation are presented of three variably charged, novel, short C-8 chain derivatized chelators for the [M(CO)(3)](+) core (M = Tc-99m or Re). Labeling with [Tc-99m(CO)3](+) showed complex formation in under 1 h reaction time and high stability toward 24 h histidine and cysteine challenges, as well as distinctive log P values for each complex. Distinct localization of small amphiphilic molecules in in vivo systems depends on the charge of the polar moiety and was studied via biodistribution (4 h) and imaging (15 min, 1, 2, and 4 h) in female C57B1/6 mice.},
	keywords = {BIFUNCTIONAL LIGAND, BIOMOLECULES, SMALL-MOLECULE RADIOPHARMACEUTICALS, SYSTEMS, technetium},
	isbn = {1043-1802},
	url = {<Go to ISI>://000266292500021},
	author = {Boros, E. and Hafeli, U. O. and Patrick, B. O. and Adam,Michael J. and Orvig, Chris}
}
@article {2649,
	title = {Free Energy Barrier Estimation for the Dissociation of Charged Protein Complexes in the Gas Phase},
	journal = {Journal of Physical Chemistry A},
	volume = {113},
	number = {16},
	year = {2009},
	note = {ISI Document Delivery No.: 435ZUTimes Cited: 4Cited Reference Count: 29Wanasundara, Surajith N. Thachuk, Mark},
	month = {Apr},
	pages = {3814-3821},
	type = {Article},
	abstract = {Free energies are calculated for the protonated cytochrome c{\textquoteright} dimer ion in the gas phase as a function of the center of mass distance between the monomers. A number of different charge partitionings are examined as well as the behavior of the neutral complex. It is found that monomer unfolding competes with complex dissociation and that the relative importance of these two factors depends upon the charge partitioning in the complex. Symmetric charge partitionings preferentially suppress the dissociation barrier relative to unfolding, and complexes tend to dissociate promptly with little structural changes occurring in the monomers. Alternatively, asymmetric charge partitionings preferentially lower the barrier for monomer unfolding relative to the dissociation barrier. In this case, the monomer with the higher charge unfolds before the complex dissociates. For the homodimer considered here, this pathway has a large free energy barrier. The results can be rationalized using schematic two-dimensional free energy surfaces. Additionally, for large multimeric complexes, it is argued that the unfolding and subsequent charging of a single monomer is a favorable process, cooperatively lowering both the unfolding and dissociation barriers at the same time.},
	keywords = {ASSEMBLIES, ELECTROSPRAY-IONIZATION, MASS-SPECTROMETRY, MODEL, MOLECULAR-DYNAMICS, ORIGIN, PATHWAYS, SIMULATIONS, SYSTEMS, THERMAL-DISSOCIATION},
	isbn = {1089-5639},
	url = {<Go to ISI>://000265383200014},
	author = {Wanasundara, S. N. and Thachuk, M.}
}
@article {2050,
	title = {Adsorption and Structure of Water on Kaolinite Surfaces: Possible Insight into lee Nucleation from Grand Canonical Monte Carlo Calculations},
	journal = {Journal of Physical Chemistry A},
	volume = {112},
	number = {43},
	year = {2008},
	note = {ISI Document Delivery No.: 364TGTimes Cited: 6Cited Reference Count: 29Croteau, T. Bertram, A. K. Patey, G. N.},
	month = {Oct},
	pages = {10708-10712},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a. lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice (Ih). A misfit strain of 14.0\% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.},
	keywords = {AEROSOL-PARTICLES, ice, IMPACT, LAYER, models, N2O5, SIMULATIONS, SYSTEMS, VAPOR},
	isbn = {1089-5639},
	url = {<Go to ISI>://000260357600002},
	author = {Croteau, T. and Bertram, A. K. and Patey, G. N.}
}
@article {2123,
	title = {Chemical Potentials in Aqueous Solutions of Some Ionic Liquids with the 1-Ethyl-3-methylimidazolium Cation},
	journal = {Journal of Physical Chemistry B},
	volume = {112},
	number = {42},
	year = {2008},
	note = {ISI Document Delivery No.: 361AWTimes Cited: 3Cited Reference Count: 33Kato, Hitoshi Nishikawa, Keiko Murai, Hiromi Morita, Takeshi Koga, Yoshikata},
	month = {Oct},
	pages = {13344-13348},
	type = {Article},
	abstract = {We determined the vapor pressures of aqueous solutions of 1-ethyl-3-methylimidazolium ([C(2)mim])-based ionic liquids (IL) with counteranions, tetrafluoroborate (BF4-), trifluoromethanesulfonate (OTF-), and iodide (I-) Because in literature the evidence is accumulating and pointing to the fact that ionic liquid ions do not dissociate in aqueous media for the most of the concentration range, we analyzed the vapor pressure data on the basis of binary mixture, and the excess chemical potentials of each component were calculated. From these, the intermolecular interactions in terms of excess chemical potential and hence the concentration fluctuations were evaluated. Though any further discussion into the mixing schemes of the mixture awaits the excess partial molar enthalpy and hence the excess partial molar entropy data, the net interaction in terms of excess chemical potential indicates that the affinity of each IL is ranked in the descending order [C2mim]l > [C(2)mim]OTF > [C(2)mim]BF4. This is consistent with our earlier findings that [C(2)mim](+) is modestly amphiphilic with almost equal hydrophobicity and hydrophilicity, I- is a hydrophile, and OTF- is amphiphilic, and BF4- is believed to be strongly hydrophobic.},
	keywords = {1-BUTYL-3-METHYLIMIDAZOLIUM, ACETONITRILE, AGGREGATION BEHAVIOR, ENTHALPY-ENTROPY COMPENSATION, MIXING SCHEMES, MOLECULAR-ORGANIZATION, SYSTEMS, TETRAFLUOROBORATE, TETRAFLUOROBORATE PLUS WATER, THERMODYNAMIC APPROACH, VAPOR-PRESSURE MEASUREMENT},
	isbn = {1520-6106},
	url = {<Go to ISI>://000260100900026},
	author = {Kato, H. and Nishikawa, K. and Murai, H. and Morita, T. and Koga,Yoshikata}
}
@article {1463,
	title = {Caminosides B-D, antimicrobial glycolipids isolated from the marine sponge Caminus sphaeroconia},
	journal = {Journal of Natural Products},
	volume = {69},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 020WHTimes Cited: 9Cited Reference Count: 10},
	month = {Feb},
	pages = {173-177},
	type = {Article},
	abstract = {A screening pro-rain aimed at discovering inhibitors of the bacterial type III secretion system identified the MeOH extract of the Caribbean sponge Caminus sphaeroconia as an active hit in the initial assay. Bioassay-guided fractionation of the crude extract. led to the isolation of caminosides A (1) to D (4), a family of antimicrobial glycolipids. The structures of the three new caminosides B (2) to D (4) have been elucidated by spectroscopic analysis.},
	keywords = {PROTEIN SECRETION, SYSTEMS},
	isbn = {0163-3864},
	url = {<Go to ISI>://000235943400001},
	author = {Linington, R. G. and Robertson, M. and Gauthier, A. and Finlay, B. B. and MacMillan, J. B. and Molinski, T. F. and Van Soest, R. and Andersen, R. J.}
}
@article {1653,
	title = {Orbital-corrected orbital-free density functional theory},
	journal = {J. Chem. Phys.},
	volume = {124},
	number = {8},
	year = {2006},
	note = {ISI Document Delivery No.: 016ZHTimes Cited: 7Cited Reference Count: 51},
	month = {Feb},
	pages = {081107},
	type = {Communication},
	abstract = {<p>A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to further improve orbital-free DFT method and presents a robust means to significantly lower the cost associated with general applications of linear-scaling Kohn-Sham DFT methods on large systems of thousands of atoms within different chemical bonding environment.</p>},
	keywords = {ALGORITHMS, ELECTRON-GAS, FULL WEIZSACKER CORRECTION, KINETIC-ENERGY FUNCTIONALS, metals, PSEUDOPOTENTIALS, SYSTEMS, TESTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000235663300007},
	author = {Zhou, B. J. and Y. A. Wang*}
}
@article {1258,
	title = {Fluctuation functions in aqueous NaCl and urea},
	journal = {Journal of Physical Chemistry B},
	volume = {109},
	number = {35},
	year = {2005},
	note = {ISI Document Delivery No.: 961UNTimes Cited: 4Cited Reference Count: 30},
	month = {Sep},
	pages = {16886-16890},
	type = {Article},
