@article {2399,
	title = {Orientational order of near D-3h solutes in nematic liquid crystals},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {15},
	year = {2009},
	note = {ISI Document Delivery No.: 437KLTimes Cited: 2Cited Reference Count: 49Danilovic, Zorana Burnell, E. Elliott},
	month = {Apr},
	pages = {11},
	type = {Article},
	abstract = {Solutes that are similar in size, have a shape that is close to D-3h symmetry but contain dissimilar substituent groups (methyl versus chloro, contributing different electrostatic interactions to the anisotropic intermolecular potential), are used to delineate the short- and long-range anisotropic intermolecular interactions that lead to solute orientational order in nematic liquid crystals. The short-range interactions should be similar for all solutes and for D-3h symmetry should yield a single independent order parameter, whereas the long-range interactions are expected to differ with solute. Short-range size and shape mechanisms account for solute orientational order measured in magic mixtures (e.g., 55 wt \% ZLI-1132/N-p-ethoxybenzylidene-p({\textquoteright})-n-butylaniline), whereas additional mechanisms are required in other nematic liquid-crystal solvents. The results obtained for long-range interactions cannot be rationalized in detail using simple mean-field models that incorporate solute dipoles, quadrupoles, or polarizabilities. The results suggest that details of the solute electrostatics may need to be incorporated into the description of the anisotropic intermolecular potential.},
	keywords = {AB-INITIO, ELECTRIC-FIELD GRADIENT, electrostatic, interactions, liquid crystals, LIQUID MIXTURES, liquid structure, MEAN TORQUE, molecular orientation, MOLECULAR-HYDROGEN, MONTE-CARLO SIMULATIONS, nematic, NMR, polarisability, POTENTIALS, SHAPE, SOLVENTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000265486300032},
	author = {Danilovic, Z. and Burnell, E. E.}
}
@article {2026,
	title = {Mechanisms of solute orientational order in nematic liquid crystals},
	journal = {Journal of Chemical Physics},
	volume = {128},
	number = {16},
	year = {2008},
	note = {ISI Document Delivery No.: 295DXTimes Cited: 7Cited Reference Count: 51Burnell, E. Elliott ter Beek, Leon C. Sun, Zhengmin},
	month = {Apr},
	pages = {10},
	type = {Article},
	abstract = {The order parameters of a number of different solutes dissolved in a number of different nematic liquid-crystal solvents are measured and compared. It is shown that the order parameters can all be rationalized with the ansatz that there exist two independent ordering mechanisms operating in the liquid crystals employed. With this ansatz it is possible to fit the experimental order parameters to better than 5\%. This opens the possibility of the accurate prediction of order parameters in ordered liquids. (c) 2008 American Institute of Physics.},
	keywords = {ELECTRIC-DIPOLE INTERACTIONS, electrostatic, FIELD GRADIENT, interactions, KRISTALLINFLUSSIGEN PHASE, MEAN TORQUE, MOLECULAR-STRUCTURE, MOLEKULAR-STATISTISCHE THEORIE, MONTE-CARLO SIMULATIONS, NMR, SOLVENTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000255456300083},
	author = {Burnell, E. E. and ter Beek, L. C. and Sun, Z. M.}
}
@article {713,
	title = {Characterizing the pH-dependent stability and catalytic mechanism of the family 11 xylanase from the alkalophilic Bacillus agaradhaerens},
	journal = {Carbohydrate Research},
	volume = {338},
	number = {5},
	year = {2003},
	note = {ISI Document Delivery No.: 645XBTimes Cited: 6Cited Reference Count: 38},
	month = {Feb},
	pages = {415-421},
	type = {Article},
	abstract = {The xylanase, BadX, from the alkalophilic Bacillus agaradhaerens was cloned, expressed and studied in comparison to a related family 11 xylanase, BcX, from B. circulans. Despite the alkaline versus neutral conditions under which these bacteria grow, BadX and BcX both exhibit optimal activity near pH 5.6 using the substrate omicron-nitrophenyl beta-xylobioside. Analysis of the bell-shaped activity profile of BadX yielded apparent pK(a) values of 4.2 and 7.1, assignable to its nucleophile Glu94 and general acid Glu184, respectively. In addition to having an similar to 10-fold higher k(cat)/K-m value with this substrate at pH 6 and 40 degreesC, BadX has significantly higher thermal stability than BcX under neutral and alkaline conditions. This enhanced stability, rather than a shift in its pH-optimum, may allow BadX to hydrolyze xylan under conditions of elevated temperature and pH. (C) 2003 Elsevier Science Ltd. All rights reserved.},
