Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation von Wahlgren, U, Moll, H, Grenthe, I, Schimmelpfennig, B, Maron, L, Vallet, V, Gropen, O

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On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I) von Fossgaard, O., Gropen, O., Valero, M. Corral, Saue, T.

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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... von Heiberg, Hanne, Johansson, Lars, Gropen, Odd, Ryan, Olav B, Swang, Ole, Tilset, Mats

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Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels von Fossgaard, O., Gropen, O., Eliav, E., Saue, T.

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Principles of direct 4-component relativistic SCF: application to caesium auride von SAUE, By T., FAEGRI, K., HELGAKER, T., GROPEN, O.

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An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling von Ellingsen, K., Saue, T., Pouchan, C., Gropen, O.

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The electronic structure of the PtH molecule : fully relativistic configuration interaction calculations of the ground and excited states von VISSCHER, L, SAUE, T, NIEUWPOORT, W. C, FAEGRI, K, GROPEN, O

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A mean-field spin-orbit method applicable to correlated wavefunctions von Heß, Bernd A., Marian, Christel M., Wahlgren, Ulf, Gropen, Odd

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Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface von Strømsnes, H., Jusuf, S., Bagatur'yants, A., Gropen, O., Wahlgren, U.

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Spectroscopy of NbO: Characterization of the Doublet Manifold von Launila, O., Schimmelpfennig, B., Fagerli, H., Gropen, O., Taklif, A.G., Wahlgren, U.

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Dynamic dipole polarizabilities for the ground 4 1S and the low-lying 4 1,3P and 5 1,3S excited states of Zn. Calculation of long-range coefficients of Zn2 von Ellingsen, K, Mérawa, M, Rérat, M, Pouchan, C, Gropen, O

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An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling von Ellingsen, K., Saue, T., Pouchan, C., Gropen, O.

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The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and YbH von Heiberg, Hanne, Gropen, Odd, Laerdahl, Jon K., Swang, Ole, Wahlgren, Ulf

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Ab Initio Study of the Two Iso-electronic Molecules NpO4- and UO42 von BOLVIN, Hélène, WAHLGREN, Ulf, GROPEN, Odd, MARSDEN, Colin

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The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction von Gove, S.K, Gropen, O, Fægri, K, Haaland, A, Martinsen, K.-G, Strand, T.G, Volden, H.V, Swang, O

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Relativistic effects on the bonding of heavy and superheavy hydrogen halides von Saue, Trond, Faegri, Knut, Gropen, Odd

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On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals von Schimmelpfennig, Bernd, Maron, Laurent, Wahlgren, Ulf, Teichteil, Christian, Fagerli, Hilde, Gropen, Odd

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Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface von Bagatur’yants, A.A, Ignatov, S.K, Razuvaev, A.G, Gropen, O

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Reduction of uranyl by hydrogen: an ab initio study von Vallet, Valérie, Schimmelpfennig, Bernd, Maron, Laurent, Teichteil, Christian, Leininger, Thierry, Gropen, Odd, Grenthe, Ingmar, Wahlgren, Ulf

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Heterolytic activation of CH bond in methane with (HNCHCHNH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of activation mechanisms von Heiberg, Hanne, Gropen, Odd, Swang, Ole

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