	abstract = {We earlier devised a set of fluctuation functions that provide relative qualitative differences of the amplitude (intensity) and the wavelength (extensity) of fluctuations in entropy and volume and the entropy-volume cross fluctuations. We discuss the mixing schemes in aqueous NaCl and urea using these fluctuation functions. Our earlier studies by using the second and third derivatives of Gibbs energy indicated that their effects on H2O are qualitatively different. An NaCl hydrates 7.5 molecules of H2O but leaves the bulk H2O away from the hydration shell unperturbed. Urea, on the other hand, connects onto the hydrogen bond network of H2O but retards the degree of fluctuation inherent in H2O. The behavior of the fluctuation functions calculated here are consistent with the above mixing schemes. Furthermore, urea was found to reduce the wavelength of fluctuation more strongly than NaCl.},
	keywords = {25-DEGREES-C, H2O, LIQUID WATER, MODEL, PARTIAL MOLAR FLUCTUATIONS, PERCOLATION, SODIUM-CHLORIDE, SYSTEMS, VOLUMETRIC PROPERTIES},
	isbn = {1520-6106},
	url = {<Go to ISI>://000231687400045},
	author = {Siu, D. and Koga,Yoshikata}
}
@article {433,
	title = {Caminoside A, an antimicrobial glycolipid isolated from the marine sponge Caminus sphaeroconia},
	journal = {Organic Letters},
	volume = {4},
	number = {23},
	year = {2002},
	note = {ISI Document Delivery No.: 614DUTimes Cited: 21Cited Reference Count: 13},
	month = {Nov},
	pages = {4089-4092},
	type = {Article},
	abstract = {[GRAPHICS] Extracts of the marine sponge Caminus sphaeroconia showed potent activity in a screen for bacterial type III secretion inhibitors. Bioassay guided fractionation of the extract led to the isolation of the novel antimicrobial glycollpid caminoside A (1). The structure of caminoside A was elucidated by analysis of spectroscopic data and chemical degradation.},
	keywords = {ENTEROPATHOGENIC ESCHERICHIA-COLI, HOST-CELLS, PROTEIN, RECEPTOR, SECRETION, SYSTEMS},
	isbn = {1523-7060},
	url = {<Go to ISI>://000179173700026},
	author = {Linington, R. G. and Robertson, M. and Gauthier, A. and Finlay, B. B. and van Soes, R. and Andersen, R. J.}
}
@article {425,
	title = {A F-19 nuclear magnetic resonance study of the conjugate Bronsted-Lewis superacid HSO3F-SbF5. Part II},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {80},
	number = {9},
	year = {2002},
	note = {ISI Document Delivery No.: 607YFTimes Cited: 4Cited Reference Count: 31},
	month = {Sep},
	pages = {1265-1277},
	type = {Article},
	abstract = {Solutions of SbF5 in HSO3F with x(SbF5) = 0.012 to 0.405 are studied by 500 MHz H-1 NMR (299 K) and 471 MHz F-19 NMR (213-250 K), using NMR tubes fitted with fluoropolymer lining. The initial process during dissolution is the fast solvolysis of monomeric SbF5 in HSO3F according to SbF5 + nHSO(3)F left arrow SbF5 - n(SO3F)(n) + nHF (n = 1, 2). All HF formed during solvolysis will no longer be removed by reaction with glass, but will remain in the superacid system. Besides participation in the fast formation of various fluoro-fluorosulfato anions [SbF6 - n(SO3F)(n)](-) (n = 0, 1, 2) and acidium ions [H2X](+)((solv.)) (X= F, SO3F), HF is involved in slow-exchange reactions of the type [SbF6 - n(SO3F)(n)](-)((solv.)) + HF left arrow [SbF7 - n(SO3F)(n- 1)](-)((solv.)) + HSO3F (n = 1, 2) detected because of a delay of 3 months between sample preparation and measurements and confirmed by repeating theses measurements after a further 3 months. There are three notable differences to our earlier study, affecting concentrations of the fluoro-fluorosulfato antimonate anions observed: (i) in dilute solutions [SbF6](-) is formed in high concentrations (34.7-76.1\%), with [Sb2F11](-) now clearly detected at intermediate to high SbF5 concentrations (up to 5.8\%); (ii) bis-fluorosulfato anions (cis-, trans-[SbF4(SO3F)(2)](-)) are found in much lower concentrations only, which decrease further with time, while tris-fluorosulfato anions ([SbF3(SO3F)(3)](-)) are now no longer observed; (iii) these reduced concentrations of poly-fluorosulfato anions in dilute solutions are responsible for the formation of fewer mu-SO3F-oligomers at lower concentrations, when more SbF5 is added. As a consequence, the HSO3F-SbF5 magic acid system is now less complex than found previously and only seven anionic species are clearly observed.},
	keywords = {ANTIMONY PENTAFLUORIDE, antimony(V) fluoroanions, F-19 NMR, H-1 NMR, HF-SBF5, MEDIA, RELATIVE ACIDITY, SBF5, solvolysis, superacids, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000178817800011},
	author = {Kuhn-Velten, J. and Bodenbinder, M. and Brochler, R. and Hagele, G. and Aubke, F.}
}
@article {495,
	title = {Magnetic and structural studies on 1,3-diazolate complexes of cobalt(II) - The characterization of three new cobalt(II) molecule-based magnets},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {80},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 531ZZTimes Cited: 10Cited Reference Count: 35},
	month = {Feb},
	pages = {133-140},
	type = {Article},
	abstract = {{The cobalt(II) compounds ([Co(imid)(2)](x) (1), [Co(2-meimid)(2)](x) (2), [Co(4-meimid)(2)](x) (3), [Co(benzimid)(2)](x) (4), and [Co-3(imid)(6)(imidH)(2)](x) (5) (imid = imidazolate},
	keywords = {1, 3, 3-diazolates, 5-DIMETHYLPYRAZOLATE, BR, canted spins, CH3, cobalt(II), COMPLEXES, COORDINATION CHEMISTRY, CRYSTAL-STRUCTURE, LIGANDS, LOW-TEMPERATURES, METAL PYRAZOLATE POLYMERS, METALLOCENES, molecule-based magnets, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000174448300002},
	author = {Sanchez, V. and Storr, A. and Thompson, R. C.}
}
@article {495,
	title = {Magnetic and structural studies on 1,3-diazolate complexes of cobalt(II) - The characterization of three new cobalt(II) molecule-based magnets},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {80},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 531ZZTimes Cited: 10Cited Reference Count: 35},
	month = {Feb},
	pages = {133-140},
	type = {Article},
	abstract = {{The cobalt(II) compounds ([Co(imid)(2)](x) (1), [Co(2-meimid)(2)](x) (2), [Co(4-meimid)(2)](x) (3), [Co(benzimid)(2)](x) (4), and [Co-3(imid)(6)(imidH)(2)](x) (5) (imid = imidazolate},
	keywords = {1, 3, 3-diazolates, 5-DIMETHYLPYRAZOLATE, BR, canted spins, CH3, cobalt(II), COMPLEXES, COORDINATION CHEMISTRY, CRYSTAL-STRUCTURE, LIGANDS, LOW-TEMPERATURES, METAL PYRAZOLATE POLYMERS, METALLOCENES, molecule-based magnets, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000174448300002},
	author = {Sanchez, V. and Storr, A. and Thompson, R. C.}
}
@article {5007,
	title = {Analysis of physical observables and approximate distribution functions for drifting linear ions},
	journal = {Physical Review A},
	volume = {64},
	number = {6},
	year = {2001},
	note = {ISI Document Delivery No.: 500CKTimes Cited: 3Cited Reference Count: 22},
	month = {Dec},
	pages = {13},
	type = {Article},
	abstract = {The accuracy of two recently proposed approximate distribution functions for drifting linear ions [R. Baranowski and M. Thachuk, Phys. Rev. A 63, 032503 (2001) is tested at a number of levels of microscopic detail. Through formal mathematical manipulations. low-order expressions are derived for a number of physical observables, including the angular momentum dependence of the drift velocity, and parallel and perpendicular translational temperatures. as well as the dependence of the quadrupolar alignment parameter on the parallel and perpendicular velocity components. Finally, comparisons are made between the approximate forms and basis set expansions of the distribution function utilized in formal solutions of the Boltzmann equation, with the goal of suggesting general features of these basis sets that might help improve convergence.},
	keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SYSTEMS, TRANSPORT-COEFFICIENTS, VELOCITY DISTRIBUTIONS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000172608200050},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {5160,
	title = {Polybis(pyrazolato)iron(II) and poly-2,2 {\textquoteright} bipyridinetetrakis(imidazolato)-diiron(II) and -dicobalt(II): from short-range magnetic interactions in the pyrazolate to long-range ferromagnetic ordering in the imidazolates},
	journal = {Polyhedron},
	volume = {20},
	number = {11-14},
	year = {2001},
	note = {ISI Document Delivery No.: 451LWTimes Cited: 11Cited Reference Count: 307th International Conference on Molecule-Base Magnets (ICMM 2000)SEP 16-21, 2000SAN ANTONIO, TEXAS},
	month = {May},
	pages = {1577-1585},
	type = {Proceedings Paper},