	keywords = {bacillus xylanase, CIRCULANS XYLANASE, CLASSIFICATION, electrostatic, extremophile, glycosidase, GLYCOSYL-ENZYME INTERMEDIATE, HYDROLASES, interactions, NMR ASSIGNMENTS, pH-dependent mechanism, PK(A), PROTEIN, STABILITY, THERMOSTABILITY},
	isbn = {0008-6215},
	url = {<Go to ISI>://000181004800004},
	author = {Poon, D. K. Y. and Webster, P. and Withers, S. G. and McIntosh, L. P.}
}
@article {5128,
	title = {Synthesis, structure and magnetic properties of 3D interpenetrating nets of M(pyrazine)[Au(CN)(2)](2) (M = Cu, Ni, Co) supported by aurophilic interactions},
	journal = {Polyhedron},
	volume = {20},
	number = {11-14},
	year = {2001},
	note = {ISI Document Delivery No.: 451LWTimes Cited: 46Cited Reference Count: 517th International Conference on Molecule-Base Magnets (ICMM 2000)SEP 16-21, 2000SAN ANTONIO, TX},
	month = {May},
	pages = {1247-1254},
	type = {Proceedings Paper},
	abstract = {{New inorganic coordination polymers of the form M(pyrazine)[Au(CN)(2)](2) (M = Cu (1); Ni (2); Co (3)) have been prepared and the copper(II) analogue structurally characterised. The X-ray analysis revealed two 3D interpenetrating alpha -polonium networks consisting of 1D chains of Cu-pyrazine units connected by [Au(CN)(2)] bridges. The two networks are connected via weak aurophilic interactions (Au-Au: 3.4729(2) Angstrom). Thermogravimetric analysis of all three compounds indicated the robust nature of these 3D systems, with decomposition beginning at 260 (1), 406 (2) and 360 degreesC (3). The magnetic susceptibility of 1 shows a maximum in chi (M) at 5.0 K; these data could be fitted to the theoretical expressions for either a 1D or a 2D Heisenberg antiferromagnetic array (J = -2.74 cm(-1)},
	keywords = {ANTIFERROMAGNET, aurophilic, COMPLEXES, COMPONENT, coordination polymers, CRYSTAL-STRUCTURE, Cu(II) complexes, cyanide ligands, DICYANOAURATE(I), FERROMAGNET, interactions, interpenetration, MAGNETIC PROPERTIES, NITRATE, NITROXIDE, Pyrazine},
	isbn = {0277-5387},
	url = {<Go to ISI>://000169804400021},
	author = {Leznoff, D. B. and Xue, B. Y. and Stevens, C. L. and Storr, A. and Thompson, R. C. and Patrick, B. O.}
}
@article {5128,
	title = {Synthesis, structure and magnetic properties of 3D interpenetrating nets of M(pyrazine)[Au(CN)(2)](2) (M = Cu, Ni, Co) supported by aurophilic interactions},
	journal = {Polyhedron},
	volume = {20},
	number = {11-14},
	year = {2001},
	note = {ISI Document Delivery No.: 451LWTimes Cited: 46Cited Reference Count: 517th International Conference on Molecule-Base Magnets (ICMM 2000)SEP 16-21, 2000SAN ANTONIO, TX},
	month = {May},
	pages = {1247-1254},
	type = {Proceedings Paper},
	abstract = {{New inorganic coordination polymers of the form M(pyrazine)[Au(CN)(2)](2) (M = Cu (1); Ni (2); Co (3)) have been prepared and the copper(II) analogue structurally characterised. The X-ray analysis revealed two 3D interpenetrating alpha -polonium networks consisting of 1D chains of Cu-pyrazine units connected by [Au(CN)(2)] bridges. The two networks are connected via weak aurophilic interactions (Au-Au: 3.4729(2) Angstrom). Thermogravimetric analysis of all three compounds indicated the robust nature of these 3D systems, with decomposition beginning at 260 (1), 406 (2) and 360 degreesC (3). The magnetic susceptibility of 1 shows a maximum in chi (M) at 5.0 K; these data could be fitted to the theoretical expressions for either a 1D or a 2D Heisenberg antiferromagnetic array (J = -2.74 cm(-1)},
	keywords = {ANTIFERROMAGNET, aurophilic, COMPLEXES, COMPONENT, coordination polymers, CRYSTAL-STRUCTURE, Cu(II) complexes, cyanide ligands, DICYANOAURATE(I), FERROMAGNET, interactions, interpenetration, MAGNETIC PROPERTIES, NITRATE, NITROXIDE, Pyrazine},
	isbn = {0277-5387},
	url = {<Go to ISI>://000169804400021},
	author = {Leznoff, D. B. and Xue, B. Y. and Stevens, C. L. and Storr, A. and Thompson, R. C. and Patrick, B. O.}
}
@article {5159,
	title = {A thermodynamic study of 1-propanol-glycerol-H2O at 25 degrees C: Effect of glycerol on molecular organization of H2O},
	journal = {Journal of Solution Chemistry},
	volume = {30},
	number = {11},
	year = {2001},
	note = {ISI Document Delivery No.: 514HPTimes Cited: 29Cited Reference Count: 36},
	month = {Nov},
	pages = {1007-1028},
	type = {Article},
