O. Gropen

发表

Model Studies of Chemisorption on Platinum Surfaces

J. Almlöf, O. Gropen, U. Wahlgren, 1992 .

RECP calculations for reactions of H2 with Pt, Os, Ir, and Re — a systematic comparison

E. Karlsen, M. Sjøvoll, O. Swang, 1994 .

O. Swang, O. Gropen, K. Fœgri, 1992 .

Heterolytic Activation of c-h bond in methane with (HN=CHCH=NH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of Activation mechanisms

O. Swang, O. Gropen, H. Heiberg, 2003 .

A Theoretical Study of the Chemisorption of Methane on a Ni(1,0,0) Surface

O. Swang, O. Gropen, U. Wahlgren, 1991 .

A theoretical study of the chemisorption of methane on a Ni(100) surface

P. Siegbahn, O. Swang, O. Gropen, 1991 .

Dynamic dipole polarizabilities for the ground 4 1S and the low-lying 4 1,3P and 5 1,3S excited states of Zn. Calculation of long-range coefficients of Zn2

M. Rérat, C. Pouchan, O. Gropen, 2001 .

On the bonding and electronic structure of boronoxygen complexes. AB initio MO-calculations on BH3OH2, (BH2OH)2 and related compounds

O. Gropen, E. Flood, 1976 .

Model potential SCF calculations on Cl2, Br2, I2

A. D. McLean, S. Huzinaga, O. Gropen, 1980 .

Ab initio calculations of the ${} ^2{\bi P}_{{\b 1}\over {\b 2}} \hbox{-}{} ^2{\bi P}_{{\b 3} \over {\b 2}} $ splitting in the thallium atom

H. Fagerli, B. Schimmelpfennig, M. Sjøvoll, 1997 .

A determinantal approach to spin-orbit configuration interaction

J. Olsen, M. Sjøvoll, O. Gropen, 1997 .

Effective core potential calculations on small molecules containing transition metal atoms

L. Pettersson, O. Gropen, U. Wahlgren, 1982 .

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

L. Pettersson, O. Gropen, U. Wahlgren, 1983 .

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

L. Pettersson, O. Gropen, U. Wahlgren, 1987 .

Liquid ESCA measurements and ECP calculations on the 3d spectrum of I3

H. Siegbahn, O. Gropen, U. Wahlgren, 1983 .

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

O. Swang, M. Tilset, O. Gropen, 2000 .

Failure of the CNDO/2 method to predict the barriers and conformations in some conjugated systems

H. Seip, O. Gropen, 1971 .

The gas phase structures of tungsten chlorides: density functional theory calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6

B. Schimmelpfennig, A. Haaland, O. Gropen, 2001 .

The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction

O. Swang, A. Haaland, O. Gropen, 1999 .

Theoretical cluster model studies of bimetallic heterogeneous catalysis: dissociation of hydrogen on pure and rhenium-doped Pt(1,0,0)

E. Baerends, O. Swang, O. Gropen, 1996 .

Approximate Self-consistent Field Molecular Orbital Calculation on Trithiadiborolane, Dichlorotrithiadiborolane, Dimethyltrithiadiborolane, Trioxadiborolane, Dichlorotrioxadiborolane, and Dimethyltrioxadiborolane.

C. Swahn, O. Gropen, U. Wennström, 1973 .

Principles of direct 4-component relativistic SCF: application to caesium auride

Trygve Helgaker, Trond Saue, Odd Gropen, 1997 .