	abstract = {Polybis(pyrazolato)iron(II), [Fe(pz)(2)](x) (1) has an extended chain ID structure in which iron ions are doubly bridged by pyrazolate ligands. The compound exhibits weak antiferromagnetic interactions. The magnetic susceptibility data were fit to a Heisenberg model for chains of antiferromagnetically coupled S= 2 metal centers, yielding the magnetic parameters -J= 0.59 cm(-1) and g = 2.01. Poly-2,2{\textquoteright}-bipyridinetetrakis(imidazolato)diiron(II), [Fe-2(imid)(3)(bipy)](x) (2) and the isomorphous cobalt compound, 3, have 2D extended structures in which double layered sheets of alternating tetrahedrally and octahedrally coordinated metal ions are linked by single bridging imidazolates. The octahedral metal centers are additionally coordinated by 2,2{\textquoteright}-bipyridine ligands, which occupy positions between the sheets, isolating the sheets from each other. The presence of the two different iron centers in 2 is confirmed by ambient temperature Mossbauer studies. The magnetic properties of these materials reveal a transition to long-range ferromagnetic order below 11 K for 2 and below 13 K for 3. Both materials reveal magnetic hysteresis at 4.8 K. Analysis of the data yield, for 2 and 3, respectively, coercive fields of 15 and 125 G and remanent magnetizations of 200 and 1900 cm(3) G mol(-1). (C) 2001 Elsevier Science Ltd. All rights reserved.},
	keywords = {antiferromagenetism, COMPLEXES, COORDINATION CHEMISTRY, crystal structures, ferromagnetic ordering, iron(II) and cobalt(II) imidazolates, iron(II) pyrazolate, LIGANDS, LOW-TEMPERATURES, METALLOCENES, MOSSBAUER, POLYMERS, SERIES, SYSTEMS},
	isbn = {0277-5387},
	url = {<Go to ISI>://000169804400076},
	author = {Patrick, B. O. and Reiff, W. M. and Sanchez, V. and Storr, A. and Thompson, R. C.}
}
@article {5160,
	title = {Polybis(pyrazolato)iron(II) and poly-2,2 {\textquoteright} bipyridinetetrakis(imidazolato)-diiron(II) and -dicobalt(II): from short-range magnetic interactions in the pyrazolate to long-range ferromagnetic ordering in the imidazolates},
	journal = {Polyhedron},
	volume = {20},
	number = {11-14},
	year = {2001},
	note = {ISI Document Delivery No.: 451LWTimes Cited: 11Cited Reference Count: 307th International Conference on Molecule-Base Magnets (ICMM 2000)SEP 16-21, 2000SAN ANTONIO, TEXAS},
	month = {May},
	pages = {1577-1585},
	type = {Proceedings Paper},
	abstract = {Polybis(pyrazolato)iron(II), [Fe(pz)(2)](x) (1) has an extended chain ID structure in which iron ions are doubly bridged by pyrazolate ligands. The compound exhibits weak antiferromagnetic interactions. The magnetic susceptibility data were fit to a Heisenberg model for chains of antiferromagnetically coupled S= 2 metal centers, yielding the magnetic parameters -J= 0.59 cm(-1) and g = 2.01. Poly-2,2{\textquoteright}-bipyridinetetrakis(imidazolato)diiron(II), [Fe-2(imid)(3)(bipy)](x) (2) and the isomorphous cobalt compound, 3, have 2D extended structures in which double layered sheets of alternating tetrahedrally and octahedrally coordinated metal ions are linked by single bridging imidazolates. The octahedral metal centers are additionally coordinated by 2,2{\textquoteright}-bipyridine ligands, which occupy positions between the sheets, isolating the sheets from each other. The presence of the two different iron centers in 2 is confirmed by ambient temperature Mossbauer studies. The magnetic properties of these materials reveal a transition to long-range ferromagnetic order below 11 K for 2 and below 13 K for 3. Both materials reveal magnetic hysteresis at 4.8 K. Analysis of the data yield, for 2 and 3, respectively, coercive fields of 15 and 125 G and remanent magnetizations of 200 and 1900 cm(3) G mol(-1). (C) 2001 Elsevier Science Ltd. All rights reserved.},
	keywords = {antiferromagenetism, COMPLEXES, COORDINATION CHEMISTRY, crystal structures, ferromagnetic ordering, iron(II) and cobalt(II) imidazolates, iron(II) pyrazolate, LIGANDS, LOW-TEMPERATURES, METALLOCENES, MOSSBAUER, POLYMERS, SERIES, SYSTEMS},
	isbn = {0277-5387},
	url = {<Go to ISI>://000169804400076},
	author = {Patrick, B. O. and Reiff, W. M. and Sanchez, V. and Storr, A. and Thompson, R. C.}
}
@article {5226,
	title = {Reaction of human myoglobin and peroxynitrite: Characterizing biomarkers for myoglobin-derived oxidative stress},
	journal = {Biochemical and Biophysical Research Communications},
	volume = {286},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 465TNTimes Cited: 11Cited Reference Count: 32},
	month = {Aug},
	pages = {352-356},
	type = {Article},
	abstract = {Mixtures of human myoglobin (Mb) (or the Y103F variant of human Mb), authentic peroxynitrite (ONOO-, ONOO-:protein 2 mol/mol), and 5,5-dimethyl-1-pyrroline-N-oxide (DMPO) gave radicals adducts at cysteine-110 (DMPO-C110) that are detected directly by electron paramagnetic magnetic spectroscopy (EPR). DMPO-C110 was detected exclusively over a range of DMPO concentrations (DMPO:protein ratios 25-100 mol/mol). Treatment of human Mb (or Y103F Mb) with the ONOO- generator 5-amino-3-(4-morpholinyl)-1,2,3-oxadiazolium (SIN-1) chloride (ONOO-: protein 5 mol/mol) yielded a cross-linked Mb dimer as judged by SDS-PAGE analyses. Addition of DMPO or carbonate effectively eliminated the cross-linked product. Mass analyses of samples containing human Mb (or Y103F Mb), carbonate, and ONOO- indicated that nitration occurs exclusively at Y103. Thus, reaction of human Mb and ONOO- yields specific products that depend on the presence or absence of physiological concentrations of carbonate. These products may serve as biomarkers for the participation of Mb-derived radicals in the oxidative damage associated with myocardial reperfusion injury. (C) 2001 Academic Press.},
	keywords = {ARRHYTHMIAS, free radical, GENERATION, HYDROGEN-PEROXIDE, ischaemia reperfusion injury, MECHANISMS, MYOGLOBIN, NITRATION, NITRIC-OXIDE, nitro-tyrosine, peroxynitrite, protein-thiyl radical, radicals, REPERFUSION INJURY, SITE-DIRECTED MUTAGENESIS, SUPEROXIDE, SYSTEMS},
	isbn = {0006-291X},
	url = {<Go to ISI>://000170606200020},
	author = {Witting, P. K. and Mauk, A. G. and Douglas, D. J. and Stocker, R.}
}
@article {5206,
	title = {XPS study of interfaces in a two-layer light-emitting diode made from PPV and Nafion with ionically exchanged Ru(bpy)(3)(2+)},
	journal = {Applied Surface Science},
	volume = {174},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 416RQTimes Cited: 13Cited Reference Count: 39},
	month = {Apr},
	pages = {43-50},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy (XPS) was used to investigate the interfacial chemistries occurring in a prototype two-layer polymer light-emitting diode that had been fabricated from PPV and Nafion with ion-exchanged Ru(bpy)(3)(2 +) Magnesium and indium tin oxide (ITO) were used as electrodes, and XPS observations were made as the different layers were added sequentially. Specifically, Mg was deposited on a layer of Nafion with incorporated Ru(bpy)(3)(2 +), and this was itself deposited on PPV-coated ITO. The morphology of Nafion, which is dictated by the strongly hydrophilic and hydrophobic groups that compose it, is indicated to rearrange with the incorporation of Ru(bpy)(3)(2 +) this rearrangement appears reinforced when a thin film is deposited on PPV. The Mg deposition results in substantial changes in XPS spectra, in part due to a direct interaction with the fluorocarbon backbone of Nation. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {CHEMISTRY, conjugated polymers, COPOLYMERS, ELECTROLUMINESCENCE, FILMS, luminescence, MEMBRANES, NAFION, POLYETHYLENETEREPHTHALATE, polymer light-emitting diodes, RAY PHOTOELECTRON-SPECTROSCOPY, ruthenium polypyridyl complex, SYSTEMS, X-ray photoelectron spectroscopy},
	isbn = {0169-4332},
	url = {<Go to ISI>://000167794300006},
	author = {Susac, D. and Kono, M. and Wong, K. C. and Mitchell, K. A. R.}
}
@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 {4749,
	title = {Isotropic fluid phases of dipolar hard spheres},
	journal = {Physical Review Letters},
	volume = {84},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 271HJTimes Cited: 86Cited Reference Count: 28},
	month = {Jan},
	pages = {115-118},
	type = {Article},
	abstract = {Monte Carlo simulations are used to calculate the equation of state and free energy-of dipolar hard sphere fluids at low temperatures and densities. Evidence for the existence of isotropic-fluid-isotropic-fluid phase transitions is presented and discussed. Condensation in the dipolar hard sphere fluid is unusual in that it is not accompanied by large energy or entropy changes. An explanation of this behavior is put forward.},