	abstract = {The excess chemical potential, partial molar enthalpy, and volume of 1-propanol were determined in ternary mixtures of 1-propanol-glycerol-H2O at 25degreesC. The mole fraction dependence of all these thermodynamic functions was used to elucidate the effect of glycerol on the molecular organization of H2O. The glycerol molecules do not exert a hydrophobic effect on H2O. Rather, the hydroxyl groups of glycerol, perhaps by forming clusters via its alkyl backbone with hydroxyl groups pointing outward, interact with H2O so as to reduce the characteristics of liquid H2O. The global hydrogen bond probability and, hence, the percolation nature of the hydrogen bond network is reduced. In addition, the degree of fluctuation inherent in liquid H2O is reduced by glycerol perhaps by participating in the hydrogen bond network via OH groups. At infinite dilution, the pair interaction coefficients in enthalpy were evaluated and these data suggest a possibility that the interaction is mediated through H2O.},
	keywords = {1-propanol-glycerol-H2O, AQUEOUS-SOLUTIONS, CHEMICAL-POTENTIALS, effect of glycerol on H2O, enthalpy of 1-propanol, ENTROPIES, excess chemical potential, fluctuations, interactions, INTERMOLECULAR, INTERMOLECULAR INTERACTIONS, MIXING SCHEMES, partial molar, PARTIAL MOLAR ENTHALPIES, partial molar volume of 1-propanol, TERT-BUTANOL, VOLUMES, WATER},
	isbn = {0095-9782},
	url = {<Go to ISI>://000173433400005},
	author = {Parsons, M. T. and Westh, P. and Davies, J. V. and Trandum, C. and To, E. C. H. and Chiang, W. M. and Yee, E. G. M. and Koga,Yoshikata}
}
@article {4843,
	title = {Chirally modified zeolites as reaction media: Photochemistry of an achiral tropolone ether},
	journal = {Organic Letters},
	volume = {2},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 278ZETimes Cited: 49Cited Reference Count: 26},
	month = {Jan},
	pages = {119-121},
	type = {Article},
	abstract = {[GRAPHICS] Zeolites modified with chiral inductors serve as media for performing chiral induction during photochemical reactions of organic molecules. The photochemical behavior of achiral tropolone ethyl phenyl ether illustrates this unique feature of a zeolite.},
	keywords = {AROMATICS, benzene, CATION-PI INTERACTIONS, CHEMISTRY, interactions, ION, MODEL, MOLECULE, STATE ORGANIC-PHOTOCHEMISTRY, WATER},
	isbn = {1523-7060},
	url = {<Go to ISI>://000085018200006},
	author = {Joy, A. and Scheffer, J. R. and Ramamurthy, V.}
}
@article {4896,
	title = {Forces between like-charged walls in electrolyte solution: Molecular solvent effects at the McMillan-Mayer level},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {20},
	year = {2000},
	note = {ISI Document Delivery No.: 310WCTimes Cited: 13Cited Reference Count: 36},
	month = {May},
	pages = {8939-8949},
	type = {Article},
	abstract = {The force between two like-charged walls immersed in electrolyte solution is obtained for models that include solvent effects at the McMillan-Mayer (MM) level. In these models the solvent is not represented by discrete particles but exerts its influence through solvent-averaged ion-ion potentials of mean force which serve as effective potentials. This simplification allows the numerical solution of accurate anisotropic integral equation theories, and the anisotropic hypernetted-chain (AHNC) approximation is used in the present calculations. It is shown that the MM results may differ significantly from those of the primitive model (PM) which treats the solvent as a dielectric continuum. Most interestingly, we find that at the MM level the force between like-charged walls at small separations and with realistic surface charges can be attractive for monovalent counterions. This attraction is due to solvent effects on the effective counterion-counterion interaction and not to the correlated charge fluctuations that give rise to the attractions found for divalent counterions in the PM case. The possible relevance of our observations in the interpretation of experimental force measurements is briefly discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)51720-6].},
	keywords = {AQUEOUS-ELECTROLYTES, DOUBLE-LAYERS, electric, HARD-SPHERES, IMAGE, INFINITE DILUTION, INHOMOGENEOUS COULOMB FLUIDS, interactions, ION-ION CORRELATIONS, MICA SURFACES, MONTE-CARLO SIMULATIONS, PLANAR SURFACES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000086851200025},
	author = {Otto, F. and Patey, G. N.}
}
@article {4550,
	title = {A comparison of NMR distance determinations in the solid state by cross polarization, REDOR, and TEDOR techniques},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {11},
	year = {1999},