Barrier to internal rotation and π-bonding in mercaptoborane, H2BSH, studied by ab initio calculations

H. Seip, O. Gropen, E. Nilssen, 1974 .

An efficient treatment of kinematic factors in pseudo-relativistic calculations of electronic structure

J. Almlöf, H. Fagerli, B. Schimmelpfennig, 1998 .

EXTENSIVE RELATIVISTIC CALCULATIONS ON THE PALLADIUM HYDRIDE MOLECULE

J. Olsen, T. Helgaker, J. Almlöf, 1997 .

Relativistic calculations on platinum hydride using effective core potentials and first‐order perturbation theory

J. Almlöf, O. Gropen, U. Wahlgren, 1992 .

The band structure of nickel: ab initio calculations on the Ni6 cluster

J. Almlöf, O. Gropen, 1992 .

Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface

S. Jusuf, O. Gropen, U. Wahlgren, 2001 .

Reduction of uranyl by hydrogen: an ab initio study

B. Schimmelpfennig, O. Gropen, U. Wahlgren, 1999 .

Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

O. Swang, O. Gropen, U. Wahlgren, 1996 .

The Relativistic Effective Core Potential Method

O. Gropen, 1988 .

A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster

B. Schimmelpfennig, S. Jusuf, O. Gropen, 2001 .

A LOCAL APPROXIMATION FOR RELATIVISTIC SCALAR OPERATORS APPLIED TO THE URANYL ION AND TO AU2

B. Schimmelpfennig, S. Jusuf, O. Gropen, 1998 .

Crystal Structure of the 1:1 Complex between Mesitylene and Hexafluorobenzene.

L. Ehrenberg, A. Lindberg, O. Gropen, 1971 .

Bonding and electronic structure in diatomic ThO: Quasirelativistic effective core potential calculations

P. Pyykkö, O. Gropen, U. Wahlgren, 1988 .

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

B. Schimmelpfennig, O. Gropen, U. Wahlgren, 1999 .

Fluoroalkyl Thieno- and Benzo-Fused gamma-Lactones.

J. Brunvoll, O. Gropen, M. Reinecke, 1993 .

Matrix Photochemistry of Methyltrioxorhenium(VII), CH3ReO3: Formation of the Methylidene Tautomer H2CRe(O)2OH and Its Potential Relevance to Olefin Metathesis

A. J. Downs, T. M. Greene, O. Gropen, 2001 .

A modified synthesis of (±)-(E)-7-methyl-1,6-dioxaspiro[4,5]decane

J. Brunvoll, K. Rypdal, O. Swang, 1993 .

The electronic structure,molecular properties and barriers to internal rotation of some conjugated boron compounds: AB INITIO MO-scf-lcao calculations on phosphinoborane

O. Gropen, 1977 .

Spin–orbit and correlation effects in platinum hydride (PtH)

J. Olsen, T. Helgaker, J. Almlöf, 1998 .

The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

L. Visscher, W. Nieuwpoort, O. Gropen, 1993 .

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

Christel M. Marian, Odd Gropen, B. A. Hess, 1996 .

Molecular structure of pentamethylantimony by gas electron diffraction ; structure and bonding in Sb(CH3)5 and Bi(CH3)5 studied by Ab initio MO calculations

J. Brunvoll, K. Rypdal, O. Swang, 1993 .

Structure and bonding in square-planar chalcogen rings

L. J. Sæthre, O. Gropen, 1992 .

Ab Initio calculations on the barrier to internal rotation and π-bonding in hydroxyalane

O. Gropen, E.Wisløff Nilssen, 1976 .

Ab initio molecular orbital calculations on H3AlOH2, (H2AlOH)2, and some related species

A. Haaland, O. Gropen, O. Stokkeland, 1975 .

Bonding and rotational barriers in H2Al(η2-C5H5) studied by ab initio molecular orbital calculations

A. Haaland, O. Gropen, 1975 .

Gaussian basis sets for the fourth‐row main group elements, In–Xe

O. Gropen, U. Wahlgren, A. Strömberg, 1983 .

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

C. Pouchan, O. Gropen, T. Saue, 2005 .

Ab initio calculations on the sulfite ion, SO/sub 3//sup 2 -/, and hydrogen sulfite ion, HSO/sub 3//sup -/ or SO/sub 2/OH/sup -/

O. Lindqvist, O. Gropen, U. Wahlgren, 1983 .

Open Shell SCF Theory: An ab Initio Study of Some Interstellar Molecules

R. Carbó, O. Gropen, 1980 .

The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and YbH

Jon K. Laerdahl, Odd Gropen, Ole Swang, 2003 .