	keywords = {CLUSTERS, COMPUTER-SIMULATION, CONDENSATION, LIQUID, orientational order, SYSTEMS},
	isbn = {0031-9007},
	url = {<Go to ISI>://000084587900029},
	author = {Camp, P. J. and Shelley, J. C. and Patey, G. N.}
}
@article {4748,
	title = {Structure and scattering in colloidal ferrofluids},
	journal = {Physical Review E},
	volume = {62},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 365YATimes Cited: 67Cited Reference Count: 32Part B},
	month = {Oct},
	pages = {5403-5408},
	type = {Article},
	abstract = {The structure of a model colloidal ferrofluid, the dipolar hard-sphere fluid, at low temperature has been investigated using Monte Carlo simulations. Extensive particle association into chainlike and ringlike clusters is observed at low density. The structure factors have been calculated, and are analyzed with the aid of simple scaling arguments. We describe the progression of fluid structures from the low-density associated phase, to the high-density liquid phase. This paper may he of help in obtaining an experimental observation of a fluid-fluid transition in colloidal ferrofluids.},
	keywords = {DIPOLAR HARD-SPHERES, FLUIDS, LIQUID, LIVING, LOW-DENSITIES, MODEL POLAR CLUSTERS, MONTE-CARLO, orientational order, PHASES, POLYMERS, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000089977000025},
	author = {Camp, P. J. and Patey, G. N.}
}
@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 {4713,
	title = {A F-19 nuclear magnetic resonance study of the conjugate Bronsted-Lewis superacid HSO3F-SbF5. Part 1},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {11},
	year = {1999},
	note = {ISI Document Delivery No.: 253FETimes Cited: 5Cited Reference Count: 32},
	month = {Nov},
	pages = {1869-1886},
	type = {Article},
	abstract = {The Bronsted-Lewis superacid HSO3F-SbF5 or "magic acid" is re-investigated by modern F-19 NMR methods over a wide concentration range. The system is found to be considerably more complex than had been assumed previously. A,total of 13 different anions are identified of which only five have previously been identified in magic acid. With increasing SbF5 contents the concentration of monomeric anions like [SbF6](-), [SbF5(SO3F)](-), cis- and trans-[SbF4(SO3F)(2)](-), and mer-[SbF3(SO3F)(3)](-) gradually decreases. Except for [Sb2F11](-), which is present in very small concentrations only the formation of oligomers involves exclusively mu-fluorosulfato bridges. In addition to donor (SO3F)(-) and acceptor (SbF5) complex formation to give [SbF5(SO3F)](-) and possibly ligand redistribution, the solvolysis of SbF5 or SbF4(SO3F) in HSO3F appears to be the principal formation reaction for polyfluorosulfatofluoroantimonate(V) anions. In glass (NMR tubes) the solvolysis product HF is converted to the oxonium ion [H3O](+), which has previously been identified by H-1 NMR and structurally characterized as [H3O][Sb2F11] by us.},
	keywords = {ANTIMONY PENTAFLUORIDE, conjugate superacid, F-19 NMR spectra, FLUOROSULFATE, fluorosulfuric acid, HF-SBF5, magic acid, MEDIA, RELATIVE ACIDITY, SBF5, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000083545300020},
	author = {Zhang, D. L. and Heubes, M. and Hagele, G. and Aubke, F.}
}
@article {4680,
	title = {Gas phase ion molecule chemistry of tetracarbonyl (eta(5)-cyclopentadienyl) vanadium by Fourier transform ion cyclotron resonance},
	journal = {International Journal of Mass Spectrometry},
	volume = {182},
	year = {1999},
	note = {ISI Document Delivery No.: 171QJTimes Cited: 1Cited Reference Count: 36},
	month = {Mar},
	pages = {139-148},
	type = {Article},
	abstract = {The kinetics of the reactions between the CpV(CO)(4) molecule and its fragment cations and anions have been examined using Fourier transform ion cyclotron resonance (FTICR) techniques. With 25 eV electron impact ionization the fragment cations V+ and CpV(CO)(n=0-4)(+) react principally by charge exchange or by condensation with the parent neutral molecule. Rate constants for these pathways have been determined along with kinetic evidence for the existence of excited state cations. Some of the product cations show unexpected stability despite their large formal electron deficiency. Exchange of carbonyl ligands was also observed. Under 2.5 eV electron impact, only two anions are produced: CpV(CO)(n=2,3)(-), both of which are unreactive with the parent neutral. (C) 1999 Elsevier Science B.V.},
	keywords = {BOND-DISSOCIATION ENERGIES, CARBONYL CLUSTER FRAGMENTS, carbonyl ligands, FE(CO)5, Fourier transform ion cyclotron resonance mass, gas phase ion chemistry, iron, METAL BONDS, MN+, PENTACARBONYL, REACTIVITY, SPECTROMETRY, STATE, SYSTEMS, V+},
	isbn = {1387-3806},
	url = {<Go to ISI>://000078874700015},
	author = {Taylor, S. M. and Comisarow, M. B.}
}
@article {4663,
	title = {Liquid-vapor coexistence in fluids of dipolar hard dumbbells and spherocylinders},
	journal = {Physical Review E},
	volume = {59},
	number = {3},
	year = {1999},
	note = {ISI Document Delivery No.: 177WFTimes Cited: 29Cited Reference Count: 11Part B},
	month = {Mar},
	pages = {3065-3070},
	type = {Article},
	abstract = {Fluids of dipolar hard spheres are thought to have rather unusual phase behavior in that liquid-vapor equilibrium has not been observed in computer simulations. Recently, McGrother and Jackson [Phys. Rev. Lett. 76, 4183 (1996)] have reported Gibbs ensemble Monte Carlo (GEMC) results for dipolar hard spherocylinders. At the reduced temperature T*=0.12 they report liquid-vapor coexistence for aspect ratios L/D greater than or similar to 0.19, bur no coexistence was found for smaller values. In the present paper we investigate the phase behavior of dipolar hard dumbbells and dipolar hard spherocylinders using both GEMC and grand canonical Monte Carlo methods. For both models at the same reduced temperature we find liquid-vapor coexistence for aspect ratios as low as 0.1. For aspect ratios less than or similar to 0.1, the strong dipolar interactions create severe sampling problems and reliable results cannot be obtained. This is particularly true for the GEMC method and possibly accounts for the disagreement we find with the earlier simulations. [S1063-651X(99)08502-5].},
	keywords = {orientational order, SIMULATION, SPHERES, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000079233500001},
	author = {Shelley, J. C. and Patey, G. N. and Levesque, D. and Weis, J. J.}
}
@article {4496,
	title = {Orientational order in model dipolar fluids},
	journal = {Physical Review E},
	volume = {60},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 250XETimes Cited: 10Cited Reference Count: 17Part B},
	month = {Oct},
	pages = {4280-4284},
	type = {Article},
	abstract = {Fluids of hard spheres each carrying two parallel point dipoles have been investigated using constant-volume Monte Carlo computer simulations. The results show that both ferroelectric and antiferroelectric fluid phases can be stabilized at high density and low temperature by dipolar interactions alone, if the separation between the dipoles on each sphere is sufficiently large. A simple lattice calculation provides some insight into the balance between dipole energy and orientational entropy which governs the polarization state. [S1063-651X(99)00610-8].},
	keywords = {HARD-SPHERES, MONTE-CARLO, PHASES, SIMULATION, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000083414900011},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {4232,
	title = {Conjugate Bronsted-Lewis superacids in fluorosulfuric acid - Hammett acidity function and electrical conductivity studies of Ta(V), Nb(V) and Sb(V) Lewis acids},
	journal = {Journal of Fluorine Chemistry},
	volume = {89},
	number = {1},
	year = {1998},
	note = {ISI Document Delivery No.: ZJ736Times Cited: 0Cited Reference Count: 41},
	month = {Apr},
	pages = {117-123},
	type = {Article},
	abstract = {{Conjugate Bronsted-Lewis superacids in fluorosulfuric acid are studied by two techniques. Hammett acidity function studies on HSO3F-Ta(SO3F)(5) in the concentration range of 0-3.4 mol\% of Lewis acid are reported. The conjugate system HSO3F-Ta(SO3F)(5) shows in this range of Lewis acid concentration acidities equal or higher to those of HSO3F-3SO(3)-SbF5, which is commonly assumed to be the strongest conjugate protonic acid. Electrical conductivities of the neat Lewis acids of the type MFn(SO3F)(5-n)},