	note = {ISI Document Delivery No.: 253FETimes Cited: 14Cited Reference Count: 64},
	month = {Nov},
	pages = {1984-1993},
	type = {Article},
	abstract = {Solid-state NMR distance determinations using Hartmann-Hahn cross polarization between spin-1/2 nuclei (F-19/Si-29) are reported. F-19 {\textendash}> Si-29 polarization transfer for the T-1 silicon site in the clathrasil octadecasil shows an oscillatory behaviour as a function of the contact time. These oscillations were observed for non-spinning powder samples and also for different spinning speeds at the various MAS sideband matching conditions. Three analytical functions that allow efficient nonlinear least-square regression analyses of the experimental data to determine the internuclear distances for non-spinning powder samples as well as at the +/-1 and +/-2 MAS sideband matching conditions are reported. Using these functions, a F-19-Si-29 distance of 2.53 +/- 0.04 Angstrom was determined for the T-1 silicon in octadecasil from fitting of the oscillatory behaviour. This distance is in good agreement with that known from the X-ray structure and the previous F-19/Si-29 REDOR and TEDOR distance measurements. The advantages and limits of the different dipolar-based NMR techniques for heteronuclear distance determinations are examined and discussed.},
	keywords = {ANGLE-SPINNING NMR, cross polarization (CP), DISTANCE, distances F-19-Si-29, HELICAL PEPTIDE, HETERONUCLEAR DIPOLAR, interactions, INTERATOMIC, LOCK, NMR distance measurements, NUCLEAR-MAGNETIC-RESONANCE, octadecasil, PROTON-ENHANCED NMR, REDOR, ROTATIONAL-ECHO, SEQUENCES, SPIN-1/2 NUCLEI, TEDOR, TRANSIENT OSCILLATIONS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000083545300032},
	author = {Fyfe, C. A. and Lewis, A. R. and Chezeau, J. M.}
}
@article {4630,
	title = {Forces between like-charged plates in electrolyte solution: Ion-solvent packing versus electrostatic effects},
	journal = {Physical Review E},
	volume = {60},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 250XETimes Cited: 12Cited Reference Count: 19Part B},
	month = {Oct},
	pages = {4416-4422},
	type = {Article},
	abstract = {The anisotropic hypernetted-chain approximation is solved numerically for mixtures of neutral hard-sphere solvent particles and divalent counterions between charged plates. A detailed analysis of the different components of force acting between the plates is given. At separations of a few solvent diameters, it is shown that even at relatively high surface charge and moderate solvent density, the ionic contribution to the force tends to be dominated by the hard-core or packing component. If the ions and solvent particles are of equal size, then the net pressure between the plates can be reasonably well approximated by adding the pressures of pure one-component ionic and solvent systems. However, if the ion and solvent diameters are significantly different the pressure curve is more complex, and the simple superposition of the ionic and solvent pressures no longer works. For this case, we show that to a good approximation it is still possible to divide the pressure into electrostatic and hard-core components, but now the appropriate hard-core system must itself be a mixture of neutral hard spheres. [S1063-651X(99)08210-0].},
	keywords = {ELECTRICAL DOUBLE-LAYER, IMAGE, INHOMOGENEOUS COULOMB FLUIDS, interactions, MOLECULAR THEORY, NARROW SLITS, PLANAR SURFACES, SIMULATIONS, SOLVATION FORCES},
	isbn = {1063-651X},
	url = {<Go to ISI>://000083414900025},
	author = {Otto, F. and Patey, G. N.}
}
@article {3886,
	title = {Ferroelectric and dipolar glass phases of noncrystalline systems},
	journal = {Physical Review E},
	volume = {56},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: XM377Times Cited: 28Cited Reference Count: 43Part B},
	month = {Jul},
	pages = {562-570},
	type = {Article},
	abstract = {In a recent Letter [Phys. Rev. Lett. 75, 2360 (1995)] we briefly discussed the existence and nature of ferroelectric order in positionally disordered dipolar materials. Here we report further results and give a complete description of our work. Simulations of randomly frozen and dynamically disordered dipolar soft spheres are used to study ferroelectric ordering in noncrystalline systems. We also give a physical interpretation of the simulation results in terms of short- and long-range interactions. Cases where the dipole moment has one, two, and three components (Ising, XY, and XYZ models, respectively) are considered. It is found that the Ising model displays ferroelectric