검색결과 : 12건
| No. | Article |
|---|---|
| 1 |
On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I) Fossgaard O, Gropen O, Valero MC, Saue T Journal of Chemical Physics, 118(23), 10418, 2003 |
| 2 |
Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels Fossgaard O, Gropen O, Eliav E, Saue T Journal of Chemical Physics, 119(18), 9355, 2003 |
| 3 |
Ab initio study of the two iso-electronic molecules NpO4- and UO42- Bolvin H, Wahlgren U, Gropen O, Marsden C Journal of Physical Chemistry A, 105(46), 10570, 2001 |
| 4 |
A combined experimental and density functional theory investigation of hydrocarbon activation at a cationic platinum(II) diimine aqua complex under mild conditions in a hydroxylic solvent Heiberg H, Johansson L, Gropen O, Ryan OB, Swang O, Tilset M Journal of the American Chemical Society, 122(44), 10831, 2000 |
| 5 |
Structure of uranium(VI) in strong alkaline solutions. A combined theoretical and experimental investigation Wahlgren U, Moll H, Grenthe I, Schimmelpfennig B, Maron L, Vallet V, Gropen O Journal of Physical Chemistry A, 103(41), 8257, 1999 |
| 6 |
Water complexes and hydrolysis of silicon tetrafluoride in the gas phase: An ab initio study Ignatov SK, Sennikov PG, Ault BS, Bagatur'yants AA, Simdyanov IV, Razuvaev AG, Klimov EJ, Gropen O Journal of Physical Chemistry A, 103(41), 8328, 1999 |
| 7 |
Reduction behavior of the early actinyl ions in aqueous solution Vallet V, Maron L, Schimmelpfennig B, Leininger T, Teichteil C, Gropen O, Grenthe I, Wahlgren U Journal of Physical Chemistry A, 103(46), 9285, 1999 |
| 8 |
C-H activation at a cationic platinum (II) center: A quantum chemical investigation Heiberg H, Swang O, Ryan OB, Gropen O Journal of Physical Chemistry A, 103(48), 10004, 1999 |
| 9 |
Extensive relativistic calculations on the palladium hydride molecule Sjovoll M, Fagerli H, Gropen O, Almlof J, Saue T, Olsen J, Helgaker T Journal of Chemical Physics, 107(14), 5496, 1997 |
| 10 |
Molecular structure and C-O stretch frequencies of the cobalt carbonyls Co(CO)(n), n=1, 4, as studied by density functional theory Ryeng H, Gropen O, Swang O Journal of Physical Chemistry A, 101(47), 8956, 1997 |