	keywords = {BEHAVIOR, BIS(FLUOROSULFATE), Bronsted-Lewis, conjugate, CONVENIENT, FLUORIDE, GOLD(III) FLUOROSULFATE, H2SO4-HSO3F, ION, MOLECULAR-STRUCTURES, protonic acid, SYSTEMS, TETRAKIS(FLUOROSULFATO)AURATE(III)},
	isbn = {0022-1139},
	url = {<Go to ISI>://000073247800022},
	author = {Cicha, W. V. and Zhang, D. L. and Aubke, F.}
}
@article {3887,
	title = {Liquid crystal phases of dipolar discotic particles},
	journal = {Physical Review E},
	volume = {55},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: WD545Times Cited: 15Cited Reference Count: 21Part A},
	month = {Jan},
	pages = {447-454},
	type = {Article},
	abstract = {Fluids of dipolar oblate ellipsoids of revolution are investigated in detail employing molecular dynamics simulations. For aspect ratios (height-to-breadth) between similar to 1.2 and similar to 3, it is shown that these systems may form two liquid crystal phases. These are a ferroelectric phase which is stable at higher temperatures and an antiferroelectric columnar phase which is stable at lower temperatures. A partial phase diagram is given and the important structural features of these phases are determined and discussed.},
	keywords = {COMPUTER-SIMULATION, ELLIPSOIDS, MODEL, MOLECULES, MONTE-CARLO SIMULATIONS, NEMATIC PHASE, orientational order, SPHERES, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997WD54500056},
	author = {Ayton, G. and Wei, D. Q. and Patey, G. N.}
}
@article {4131,
	title = {The quadrature discretization method in the solution of the Fokker-Planck equation with nonclassical basis functions},
	journal = {Journal of Chemical Physics},
	volume = {107},
	number = {19},
	year = {1997},
	note = {ISI Document Delivery No.: YG655Times Cited: 12Cited Reference Count: 122},
	month = {Nov},
	pages = {8051-8063},
	type = {Review},
	abstract = {Fokker-Planck equations are used extensively to study a variety of problems in nonequilibrium statistical mechanics. A discretization method referred to as the quadrature discretization method (QDM) is introduced for the time-dependent solution of Fokker-Planck equations. The QDM is based on the discretization of the probability density function on a grid of points that coincide with the points of a quadrature. The quadrature is based on a set of nonclassical polynomials orthogonal with respect to some weight function. For the Fokker-Planck equation, the weight functions that have often provided rapid convergence of the eigenvalues of the Fokker-Planck operator are the steady distributions at infinite time. Calculations are carried out for several systems with bistable potentials that arise in the study of optical bistability. reactive systems and climate models. The rate of convergence of the eigenvalues and the eigenfunctions of the Fokker-Planck equation is very rapid with this approach. The time evolution is determined in terms of the expansion of the distribution function in the eigenfunctions. (C) 1997 American Institute of Physics.},
	keywords = {CLIMATIC TRANSITIONS, COLORED NOISE, DISCRETE-ORDINATE METHOD, INITIAL-VALUE PROBLEM, ONE-DIMENSIONAL, OPTICAL BISTABILITY, ORTHOGONAL POLYNOMIALS, SCHRODINGER-EQUATION, STOCHASTIC RESONANCE, SYSTEMS, TIME-DEPENDENT NUCLEATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997YG65500053},
	author = {Shizgal, B. D. and Chen, H. L.}
}
@article {4012,
	title = {Synthesis of chiral amines catalyzed homogeneously by metal complexes},
	journal = {Catalysis Today},
	volume = {37},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: XQ681Times Cited: 86Cited Reference Count: 73},
	month = {Aug},
	pages = {209-221},
	type = {Article},
	abstract = {This review describes developments in catalytic asymmetric hydrogenation of prochiral imines. The homogeneous systems were initially dominated by ones based on Rh complexes containing chiral, chelating diphosphine ligands, although related Ru-and Ir-based systems are becoming more prominent; a very recent, extremely effective hydrogen transfer system (from formic acid), based on Ru catalysts containing chiral 1,2-diamine ligands, is especially significant. A fundamentally different type involving an early transition-metal catalyst (a chiral titanocene) has been reported. Enantiomeric excess (e.e.) values in the range of 90-100\% have now been achieved with certain substrates. Emphasis is given to some Rh and Ru catalysts developed in the Department of Chemistry, The University of British Columbia (UBC). Factors discussed include: dependence of conversions, rates and e.e. values on substrate and catalyst type; kinetic dependences; and mechanistic insights, especially possible roles of intermediate metal-hydride and -imine species.},
	keywords = {ASYMMETRIC REDUCTIVE AMINATION, DIASTEREOSELECTIVE, HIGHLY ENANTIOSELECTIVE HYDROGENATION, HYDROGENATION, IMINE HYDROGENATION, KINETIC, PHOSPHINE COMPLEXES, RESOLUTION, rhodium, RUTHENIUM(II) COMPLEXES, SYSTEMS, TITANOCENE CATALYST},
	isbn = {0920-5861},
	url = {<Go to ISI>://A1997XQ68100009},
	author = {James, Brian R.}
}
@article {3722,
	title = {Partial molar fluctuations in aqueous 2-butoxyethanol},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {69},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: UY635Times Cited: 25Cited Reference Count: 13},
	month = {Jun},
	pages = {1505-1508},
	type = {Article},
	abstract = {The normalized fluctuations were reformulated in a unified manner, keeping the number of molecules in each coarse grain fixed. The normalized fluctuations were evaluated for aqueous 2-butoxyethanol using the existing data of chi(T), C-p, alpha(p), and V-m. The partial molar fluctuations of 2-butoxyethanol were then calculated. These quantities added some more evidences to the mixing schemes in aqueous 2-butoxyethanol conjectured earlier in this laboratory.},
	keywords = {MODEL, SYSTEMS, VOLUMES, WATER-RICH REGION},
	isbn = {0009-2673},
	url = {<Go to ISI>://A1996UY63500005},
	author = {Koga,Yoshikata and Westh, P.}
}
@article {3860,
	title = {Study of a commercial SiO2 sol and gel by small angle x-ray scattering: Effect of sample thickness and interpretation by means of smoluchowski scheme},
	journal = {Clays and Clay Minerals},
	volume = {44},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: UL994Times Cited: 4Cited Reference Count: 35},
	month = {Apr},
	pages = {197-213},
	type = {Article},
	abstract = {Ludox HS SiO2 sols at high concentrations show a peak in small angle x-ray scattering (SAXS) reminiscent to a {\textquoteright}{\textquoteright}structure.{\textquoteright}{\textquoteright} The appearance of such a peak was found to depend crucially on the thickness of the sample cell used for SAXS measurements. The thinner the cell used, the more prominent the peak. When the thickness was larger than 2 mm, it was no longer observable. When sols were treated with activated charcoal powders (in order to remove a surfactant) the peak became less prominent. For the cases where clear features for structure were absent (thick sample regime), the Smoluchowski scheme was utilized to study the nature of sols. Namely, the distribution of the Smoluchowski species were estimated by numerically calculating the size distribution of particles directly from SAXS data. The distribution was found basically bimodal, and the main distribution peak, particularly for dilute sols (less than 5 wt\%), was consistent with primary particles of SiO2. The second distribution peak was strongly dependent on the concentration of SiO2 particles. The observed trend was that the higher the concentration of SiO2 particles, the more prominent the second distribution peak and the locus of the maximum tended to move toward a smaller value in diameter. This behavior of the second distribution peak of the Smoluchowski species is no doubt a manifestation of the interparticle correlation. The observation of such behavior may provide a convenient means to characterize sols with interparticle correlation. This method was also applied for characterizing gels formed when the pH values were altered.},
