Search Results - "Swang, O."

Formation enthalpies of NaMgH3 and KMgH3: A computational study by Klaveness, A, Swang, O, Fjellvåg, H

“…Crystal structures and enthalpies of formation of complex hydrides of magnesium have been investigated through band structure calculations based on density…”
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Crystal structures and electronic structures of alkali aluminohexahydrides from density functional calculations by Løvvik, O.M., Swang, O.

“…The crystal structure of four bialkali alanates has been calculated by accurate density functional band structure calculations: K 2LiAlH 6, K 2NaAlH 6, KNa…”
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A semi-empirical approach to accurate standard enthalpies of formation for solid hydrides by Klaveness, A., Fjellvåg, H., Kjekshus, A., Ravindran, P., Swang, O.

“…A semi-empirical method for estimation of enthalpies of formation of solid hydrides is proposed. The method is named Ionic for short. By combining…”
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Structure and stability of possible new alanates by Løvvik, O. M, Swang, O

“…Three new stable bialkalimetallic alanates are predicted by accurate density functional calculations: $\chem{K_2LiAlH_6}$, $\chem{K_2NaAlH_6}$, and…”
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A Combined Experimental and Density Functional Theory Investigation of Hydrocarbon Activation at a Cationic Platinum(II) Diimine Aqua Complex under Mild Conditions in a Hydroxylic Solvent by Heiberg, Hanne, Johansson, Lars, Gropen, Odd, Ryan, Olav B, Swang, Ole, Tilset, Mats

“…Controlled protonolysis of (Nf-Nf)Pt(CH3)2 (1; Nf-Nf = ArNCMeCMeNAr, Ar = 3,5-(CF3)2C6H3) with HBF4·Et2O in dichloromethane in the presence of small…”
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Surface stability of potassium nitrate (KNO 3) from density functional theory by Løvvik, O.M., Jensen, T.L., Moxnes, J.F., Swang, O., Unneberg, E.

“…Potassium nitrate has been studied by accurate DFT calculations. The bulk crystal structure and electronic structure were calculated and compared to previous…”
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Coordination Preference of Ga in Hydrides by Klaveness, A, Swang, O, Kjekshus, A, Fjellvåg, H

“…Aluminum and gallium show some interesting differences in their coordination chemistry. Solid GaH3 is unknown, in contrast to solid AlH3. Ga equivalents of…”
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On the Gas-Phase Chlorination of Ethane by Dahl, Ivar M, Myhrvold, Elisabeth M, Olsbye, Unni, Rohr, Friedemann, Rokstad, Odd A, Swang, Ole

“…The gas-phase chlorination of ethane has been studied experimentally and by simulation of the corresponding gas-phase reaction scheme. In addition, some key…”
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Methylation of Alkenes and Methylbenzenes by Dimethyl Ether or Methanol on Acidic Zeolites by Svelle, Stian, Kolboe, Stein, Swang, Ole, Olsbye, Unni

“…The methylation of propene and toluene with dimethyl ether has been studied using both experimental and theoretical methods, and the results are compared with…”
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CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study by Jensen, Morten B, Pettersson, Lars G. M, Swang, Ole, Olsbye, Unni

“…A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared…”
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The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction by Gove, S.K, Gropen, O, Fægri, K, Haaland, A, Martinsen, K.-G, Strand, T.G, Volden, H.V, Swang, O

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Theoretical Investigation of the Dimerization of Linear Alkenes Catalyzed by Acidic Zeolites by Svelle, Stian, Kolboe, Stein, Swang, Ole

“…The zeolite-catalyzed dimerization of ethene, propene, 1-butene, and trans-2-butene has been modeled using quantum chemical methods. Reactants, transition…”
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A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites by Svelle, Stian, Arstad, Bjørnar, Kolboe, Stein, Swang, Ole

“…A quantum chemical investigation of the methylation of alkenes by methanol over acidic zeolite catalysts has been performed. A cluster model consisting of four…”
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Theoretical Study of the Heptamethylbenzenium Ion. Intramolecular Isomerizations and C2, C3, C4 Alkene Elimination by Arstad, Bjørnar, Kolboe, Stein, Swang, Ole

“…Recent experimental work on the methanol-to-hydrocarbons (MTH) reaction in zeolite H−Beta suggests that the heptamethylbenzenium (heptaMB+) cation is an…”
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A Theoretical Investigation of the Methylation of Methylbenzenes and Alkenes by Halomethanes over Acidic Zeolites by Svelle, Stian, Kolboe, Stein, Olsbye, Unni, Swang, Ole

“…The reactivity of chloromethane, bromomethane, and iodomethane over acidic zeolite catalysts has been probed, using the methylation of ethene, propene, and…”
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A Theoretical Investigation on the Methylation of Methylbenzenes on Zeolites by Arstad, Bjørnar, Kolboe, Stein, Swang, Ole

“…Methylation of different methylbenzenes on a zeotype acid catalyst has been investigated through quantum chemical calculations on a cluster model. The…”
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Formation enthalpies of NaMgH 3 and KMgH 3 : A computational study by Klaveness, A, Swang, O, Fjellvåg, H

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Formation enthalpies of $\chem{NaMgH_3}$ and $\chem{KMgH_3}$: A computational study by Klaveness, A., Swang, O., Fjellvåg, H.

“…Crystal structures and enthalpies of formation of complex hydrides of magnesium have been investigated through band structure calculations based on density…”
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Theoretical Investigation of Arene Alkylation by Ethene and Propene over Acidic Zeolites by Arstad, Bjørnar, Kolboe, Stein, Swang, Ole

“…Arene alkylation with ethene or propene over acidic zeolites has been investigated by quantum chemical calculations using a simplified zeolite model; a four…”
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Modeling alkali alanates for hydrogen storage by density-functional band-structure calculations by Løvvik, Ole Martin, Swang, Ole, Opalka, Susanne M.

“…The alanates (complex aluminohydrides) have relatively high gravimetric hydrogen density and are among the most promising solid-state hydrogen-storage…”
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