Ulf Wahlgren - Publications, H-index & Citations

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species

IF4.7

2009-10-30

PREAI

Wahlin, Pernilla; Vallet, Valerie; Wahlgren, Ulf; Grenthe, Ingmar

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry (vol 40, pg 3519, 2001)

IF3.1

2009-08-04

PREAI

Fromager, Emmanuel; Real, Florent; Wahlin, Pernilla; Wahlgren, Ulf; Jensen, Hans Jorgen Aa.

Ab initio study of the mechanism for photoinduced yl-oxygen exchange in uranyl(VI) in acidic aqueous solution

IF4.7

2008-12-12

OAAI

Vallet, Valerie; Wahlgren, Ulf; Schimmelpfennig, Bernd; Moll, Henry; Szabo, Zoltan; Grenthe, Ingmar

Spin-orbit configuration interaction study of the electronic structure of the 5f2 manifold of U4+ and the 5f manifold of U5+

IF15.6

2008-08-08

PREAI

Real, Florent; Vallet, Valerie; Wahlgren, Ulf; Grenthe, Ingmar

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

IF3.1

2008-04-17

PREAI

Danilo, Cecile; Vallet, Valerie; Flament, Jean-Pierre; Wahlgren, Ulf

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2008-02-29

PREAI

Wahlin, Pernilla; Danilo, Cecile; Vallet, Valerie; Real, Florent; Flament, Jean-Pierre; Wahlgren, Ulf

Comment on The water-exchange mechanism of the [UO2(OH2)5]2+ ion revisited:: The importance of a proper treatment of electron correlation

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2007-12-07

PREAI

Vallet, Valerie; Wahlgren, Ulf; Grenthe, Ingmar

Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion:: A comparison between wave-function theory and density functional theory

A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)

IF3.1

2007-12-03

PREAI

Real, Florent; Vallet, Valerie; Marian, Christel; Wahlgren, Ulf

DALTON TRANSACTIONS

IF3.3

2006-01-01

PREAI

Macak, Peter; Tsushima, Satoru; Wahlgren, Ulf; Grenthe, Ingmar

Electron transfer in uranyl(VI)-uranyl(V) complexes in solution

The mechanism of water exchange in AmO2(H2O)52+ and in the isoelectronic UO2(H2O)5+ and NpO2(H2O)52+ complexes as studied by quantum chemical methods

IF15.6

2004-07-16

PREAI

Privalov, T; Macak, P; Schimmelpfennig, B; Fromager, E; Grenthe, I; Wahlgren, U

Structure and bonding in solution of dioxouranium(VI) oxalate complexes:: Isomers and intramolecular ligand exchange (vol 42, pg 1982, 2003)

IF15.6

2004-06-05

PREAI

Vallet, V; Privalov, T; Wahlgren, U; Grenthe, I

Chelate effect and thermodynamics of metal complex formation in solution: A quantum chemical study

IF4.7

2003-11-11

OAAI

Vallet, V; Moll, H; Wahlgren, U; Szabó, Z; Grenthe, I

Structure and bonding in solution of dioxouranium(VI) oxalate complexes: Isomers and intramolecular ligand exchange

IF15.6

2003-11-11

PREAI

Vallet, V; Wahlgren, U; Grenthe, I

Rates and mechanism of fluoride and water exchange in UO2F53- and [UO2F4(H2O)]2- studied by NMR spectroscopy and wave function based methods

IF4.7

2003-02-20

PREAI

Vallet, V; Moll, H; Wahlgren, U; Szabó, Z; Grenthe, I

The mechanism for water exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as studied by quantum chemical methods

IF4.7

2002-09-27

PREAI

Vallet, V; Wahlgren, U; Szabó, Z; Grenthe, I

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

IF15.6

2001-11-03

132

PREAI

Vallet, V; Wahlgren, U; Schimmelpfennig, B; Szabó, Z; Grenthe, I

Spectroscopy and MRCl calculations on CrF and CrCl

IF4.7

2001-06-07

142

PREAI

Vallet, V; Wahlgren, U; Schimmelpfennig, B; Moll, H; Szabó, Z; Grenthe, I

Rates and mechanisms of water exchange of UO22+(aq) and UO2(oxalate)F(H2O)2-:: A variable-temperature 17O and 19F NMR study

IF3.1

2001-05-22

PREAI

Koivisto, R; Launila, O; Schimmelpfennig, B; Simard, B; Wahlgren, U

Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg.: Part I

IF4.7

2000-01-29

103

PREAI

Farkas, I; Bányai, I; Szabó, Z; Wahlgren, U; Grenthe, I