	keywords = {COLLOIDAL SILICA, dependence of sample thickness, Ludox HS SiO2, MIXTURES, MULTIPLE-SCATTERING, NEUTRON-SCATTERING, SAXS, SCHEME, Smoluchowski, STABILITY, structure in sol, SYSTEMS, WATER},
	isbn = {0009-8604},
	url = {<Go to ISI>://A1996UL99400005},
	author = {Xu, Y. N. and Hiew, P. L. and Klippenstein, M. A. and Koga,Yoshikata}
}
@article {3403,
	title = {Speeds of sound and isothermal compressibilities in the water-rich region of aqueous 2-butoxyethanol and 2-butanone at 25 degrees C},
	journal = {Journal of Solution Chemistry},
	volume = {24},
	number = {11},
	year = {1995},
	note = {ISI Document Delivery No.: TV702Times Cited: 8Cited Reference Count: 25},
	month = {Nov},
	pages = {1125-1133},
	type = {Article},
	abstract = {Speeds of sound were measured at 25 degrees C in the water-rich region of aqueous 2-butoxyethanol (BE) and 2-butanone (BUT). Density, heat capacity, and thermal expansivity data available in literature were used to calculate isothermal compressibilities, kappa(T). The composition derivative, N(partial derivative kappa(T)/partial derivative n(B)), a third derivative of Gibbs free energy, showed a peak anomaly at x(BE) = 0.0175 for BE-H2O, and bend at x(BUT) = 0.033 for BUT-H2O. n(B) (n(BE) or n(BUT)) is the amount of the solute and x(BE) and x(BUT) are the respective mole fractions. The location of these anomalies were the same as those of other third derivatives found earlier for the same aqueous solutions. These anomalies were shown earlier to mark the transition point across which the mixing scheme changes in a qualitative fashion.},
	keywords = {2-BUTANONE, 2-BUTOXYETHANOL, anomaly in the third derivative, aqueous solutions, ENTHALPIES, HEAT-CAPACITIES, isothermal compressibility, MIXING SCHEME, MIXTURES, of mixing scheme, PARTIAL MOLAR VOLUMES, RANGE, speed of sound, SYSTEMS, TRANSITION},
	isbn = {0095-9782},
	url = {<Go to ISI>://A1995TV70200004},
	author = {Koga,Yoshikata and Tamura, K. and Murakami, S.}
}
@article {3061,
	title = {BINDING AND TRANSPORT OF CALCIUM-IONS BY SYNTHETIC ANALOGS OF IONOMYCIN},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {72},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: NV309Times Cited: 4Cited Reference Count: 66},
	month = {Jun},
	pages = {1512-1524},
	type = {Article},
	abstract = {The transport of calcium ions across an organic barrier by a series of synthetic analogues of ionomycin was measured in a cylindrical glass cell using chloroform as the artificial membrane. The presence of a beta-diketone and carboxyl group in the same molecule and a sufficient Lipid solubility of the compounds were shown to be necessary and sufficient conditions for Ca2+ transport. Small and no transport of Ca2+ were found for analogues 5 and 6, respectively, due to the low lipid solubility of these compounds. The Ca2+ transport rate for analogues 8 and 13-15 followed the order of 8 > 13 > 14 > 15, which demonstrated that optimal Ca2+ transport was achieved when the beta-diketone was separated from the carboxyl group by seven methylene units, identical to that found in ionomycin. Analogues 8-10 were comparable to ionomycin and calcimycin in terms of Ca2+ transport. Ca2+ transport by the analogues was found to be a saturable process that obeyed Michaelis-Menten kinetics. It was dependent on the pH in the aqueous source phase and independent of the pH in the receiving phase. Both the carboxyl and the beta-diketo groups were ionized in the transport of Ca2+, indicating that the stoichiometry of Ca2+ complex in transport was 1:1. The pK(a) of the beta-diketone of the analogues was determined to be in the range of 10.90-11.16 in 80\% MeOH-H2O. The pK(a) values were related to the lipid solubility of the compounds and the hydrocarbon chain length between the beta-diketone and the carboxyl group. The binding constants of the analogues with Ca2+ and Mg2+ in 80\% MeOH-H2O were determined to be in the order of 10(2) M(-1) and 10(3) M(-1), respectively, using the pK(a) method. The stoichiometry of Mg2+ binding was found to be 1:1 by the mole ratio method. The selectivity in binding and in transport followed the same order, being Mg2+ > Ca2+ >> Na+, K+.},
	keywords = {A23187, ACETYLACETONE, ALKALINE-EARTH CATIONS, COMPLEXATION, COUNTERTRANSPORT, COUPLED, DIVALENT-CATION IONOPHORE, FORMATION-CONSTANTS, MEMBRANE, METAL-IONS, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1994NV30900011},
	author = {Hu, Thomas Q. and Weiler, L.}
}
@article {3035,
	title = {CRYSTAL STRUCTURE-REACTIVITY CORRELATIONS IN THE SOLID-STATE PHOTOCHEMISTRY OF N-(TERT-BUTYL)SUCCINIMIDE},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {72},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: PJ994Times Cited: 5Cited Reference Count: 20},
	month = {Sep},
	pages = {1952-1960},
	type = {Article},
	abstract = {In order to provide experimental evidence on the stereoelectronic requirements for intramolecular hydrogen atom abstraction by carbonyl oxygen, N-(tert-butyl)succinimide, 1, was investigated by the crystal structure - reactivity correlation method. In this method, the success or failure of a given reaction in the crystalline state is correlated with the geometric parameters associated with the process as determined by X-ray crystallography. In the case of N-(tert-butyl)succinimide, the crystal and molecular structure shows that the molecule adopts a conformation in which there are very close contacts (d = 2.17-2.24 Angstrom) between the carbonyl oxygen atoms and certain gamma-hydrogen atoms on the tert-butyl group. In accord with these close contacts, ultraviolet irradiation of N-(tert-butyl)succinimide in the crystalline state leads to transfer of one of the gamma-hydrogen atoms from carbon to oxygen. This produces a 1,4-biradical which closes to form a cyclobutanol, and the cyclobutanol undergoes ring opening to afford the final stable product, tetrahydro-1H-azepine-2,5-dione, 2. The crystal and molecular structure of photoproduct 2 is also reported. In contrast to many solid state transformations, there was no discernable melting of the crystals during reaction, and complete conversions of 1 into 2 could be achieved. The isolated chemical yield of photoproduct 2 from the solid state reaction (79\%) is in fact considerably higher than that reported by Kanaoka and Hatanaka for the corresponding solution phase process (49\%). This permitted the solid state reaction to be followed to 100\% conversion by X-ray powder diffractometry, which showed that the process is a single crystal-to-polycrystalline transformation involving a regular and progressive conversion of 1 into 2 with no obvious diffraction peaks that might be attributable to the intermediate cyclobutanol.},
	keywords = {C-H...O, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1994PJ99400010},
	author = {Fu, T. Y. and Scheffer, J. R. and Trotter, J.}
}
@article {3035,
	title = {CRYSTAL STRUCTURE-REACTIVITY CORRELATIONS IN THE SOLID-STATE PHOTOCHEMISTRY OF N-(TERT-BUTYL)SUCCINIMIDE},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {72},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: PJ994Times Cited: 5Cited Reference Count: 20},
	month = {Sep},
	pages = {1952-1960},
	type = {Article},
	abstract = {In order to provide experimental evidence on the stereoelectronic requirements for intramolecular hydrogen atom abstraction by carbonyl oxygen, N-(tert-butyl)succinimide, 1, was investigated by the crystal structure - reactivity correlation method. In this method, the success or failure of a given reaction in the crystalline state is correlated with the geometric parameters associated with the process as determined by X-ray crystallography. In the case of N-(tert-butyl)succinimide, the crystal and molecular structure shows that the molecule adopts a conformation in which there are very close contacts (d = 2.17-2.24 Angstrom) between the carbonyl oxygen atoms and certain gamma-hydrogen atoms on the tert-butyl group. In accord with these close contacts, ultraviolet irradiation of N-(tert-butyl)succinimide in the crystalline state leads to transfer of one of the gamma-hydrogen atoms from carbon to oxygen. This produces a 1,4-biradical which closes to form a cyclobutanol, and the cyclobutanol undergoes ring opening to afford the final stable product, tetrahydro-1H-azepine-2,5-dione, 2. The crystal and molecular structure of photoproduct 2 is also reported. In contrast to many solid state transformations, there was no discernable melting of the crystals during reaction, and complete conversions of 1 into 2 could be achieved. The isolated chemical yield of photoproduct 2 from the solid state reaction (79\%) is in fact considerably higher than that reported by Kanaoka and Hatanaka for the corresponding solution phase process (49\%). This permitted the solid state reaction to be followed to 100\% conversion by X-ray powder diffractometry, which showed that the process is a single crystal-to-polycrystalline transformation involving a regular and progressive conversion of 1 into 2 with no obvious diffraction peaks that might be attributable to the intermediate cyclobutanol.},
