Chelate Effect and Thermodynamics of Metal Complex Formation in Solution:  A Quantum Chemical Study von Vallet, Valérie, Wahlgren, Ulf, Grenthe, Ingmar

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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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Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution von Réal, Florent, Vallet, Valérie, Wahlgren, Ulf, Grenthe, Ingmar

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Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry von Vallet, Valérie, Wahlgren, Ulf, Schimmelpfennig, Bernd, Moll, Henry, Szabó, Zoltán, Grenthe, Ingmar

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Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods von Vallet, Valérie, Wahlgren, Ulf, Grenthe, Ingmar

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A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq) von Macak, Peter, Tsushima, Satoru, Wahlgren, Ulf, Grenthe, Ingmar

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Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods von Aakesson, Ralf, Pettersson, Lars G. M, Sandstroem, Magnus, Wahlgren, Ulf

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Quantum chemical calculations of reduction potentials of AnO(2)(2+)/AnO(2)(+) (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples von Tsushima, Satoru, Wahlgren, Ulf, Grenthe, Ingmar

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Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications von Gagliardi, Laura, Schimmelpfennig, Bernd, Maron, Laurent, Wahlgren, Ulf, Willetts, Andrew

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Actinide Chemistry in Solution, Quantum Chemical Methods and Models von Vallet, Valerie, Macak, Peter, Wahlgren, Ulf, Grenthe, Ingmar

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On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f actinide species von Fromager, Emmanuel, Réal, Florent, Wåhlin, Pernilla, Wahlgren, Ulf, Jensen, Hans Jørgen Aa

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Charge Transfer in Uranyl(VI) Halides [UO2X4]2− (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra von Ruipérez, Fernando, Wahlgren, Ulf

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On the efficiency of an effective Hamiltonian in spin-orbit CI calculations von Schimmelpfennig, Bernd, Maron, Laurent, Wahlgren, Ulf, Teichteil, Christian, Fagerli, Hilde, Gropen, Odd

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On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species von Fromager, Emmanuel, Réal, Florent, Wåhlin, Pernilla, Wahlgren, Ulf, Jensen, Hans Jørgen Aa

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Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period von Aakesson, Ralf, Pettersson, Lars G. M, Sandstroem, Magnus, Wahlgren, Ulf

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The mechanism of water exchange in AmO2(H2O)5(2+) and in the isoelectronic UO2(H2O)5(+) and NpO2(H2O)5(2+) complexes as studied by quantum chemical methods von Vallet, Valérie, Privalov, Timofei, Wahlgren, Ulf, Grenthe, Ingmar

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Effects of the first hydration sphere and the bulk solvent on the spectra of the f2 isoelectronic actinide compounds: U4+, NpO2+, and PUO22 von DANILO, Cécile, VALLET, Valérie, FLAMENT, Jean-Pierre, WAHLGREN, Ulf

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An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State von Wåhlin, Pernilla, Danilo, Cécile, Vallet, Valérie, Réal, Florent, Flament, Jean-Pierre, Wahlgren, Ulf

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New relativistic effective core potentials for heavy elements von Wittborn, Christina, Wahlgren, Ulf

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A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster von Strømsnes, Hege, Jusuf, Sutjano, Schimmelpfennig, Bernd, Wahlgren, Ulf, Gropen, Odd

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