phases in frozen amorphous systems, while the XY and XYZ models form dipolar glass phases at low temperatures. In the dynamically disordered model the equations of motion are decoupled such that particle translation is completely independent of the dipolar forces. These systems spontaneously develop long-range ferroelectric order at nonzero temperature: despite the absence of any fined-tuned short-range spatial correlations favoring dipolar order. Furthermore, since this is a nonequilibrium model, we find that the paraelectric to ferroelectric transition depends on the particle mass. For the XY and XYZ models, the critical temperatures extrapolate to zero as the mass of the particle becomes infinite, whereas for the Ising model the critical temperature is almost independent of mass, and coincides with the ferroelectric transition found for the randomly frozen system at the same density. Thus in the infinite mass limit the results of the frozen amorphous systems are recovered.},
	keywords = {COMPUTER-SIMULATION, ELECTROSTATIC SYSTEMS, interactions, LIQUID-CRYSTAL, LONG-RANGE, ORIENTATIONAL GLASSES, PERIODIC BOUNDARY-CONDITIONS, RANDOM ANISOTROPY, RANDOM LEVY FLIGHTS, SPONTANEOUS MAGNETIC ORDER, VECTOR SPIN-GLASSES},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997XM37700005},
	author = {Ayton, G. and Gingras, M. J. P. and Patey, G. N.}
}
@article {4147,
	title = {Nuclear hyperfine interactions in the microwave spectrum of aluminium isocyanide},
	journal = {Chemical Physics Letters},
	volume = {278},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YF643Times Cited: 23Cited Reference Count: 34},
	month = {Oct},
	pages = {9-15},
	type = {Article},
	abstract = {The pure rotational spectrum of AINC has been measured between 11.9 and 24.0 GHz using a pulsed jet Fourier transform microwave spectrometer. The molecule was produced using a laser ablation source, in which the ablated Al metal reacted with cyanogen present in the Ar backing gas of the jet. Hyperfine structure due to both the Al-27 and N-14 nuclei has been observed. Nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for both nuclei along with an Al-N nuclear spin-spin coupling constant. The electronic structure of AINC has been investigated by estimating the degree of sp-hybridisation of the Al and N bonding orbitals. Comparisons have been made to similar linear metal isocyanide and aluminium halide species. (C) 1997 Elsevier Science B.V.},
	keywords = {ABINITIO, ALCL, interactions, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PREDICTION, ROTATIONAL SPECTRUM, SPECTROMETER, spectroscopic constants, SPIN},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1997YF64300002},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {3205,
	title = {MICROWAVE SPECTROSCOPIC INVESTIGATION OF THE MIXED RARE-GAS VAN-DER-WAALS TRIMERS NE2-KR AND NE2-XE},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: NA918Times Cited: 27Cited Reference Count: 45},
	month = {Mar},
	pages = {4171-4180},
	type = {Article},
	abstract = {Pure rotational spectra of six isotopomers of the rare gas trimer Ne-2-Kr and five isotopomers of the trimer Ne-2-Xe have been measured in their ground vibrational states using a Balle-Flygare-type cavity pulsed microwave Fourier transform spectrometer. Rotational constants have been evaluated, from which the geometries of the complexes have been derived. In the case of Ne-2-Kr it has been possible to obtain centrifugal distortion constants and to carry out a force field analysis. The magnitudes of the induced dipole moments of these trimers have been estimated from the {\textquoteright}{\textquoteright}pi/2 condition.{\textquoteright}{\textquoteright} The nuclear quadrupole hyperfine patterns due to Kr-83 and Xe-131 have been resolved, and the corresponding quadrupole coupling constants have been obtained. Observation of the spectra of these fundamental trimers has made it possible to compare their properties to those of their constituent rare gas dimers. The effects of three-body nonpairwise additive forces have been discussed in light of the structures obtained, the estimated induced dipole moments, and the nuclear quadrupole coupling constants.},
	keywords = {ABSORPTION-SPECTRA, AR2HCL, interactions, INTERATOMIC POTENTIALS, laser spectroscopy, POTENTIAL-ENERGY CURVE, RANGE, ROTATIONAL SPECTRA, TRIPLET DIPOLES, VANDERWAALS CLUSTER, XE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NA91800014},
	author = {Xu, Y. J. and Jager, W. and Gerry, M. C. L.}
}