	keywords = {C-H...O, SYSTEMS},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1994PJ99400010},
	author = {Fu, T. Y. and Scheffer, J. R. and Trotter, J.}
}
@article {2981,
	title = {DIELECTRIC-RELAXATION OF ELECTROLYTE-SOLUTIONS - MOLECULAR-DYNAMICS AND THEORETICAL RESULTS FOR IONS IN SIMPLE DIPOLAR SOLVENTS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {11},
	year = {1994},
	note = {ISI Document Delivery No.: NN731Times Cited: 25Cited Reference Count: 21},
	month = {Jun},
	pages = {8385-8391},
	type = {Article},
	abstract = {Computer simulation and theoretical results are given for the frequency dependent dielectric function of model electrolyte solutions. The influences of salt concentration, ionic charge, and solvent dipole moment are discussed. It is found that a substantial salt induced dielectric decrement; persists up to the dispersion frequency. At higher frequencies, however, the dielectric constant-of the solution is larger;than that of the solvent giving a salt induced dielectric increment.},
	keywords = {COMPUTER-SIMULATION, CONDUCTIVITY, CONSTANT, ELECTRICAL-PROPERTIES, electrostatic, LIQUIDS, PERIODIC BOUNDARY-CONDITIONS, SYSTEMS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NN73100060},
	author = {Chandra, A. and Patey, G. N.}
}
@article {3069,
	title = {GAS-PHASE ION CHEMISTRY OF (ETA(6)-C-C7H8)CR(CO)(3) BY FT-ICR SPECTROSCOPY - BETA-HYDRIDE TRANSFER IN ORGANOMETALLIC IONS},
	journal = {Journal of the American Chemical Society},
	volume = {116},
	number = {10},
	year = {1994},
	note = {ISI Document Delivery No.: NM988Times Cited: 4Cited Reference Count: 65},
	month = {May},
	pages = {4449-4454},
	type = {Article},
	abstract = {The gas-phase ion chemistry of eta(6)-cycloheptatriene chromium tricarbonyl was studied by Fourier transform ion cyclotron resonance spectroscopy. The well-known trend that fragment-ion reactivity toward the parent neutral increases with increasing electron deficiency on the metal atom was, in general, observed. However, the reactivity of the fragment ions from (eta(6)-c-C7H8)Cr(CO)(3) shows the order Cr+ > C5H6Cr+ > C7H8Cr+ approximate to C7H8Cr(CO)(+) > C7H8Cr(CO)(2)(+) > C7H8Cr(CO)(3)(+), in which C7H8Cr+ has an anomalously low reactivity. Similarly, the secondary ion-molecule product ion, (C7H8Cr)(2)(+), has an anomalously low reactivity when compared with that of (C7H8Cr)(2)(CO)(3)(+). A more quantitative analysis indicates that the ions C7H8Cr+, C7H8Cr2(CO)(+) and C7H8Cr2(CO)(2)(+) are less reactive than expected. All of these low reactivities can be explained by a beta-hydride shift from the cycloheptatriene ring to the chromium atom that converts the cycloheptatriene ligand into an aromatic tropylium ligand. The coordination hapticity to chromium changes from eta(6) to eta(7) + eta(1) and the electron deficiency of chromium drops by 2. Similarly, the reactivity of the fragment ion C5H6Cr+ implies it has a hydrido-pi-cyclopentadienyl structure. An additional driving force for these rearrangements appears to be the aromatization of the seven-membered cycloheptatriene ring to a tropylium ring and the aromatization of the five-membered cyclopentadiene ring to a cyclopentadienyl ring, as the fragment and secondary ion reactivity orders are normal in the otherwise analogous benzene chromium tricarbonyl and cyclopentadienyl vanadium tetracarbonyl systems. These latter systems have no possible corresponding aromatization reaction. Ions that have low reactivity and have metal-hydrogen bonds react with deuterium-labeled methanol to eliminate a molecule of molecular hydrogen in which one hydrogen atom comes from the hydroxyl group of methanol and the other hydrogen atom comes from the organometallic ion. In contrast, ions that have normal reactivity and do not have metal-hydrogen bonds give methanol adduct products when reacted with methanol.},
	keywords = {CARBONYL, CLUSTER FRAGMENTS, CYCLOTRON RESONANCE SPECTROSCOPY, FE+, INSERTION, MASS-SPECTROMETRY, MOLECULE REACTIONS, PRIMARY AMIDE COMPLEXES, REACTIVITY, SYSTEMS, TRANSITION-METAL IONS},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1994NM98800037},
	author = {Kan, Z. Y. and Taylor, S. M. and Comisarow, M. B.}
}
@article {2961,
	title = {HIGH-PRESSURE NMR-STUDY OF IMINE HYDROGENATION CATALYZED BY RHODIUM(I) PHOSPHINE COMPLEXES - CHARACTERIZATION OF SPECIES PRESENT UNDER CATALYTIC CONDITIONS},
	journal = {Inorganic Chemistry},
	volume = {33},
	number = {7},
	year = {1994},
	note = {ISI Document Delivery No.: NE102Times Cited: 19Cited Reference Count: 21},
	month = {Mar},
	pages = {1464-1468},
	type = {Article},
	abstract = {A high-pressure NMR cell based upon the use of a sapphire NMR tube and simple valve design was constructed. The use of the cell to study the hydrogenation of imines under 1000-2000 psi of hydrogen mediated by [tertiary bis(phosphine)]rhodium(I) catalysts is described. Complexes of the type [{Rh(diphos)}2(mu-H)(mu-X)] (X = Cl, I, OMe), which are formed at these elevated hydrogen pressures, were characterized in situ, and the possible significance of these complexes in the catalysis is discussed. The dihydride cis-[RhH2(diphos)2]Cl, produced in a side reaction, was spectroscopically characterized at low temperature under 1200 psi of H-2.},
	keywords = {LIGAND, SYSTEMS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1994NE10200040},
	author = {Ball, G. E. and Cullen, W. R. and Fryzuk,Michael D. and Henderson, W. J. and James, Brian R. and Macfarlane, K. S.}
}
@article {2748,
	title = {DIELECTRIC-RELAXATION OF DIPOLAR LIQUIDS},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: LN782Times Cited: 19Cited Reference Count: 33},
	month = {Aug},
	pages = {2068-2073},
	type = {Article},
	abstract = {An approximate expression is derived for the dielectric function epsilon(k, omega). The theory includes inertial and non-Markovian effects and is free of adjustable parameters. For the k = 0 case, detailed comparisons are made with computer simulation results for dipolar soft-sphere and Stockmayer fluids, and the theory is shown to be qualitatively sound at both low and high frequencies. The present approximation should be very useful in developing a theory of solvation dynamics which properly includes important inertial effects.},
	keywords = {COMPUTER-SIMULATION, electrostatic, equation, INVARIANT EXPANSION, ION SOLVATION, LIQUIDS, MEAN SPHERICAL MODEL, MOLECULAR LIQUIDS, ORNSTEIN-ZERNIKE, PERIODIC BOUNDARY-CONDITIONS, POLAR, SOLVATION DYNAMICS, SYSTEMS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LN78200067},
	author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {2851,
	title = {EXCESS PARTIAL MOLAR ENTHALPIES AND FREE-ENERGIES IN METHANOL ISOBUTANOL MIXTURES AT 20-DEGREES-C - THE EFFECT OF SIZE DIFFERENCE},
	journal = {Thermochimica Acta},
	volume = {230},
	year = {1993},
	note = {ISI Document Delivery No.: MW430Times Cited: 0Cited Reference Count: 10},
	month = {Dec},
	pages = {39-53},
	type = {Article},
	abstract = {The excess partial molar enthalpies, H(m)E(i), and free energies, G(m)E(i), (where i is methanol or isobutanol) were determined at 20.00-degrees-C in methanol-isobutanol mixtures. The Bhatia-March approach (J. Phys. F, 5 (1975) 1100), taking into account the size difference between the components within the framework of the conformational solution theory, was applied to explain the composition dependence of H(m)E(i) and G(m)E(i). It was reasonably successful : however, it did not seem to work for the other isomeric butanol and methanol mixtures.},
	keywords = {25 DEGREES C, ALLOYS, BUTANOL, CONCENTRATION FLUCTUATIONS, NA-CS, SYSTEMS, WATER},
	isbn = {0040-6031},
