Ulf Wahlgren

Overview

Best Publications

• A mean-field spin-orbit method applicable to correlated wavefunctions

  Bernd A. Heß;Christel M. Marian;Ulf Wahlgren;Odd Gropen

  1355
  Citations

• Potential energy surface for the model unimolecular reaction HNC → HCN

  Peter K. Pearson;Henry F. Schaefer;Ulf Wahlgren

  227
  Citations

• Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods

  Ralf Aakesson;Lars G. M. Pettersson;Magnus Sandstroem;Ulf Wahlgren

  226
  Citations

• On the cluster convergence of chemisorption energies

  Itai Panas;Josef Schüle;Per E.M. Siegbahn;Ulf Wahlgren

  225
  Citations

• Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation

  U. Wahlgren;H. Moll;I. Grenthe;B. Schimmelpfennig

  215
  Citations

• Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry.

  Valérie Vallet;Ulf Wahlgren;Bernd Schimmelpfennig;Henry Moll

  174
  Citations

• A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH

  Christel M. Marian;Ulf Wahlgren

  167
  Citations

• Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods.

  Valérie Vallet;Ulf Wahlgren;Ingmar Grenthe

  150
  Citations

• SCF ab‐initio ground state energy surfaces for CO2 and CO2−

  J. Pacansky;U. Wahlgren;P. S. Bagus

  149
  Citations

• The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as Studied by Quantum Chemical Methods

  Valérie Vallet;Ulf Wahlgren;Bernd Schimmelpfennig;Zoltan Szabo

  145
  Citations

• The electronic structure of the azabenzenes an ab initio MO-SCF-LCAO study

  J. Almlöf;B. Roos;U. Wahlgren;H. Johansen

  143
  Citations

• Effective core potential calculations using frozen orbitals. Applications to transition metals

  Lars G.M. Pettersson;Ulf Wahlgren;Odd Gropen

  141
  Citations

• Actinide Chemistry in Solution, Quantum Chemical Methods and Models

  Valerie Vallet;Peter Macak;Ulf Wahlgren;Ingmar Grenthe

  135
  Citations

• Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

  O.L. Malkina;B. Schimmelpfennig;M. Kaupp;B.A. Hess

  134
  Citations

• An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

  L. Pettersson;U. Wahlgren

  130
  Citations

• SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O

  H. Ågren;S. Svensson;U.I. Wahlgren

  128
  Citations

• Effective core potential parameters for first‐ and second‐row atoms

  Lars G. M. Pettersson;Ulf Wahlgren;Odd Gropen

  126
  Citations

• Rates and Mechanisms of Water Exchange of UO22+(aq) and UO2(oxalate)F(H2O)2-: A Variable-Temperature 17O and 19F NMR Study

  Ildikó Farkas;István Bányai;Zoltán Szabó;Ulf Wahlgren

  125
  Citations

• 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 Tutton's salts

  B Beagley;A Eriksson;J Lindgren;I Persson

  103
  Citations

• Hydrogen bond studies

  Jan Almlöf;Ulf Wahlgren

  102
  Citations

• Model studies of the chemisorption of hydrogen and oxygen on Cu(100).

  Anders Mattsson;Itai Panas;Per Siegbahn;Ulf Wahlgren

  97
  Citations