A closer look on the coordination of soft nitrogen-donor ligands to Cm(iii): SO3-Ph-BTBP von Trumm, M, Wagner, C, Schimmelpfennig, B, Geist, A, Panak, P J

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The mechanism for water exchange in [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-), as studied by quantum chemical methods von Vallet, V, Wahlgren, U, Schimmelpfennig, B, Szabó, Z, Grenthe, I

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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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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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Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data von Privalov, Timofei, Schimmelpfennig, Bernd, Wahlgren, Ulf, Grenthe, Ingmar

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Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties von Iliaš, Miroslav, Kellö, Vladimı́r, Visscher, Lucas, Schimmelpfennig, Bernd

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Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory von Norman, Patrick, Schimmelpfennig, Bernd, Ruud, Kenneth, Jensen, Hans Jo/rgen Aa, Ågren, Hans

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Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution von Privalov, Timofei, Macak, Peter, Schimmelpfennig, Bernd, Fromager, Emmanuel, Grenthe, Ingmar, Wahlgren, Ulf

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Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms? von Malkina, O.L., Schimmelpfennig, B., Kaupp, M., Hess, B.A., Chandra, P., Wahlgren, U., Malkin, V.G.

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Ab initio calculations of zero-field splitting parameters in linear polyacenes von Loboda, O., Minaev, B., Vahtras, O., Schimmelpfennig, B., Ågren, H., Ruud, K., Jonsson, D.

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Metal-ion complexation effects in C 1s-NEXAFS spectra of carboxylic acids—Evidence by quantum chemical calculations von Armbruster, M.K., Schimmelpfennig, B., Plaschke, M., Rothe, J., Denecke, M.A., Klenze, R.

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Electronic g-tensors obtained with the mean-field spin–orbit Hamiltonian von Vahtras, Olav, Engström, Maria, Schimmelpfennig, Bernd

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The restricted active space (RAS) state interaction approach with spin–orbit coupling von Malmqvist, Per Åke, Roos, Björn O., Schimmelpfennig, Bernd

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MOLCAS: a program package for computational chemistry von Karlström, Gunnar, Lindh, Roland, Malmqvist, Per-Åke, Roos, Björn O, Ryde, Ulf, Veryazov, Valera, Widmark, Per-Olof, Cossi, Maurizio, Schimmelpfennig, Bernd, Neogrady, Pavel, Seijo, Luis

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Ab Initio Studies of Np and Pu Complexes and Reactions in the Gas Phase:  Structures and Thermodynamics von Schimmelpfennig, Bernd, Privalov, Timofei, Wahlgren, Ulf, Grenthe, Ingmar

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Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution von Fromager, Emmanuel, Vallet, Valerie, Schimmelpfennig, Bernd, Macak, Peter, Privalov, Timofei, Wahlgren, Ulf

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Reduction of Uranyl(VI) by Iron(II) in Solutions:  An Ab Initio Study von Privalov, Timofei, Schimmelpfennig, Bernd, Wahlgren, Ulf, Grenthe, Ingmar

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Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution von Macak, Peter, Fromager, Emmanuel, Privalov, Timofei, Schimmelpfennig, Bernd, Grenthe, Ingmar, Wahlgren, Ulf

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Density Functional Theory Calculations of Electron Paramagnetic Resonance Parameters of a Nitroxide Spin Label in Tissue Factor and Factor VIIa Protein Complex von Engström, Maria, Vaara, Juha, Schimmelpfennig, Bernd, Ågren, Hans

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Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) → UO2F+(Aq) + H+(Aq) von TORAISHI, Takashi, PRIVALOV, Timofei, SCHIMMELPFENNIG, Bernd, WAHLGREN, Ulf, GRENTHE, Ingmar

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