	url = {<Go to ISI>://A1993MW43000004},
	author = {Lai, J. T. W. and Kam, J. S. C. and Lau, F. W. and Beach, L. J. and Koga,Yoshikata}
}
@article {2830,
	title = {EXCESS THERMODYNAMIC PROPERTIES OF MIXTURES OF 2-BUTOXYETHANOL AND WATER AT 25-DEGREES-C},
	journal = {Thermochimica Acta},
	volume = {228},
	year = {1993},
	note = {ISI Document Delivery No.: MT067Times Cited: 5Cited Reference Count: 11},
	month = {Nov},
	pages = {39-46},
	type = {Article},
	abstract = {Available measurements of thermodynamic properties (enthalpy, Gibbs free energy and volume) of mixtures of water with 2-butoxyethanol at 25-degrees-C are discussed, with emphasis on the concentration dependence of the excess functions, and on the role played by water. The data support the view that in the water-rich concentration range the nonpolar groups of the alcohol molecules introduce labile, highly cooperative, energy-low structures in water. At lower water concentrations, exposure of nonpolar groups to water appears to be minimized by formation of micellar-like alcohol structures.},
	keywords = {PARTIAL MOLAR ENTHALPIES, SYSTEMS, TRANSITIONS},
	isbn = {0040-6031},
	url = {<Go to ISI>://A1993MT06700006},
	author = {Hvidt, A. and Koga,Yoshikata}
}
@article {7376,
	title = {FERROELECTRIC LIQUID-CRYSTAL AND SOLID-PHASES FORMED BY STRONGLY INTERACTING DIPOLAR SOFT SPHERES},
	journal = {Physical Review A},
	volume = {46},
	number = {12},
	year = {1992},
	note = {ISI Document Delivery No.: KE871Times Cited: 120Cited Reference Count: 22},
	month = {Dec},
	pages = {7783-7792},
	type = {Article},
	abstract = {Molecular-dynamics simulation results are reported for systems of strongly interacting dipolar soft spheres. Calculations have been carried out along two isotherms and the structure of the liquid-crystal and solid phases obtained is described in detail. It is found that in addition to the ferroelectric nematic phase we previously reported [Phys. Rev. Lett. 68, 2043 (1992)], liquid crystals with columnar order can also be obtained. The model freezes to form a ferroelectric solid which is shown to have a tetragonal I crystal structure The influence of different boundary conditions upon the simulation results is also discussed.},
	keywords = {COMPUTER-SIMULATION, FLUID, MOLECULAR-DYNAMICS, SYSTEMS},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1992KE87100054},
	author = {Wei, D. Q. and Patey, G. N.}
}
@article {7375,
	title = {REANALYSIS AND EXTENSION OF THE MNH A7-PI-X7-SIGMA+ (0, 0) BAND - FINE-STRUCTURE AND HYPERFINE-INDUCED ROTATIONAL BRANCHES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {156},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: JY986Times Cited: 19Cited Reference Count: 52},
	month = {Dec},
	pages = {296-318},
	type = {Article},
	keywords = {ABINITIO, ELECTRONIC-STRUCTURE, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, LASER, MOLECULES, PARAMETERS, PHOTOELECTRON-SPECTROSCOPY, SIGMA-7, SYSTEMS, TRANSITION-METAL HYDRIDES},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992JY98600004},
	author = {Varberg, T. D. and Gray, J. A. and Field, R. W. and Merer, A. J.}
}
@article {6965,
	title = {CATALYTIC ASYMMETRIC HYDROGENATION OF IMINES - USE OF RHODIUM(I)/PHOSPHINE COMPLEXES AND CHARACTERIZATION OF RHODIUM(I)/IMINE COMPLEXES},
	journal = {Inorganic Chemistry},
	volume = {30},
	number = {26},
	year = {1991},
	note = {ISI Document Delivery No.: GX615Times Cited: 100Cited Reference Count: 29},
	month = {Dec},
	pages = {5002-5008},
	type = {Article},
	abstract = {{An in situ Rh(I)(P-P) catalyst formed from [Rh(NBD)Cl]2 and cycphos (P-P = 1,2-bis(diphenylphosphino)-1-cyclohexylethane) effects asymmetric hydrogenation of some commercially important and model imines in 1:1 benzene/methanol under 1000-1500 psig H2 from -25 to +25-degrees-C; a maximum of 91\% ee is obtained for ArC(Me) = NCH2Ph (Ar = 4-MeOC6H4) in the presence of iodide cocatalyst at -25-degrees-C. Two [Rh(diphos)(imine)2]BF4 complexes have been isolated (diphos = 1,2-bis(diphenyl-phosphino)ethane): imine 8 = 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline (complex 11) or imine 4 with Ar = 2-MeOC6H4 (complex 16). Complex 11 crystallizes in the triclinic system, space group P1BAR, with a = 12.564 (1) angstrom},
	keywords = {ACETOPHENONE, HOMOGENEOUS HYDROGENATION, RHODIUM-PHOSPHINE COMPLEXES, SYSTEMS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1991GX61500027},
	author = {Becalski, A. G. and Cullen, W. R. and Fryzuk,Michael D. and James, Brian R. and Kang, G. J. and Rettig, S. J.}
}
@article {7142,
	title = {PARTITIONING IN AQUEOUS 2-PHASE SYSTEMS - RECENT RESULTS},
	journal = {Analytical Biochemistry},
	volume = {197},
	number = {1},
	year = {1991},
	note = {ISI Document Delivery No.: GB275Times Cited: 109Cited Reference Count: 139},
	month = {Aug},
	pages = {1-18},
	type = {Review},
	keywords = {2-POLYMER, AFFINITY PARTITION, COUNTERCURRENT DISTRIBUTION, LACTATE-DEHYDROGENASE, LIQUID LIQUID EXTRACTION, MATHEMATICAL-MODEL, PHASE-SEPARATION, POLYETHYLENE-GLYCOL, POLYMER SYSTEMS, SYSTEMS, THYLAKOID MEMBRANE},
	isbn = {0003-2697},
	url = {<Go to ISI>://A1991GB27500001},
	author = {Walter, H. and Johansson, G. and Brooks, D. E.}
}
@article {6979,
	title = {SIMPLIFIED GREEN-FUNCTION APPROXIMATIONS - FURTHER ASSESSMENT OF A POLARIZATION MODEL FOR 2ND-ORDER CALCULATION OF OUTER-VALENCE IONIZATION-POTENTIALS IN MOLECULES},
	journal = {Physical Review A},
	volume = {44},
	number = {9},
	year = {1991},
	note = {ISI Document Delivery No.: GP388Times Cited: 5Cited Reference Count: 81},
	month = {Nov},
	pages = {5773-5783},
	type = {Article},
	abstract = {Ab initio methods for calculating the binding-energy spectra of large molecules have traditionally been restricted to primarily either Koopmans{\textquoteright}s theorem or the density-functional transition-orbital method. The limitations of the former are well known, and the density-functonal "band-gap problem" has led to a further realization of intrinsic difficulties with the latter. An increasingly popular alternative to these two methods is to seek a simple approximation for the Green-function self-energy. The Green-function self-energy is the optical potential seen by a scattering particle (hole). As such, the dominant many-body effects contributing to the self-energy result from polarization of the charge density at energies below the first excitation energy of the target molecule (quasiparticle regime), as well as excitations of the target at higher energies. The physical importance of polarization effects is apparent in Hedin{\textquoteright}s GW approximation, which treats the self-energy as a product of the Green function (G) and a screened interaction (W) that can be calculated (essentially) from the time-dependent linear response of the charge density. In the present paper, we examine the contribution of polarization to the usual second-order Green-function (GF2) approximation with respect to the calculation of outer-valence ionization potentials in small molecules. A simplified version (GW2) of the GW approximation is found to be an acceptable substitute for the GF2 approximation, provided a self-interaction correction is included to prevent an electron from polarizing itself. Polarization effects are further analyzed using the Coulomb-hole and screened-exchange (COHSEX) and modified-COHESEX (M-COHSEX) approximations. A second-order version (M-COHSEX2) of the M-COHSEX approximation is used to examine the origin of the incorrect ordering by Koopmans{\textquoteright}s theorem of the first three ionization potentials of the nitrogen molecule in terms of static polarization and retardation effects. Finite-basis-set errors are also explored. Although higher-order Green-function approximations must be examined before drawing final conclusions, we believe that the present work provides preliminary evidence that suitably modified versions of time-dependent density-functional, dielectric-function-based self-energy approximation can be useful for molecules.},
	keywords = {BAND-GAPS, COULOMB-HOLE, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK, KOOPMANS THEOREM, MANY-BODY THEORY, PI-ELECTRON, pseudospectral method, SCREENED-EXCHANGE, SELF-ENERGY OPERATORS, SYSTEMS},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1991GP38800053},
	author = {Casida, M. E. and Chong, D. P.}
}
