Search Results - "Blockhuys, F"

An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations by Geldof, D, Krishtal, A, Blockhuys, F, Van Alsenoy, C

“…In this work, a new partitioning method is presented which allows one to calculate properties of radicals, in particular, atomic spin populations. The method…”
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FOHI-D: an iterative Hirshfeld procedure including atomic dipoles by Geldof, D, Krishtal, A, Blockhuys, F, Van Alsenoy, C

“…In this work, a new partitioning method based on the FOHI method (fractional occupation Hirshfeld-I method) will be discussed. The new FOHI-D method uses an…”
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A novel approach simulating pressure on square ice clusters by Van Alsenoy, C., March, N.H., Blockhuys, F.

“…The recent experimental discovery of square ice under pressure has motivated the present study of some purely planar cluster of N water molecules by quantum…”
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White light emission from a single layer organic light emitting diode fabricated by spincoating by Yang, J.P, Jin, Y.D, Heremans, P.L, Hoefnagels, R, Dieltiens, P, Blockhuys, F, Geise, H.J, Van der Auweraer, M, Borghs, G

“…We report on white light emission from an organic light emitting diode (OLED) prepared by spin coating. The organic layer is a single layer of polystyrene, in…”
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Fast identification of ten clinically important micro-organisms using an electronic nose by Moens, M, Smet, A, Naudts, B, Verhoeven, J, Ieven, M, Jorens, P, Geise, H.J, Blockhuys, F

“…To evaluate the electronic nose (EN) as method for the identification of ten clinically important micro-organisms. A commercial EN system with a series of ten…”
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Synthesis and Optical Properties of Polystyrene Bearing Stilbenoid Side Chains by Aerts, G, Wuyts, C, Dermaut, W, Goovaerts, E, Geise, H. J, Blockhuys, F

“…Four series of random graft copolymers with stilbenoid side chains on a polystyrene (PS) backbone were synthesized, and their optical properties were compared…”
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Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations by Geldof, D., Tassi, M., Carleer, R., Adriaensens, P., Roevens, A., Meynen, V., Blockhuys, F.

“…A DFT study on the adsorption of a series of phosphonic acids (PAs) on the TiO2 anatase (101) and (001) surfaces was performed. The adsorption energies and…”
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Exploring the reactivity of aliphatic and phenolic hydroxyl groups in lignin hydrogenolysis oil towards urethane bond formation by Rubens, M., Wesemael, M. Van, Feghali, E., Lufungula, L. Luntadila, Blockhuys, F., Vanbroekhoven, K., Eevers, W., Vendamme, R.

“…Lignin is the second most abundant natural polymer that exhibits a complex structure with various amounts of aliphatic and phenolic hydroxides. The use of…”
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A Volume-Corrected Kratky Model and the Influence of the Shape of the Orientation Distribution Function on the Molecular Orientation in PPV and Its Precursor by Dermaut, W., Van den Kerkhof, T., Goderis, B., Mertens, R., Dolbnya, I., van der Veken, B. J., Blockhuys, F., Geise, H. J.

“…The molecular orientation in cold-stretched PPV films was studied with synchrotron WAXD. The results showed that the degree of orientation is comparable to…”
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Blue organic light-emitting diode using 1,4-bis(1,1-diphenyl-2-ethenyl)benzene as an emitter by Yang, J.P., Heremans, P.L., Hoefnagels, R., Tachelet, W., Dieltiens, P., Blockhuys, F., Geise, H.J., Borghs, G.

“…We report on the properties of 1,4-bis(1,1-diphenyl-2-ethenyl)benzene (PEB) as the active material for blue electroluminescent diodes. The diodes are…”
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Assessing the Molecular Weight of a Conducting Polymer by Grazing Emission XRF by Blockhuys, F, Claes, M, Van Grieken, R, Geise, H. J

“…A spray coated thin film of all-E-poly[(3-methoxy-2,5-thiophenediyl-1‘,2‘-ethenediyl)(4‘ ‘-methoxy-2‘ ‘,5‘ ‘-thiophenediyl-1‘ ‘,2‘ ‘-ethenediyl)], a conducting…”
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Characterization of polar organosulfates in secondary organic aerosol from the unsaturated aldehydes 2-E-pentenal, 2-E-hexenal, and 3-Z-hexenal by Shalamzari, Mohammad Safi, Vermeylen, Reinhilde, Blockhuys, Frank, Kleindienst, Tadeusz E, Lewandowski, Michael, Szmigielski, Rafal, Rudzinski, Krzysztof J, Spólnik, Grzegorz, Danikiewicz, Witold, Maenhaut, Willy, Claeys, Magda

“…We show in the present study that the unsaturated aldehydes 2-E-pentenal, 2-E-hexenal, and 3-Z-hexenal are biogenic volatile organic compound (BVOC) precursors…”
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Binding modes of phosphonic acid derivatives adsorbed on TiO^sub 2^ surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations by Geldof, D, Tassi, M, Carleer, R, Adriaensens, P, Roevens, A, Meynen, V, Blockhuys, F

“…A DFT study on the adsorption of a series of phosphonic acids (PAs) on the TiO2 anatase (101) and (001) surfaces was performed. The adsorption energies and…”
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Cis / trans -isomerizations in 1,2-bis(2-thienyl)ethene derivatives: a joint experimental and computational approach by Blockhuys, F., Hoefnagels, R., Peten, C., Van Alsenoy, C., Geise, H.J.

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Towards lignin-based polyurethanes: a computational study of the influence of the reactants structure on the formation of urethanes in the presence of tin(II) dicarboxylate as a catalyst by Luntadila Lufungula, L., Vendamme, R., Eevers, W., Feghali, E., Rubens, M., Van Wesemael, M., Vanbroekhoven, K., Blockhuys, F.

“…•The SnII catalysed urethane formation of several lignin model alcohols was investigated computationally.•N-coordination of the isocyanate is both kinetically…”
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Determination of the configuration of a trisubstituted ethene by experimental and theoretical methods by Blockhuys, F, Hoefnagels, R, Van Alsenoy, C, Geise, H.J, Jonckers, T, Dommisse, R

“…We report on various attempts to determine the configuration of the double bond of a trisubstituted ethene and demonstrate that ab initio calculations of NMR…”
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Application of Poly(thienylene vinylene) as a chemiresistor for organic vapours by De Wit, M., Vanneste, E., Blockhuys, F., Geise, H.J., Mertens, R., Nagels, P.

“…Results are reported about the application of iodine doped Poly(thienylene vinylene) (PTV) as a conductimetric sensor. A description is given of the layout of…”
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Effects of pellet morphology and ozone-treatment on the electrical conductivity of pressed poly(3-pentylthiophene) powder by Nowaczyk, J., Blockhuys, F., Czerwiński, W.

“…► Electrical properties of powder of infusible poly(3-pentylthiophene). ► Impedance spectroscopy of Au/poly(3-pentylthiophene)/Au sandwich system. ►…”
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Investigation of the reactivity of thiophene compounds towards butyllithium using the molecular electrostatic potential by Blockhuys, F., Peten, C., Van Alsenoy, C., Geise, H.J.

“…We calculated the total molecular electrostatic potential of six thiophene derivatives. This potential portrays the path of approach and coordination site of…”
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Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms by Geldof, D., Krishtal, A., Blockhuys, F., Van Alsenoy, C.

“…A quantum chemical study was performed on ten different self-doping PPV oligomers. The geometry and the different weak intramolecular interactions were…”
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