Ulf Wahlgren
Ulf Wahlgren
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A mean-field spin-orbit method applicable to correlated wavefunctions
BA Heß, CM Marian, U Wahlgren, O Gropen
Chemical Physics Letters 251 (5-6), 365-371, 1996
On the cluster convergence of chemisorption energies
I Panas, J Schüle, P Siegbahn, U Wahlgren
Chemical physics letters 149 (3), 265-272, 1988
Potential energy surface for the model unimolecular reaction HNC→ HCN
PK Pearson, HF Schaefer III, U Wahlgren
The Journal of Chemical Physics 62 (2), 350-354, 1975
Ligand field effects in the hydrated divalent and trivalent metal ions of the first and second transition periods
R Aakesson, LGM Pettersson, M Sandstroem, U Wahlgren
Journal of the American Chemical Society 116 (19), 8691-8704, 1994
Structure of uranium (VI) in strong alkaline solutions. A combined theoretical and experimental investigation
U Wahlgren, H Moll, I Grenthe, B Schimmelpfennig, L Maron, V Vallet, ...
The Journal of Physical Chemistry A 103 (41), 8257-8264, 1999
Solvent effects on uranium (VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry
V Vallet, U Wahlgren, B Schimmelpfennig, H Moll, Z Szabo, I Grenthe
Inorganic Chemistry 40 (14), 3516-3525, 2001
SCF abinitio ground state energy surfaces for CO2 and CO2
J Pacansky, U Wahlgren, PS Bagus
The Journal of Chemical Physics 62 (7), 2740-2744, 1975
The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as Studied by Quantum Chemical Methods
V Vallet, U Wahlgren, B Schimmelpfennig, Z Szabó, I Grenthe
Journal of the American Chemical Society 123 (48), 11999-12008, 2001
A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH
CM Marian, U Wahlgren
Chemical physics letters 251 (5-6), 357-364, 1996
The electronic structure of the azabenzenes an ab initio MO-SCF-LCAO study
J Almlöf, B Roos, U Wahlgren, H Johansen
Journal of Electron Spectroscopy and Related Phenomena 2 (1), 51-74, 1973
Effective core potential calculations using frozen orbitals. Applications to transition metals
LGM Pettersson, U Wahlgren, O Gropen
Chemical physics 80 (1-2), 7-16, 1983
Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?
OL Malkina, B Schimmelpfennig, M Kaupp, BA Hess, P Chandra, ...
Chemical physics letters 296 (1-2), 93-104, 1998
Actinide chemistry in solution, quantum chemical methods and models
V Vallet, P Macak, U Wahlgren, I Grenthe
Theoretical Chemistry Accounts 115 (2), 145-160, 2006
Probing the nature of chemical bonding in uranyl (VI) complexes with quantum chemical methods
V Vallet, U Wahlgren, I Grenthe
The Journal of Physical Chemistry A 116 (50), 12373-12380, 2012
Effective core potential parameters for first‐and second‐row atoms
LGM Pettersson, U Wahlgren, O Gropen
The Journal of chemical physics 86 (4), 2176-2184, 1987
SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O
H Ĺgren, S Svensson, UI Wahlgren
Chemical Physics Letters 35 (3), 336-344, 1975
Rates and Mechanisms of Water Exchange of UO22+(aq) and UO2(oxalate)F(H2O)2-:  A Variable-Temperature 17O and 19F NMR Study
I Farkas, I Bányai, Z Szabó, U Wahlgren, I Grenthe
Inorganic Chemistry 39 (4), 799-805, 2000
Theoretical study of water-exchange reactions for the divalent ions of the first transition period
R Akesson, LGM Pettersson, M Sandstroem, PEM Siegbahn, U Wahlgren
The Journal of Physical Chemistry 97 (15), 3765-3774, 1993
A computational and experimental study on the Jahn-Teller effect in the hydrated copper (II) ion. Comparisons with hydrated nickel (II) ions in aqueous solution and solid …
B Beagley, A Eriksson, J Lindgren, I Persson, LGM Pettersson, ...
Journal of Physics: Condensed Matter 1 (13), 2395, 1989
Model studies of the chemisorption of hydrogen and oxygen on nickel surfaces. I. The design of a one-electron effective core potential which includes 3d relaxation effects
I Panas, P Siegbahn, U Wahlgren
Chemical physics 112 (3), 325-337, 1987
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