Theoretical analysis of the electronic structure and molecular properties of thioborine, HSB and comparison with related compounds. An ab initio mo-cal

O. Gropen, E. Wisløff-Nilssen, 1976 .

Relativistic Effects in Chemistry

J. Almlöf, O. Gropen, 2007 .

Reduction Behavior of the Early Actinyl Ions in Aqueous Solution

B. Schimmelpfennig, O. Gropen, U. Wahlgren, 1999 .

Relativistic quantum mechanical methods in molecular calculations

O. Gropen, 2005 .

Theoretical cluster model studies of bimetallic heterogeneous catalysis : dissociation of hydrogen on a rhenium-doped nickel cluster

O. Swang, O. Gropen, K. Fægri, 1993 .

Effective core potential calculation using frozen orbitals applications on the fourth period main group elements

O. Gropen, U. Wahlgren, A. Strömberg, 1984 .

Non-relativistic and relativistic calculations on some Zn, Cd and Hg complexes

O. Gropen, U. Wahlgren, D. Strömberg, 1989 .

Photo-induced tautomerisation of methyltrioxorhenium(vii): the intermediate in olefin metathesis?

A. J. Downs, T. M. Greene, O. Gropen, 2000 .

Molecular structure and photoelectron spectra of H2S, H2Se, and H2Te. Effective core potential calculations on ground and valence ionic states

L. Saethre, O. Gropen, J. Müller, 1983 .

Clt2p–photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations

O. Gropen, T. Saue, H. Aksela, 1997 .

Vibrational and electronic structure of the3d−1→4p(π,σ)−2normal Auger spectrum of HBr studied by fully relativistic configuration-interaction calculations

O. Gropen, T. Saue, H. Aksela, 2000 .

Charge distribution in diatomic halides from electron spectroscopy

T. Thomas, L. J. Sæthre, O. Gropen, 1985 .

C−H Activation at a Cationic Platinum (II) Center: A Quantum Chemical Investigation

O. Swang, O. Gropen, H. Heiberg, 1999 .

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)

O. Gropen, T. Saue, M. C. Valero, 2003 .

Near Hartree–Fock calculations on I2 and its positive and negative ions

A. D. McLean, S. Huzinaga, O. Gropen, 1980 .

Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface

O. Gropen, A. Bagaturyants, S. Ignatov, 2000 .

On the efficiency of an effective Hamiltonian in spin-orbit CI calculations

Bernd Schimmelpfennig, Hilde Fagerli, Laurent Maron, 1998 .

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

O. Gropen, T. Saue, K. Fægri, 1996 .

Ab Initio Study of the Two Iso-electronic Molecules NpO4-and UO42-

O. Gropen, U. Wahlgren, C. Marsden, 2001 .

ChemInform Abstract: Ab initio study of the Two Iso-electronic Molecules NpO-4 and UO2-4O.

O. Gropen, U. Wahlgren, C. Marsden, 2002 .

31P NMR and potentiometric studies on the protonation of isopropyl esters of clodronic acid

J. Brunvoll, O. Gropen, J. Jokisaari, 1993 .

Effective core potential calculations on the NiH42− ion as a test case for studying rotational barriers

L. Pettersson, O. Gropen, U. Wahlgren, 1982 .

Rotational barrier and structure of aminoborane determined by AB initio calculations

H. Seip, O. Gropen, 1974 .

On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals

H. Fagerli, B. Schimmelpfennig, O. Gropen, 1998 .

Gaussian basis sets for the fifth row elements, Mo‐Cd, and the sixth row elements W‐RN

Odd Gropen, O. Gropen, 1987 .

Semi-empirical Parameters in pi-Electron Systems. X. The Nitrogen-Nitrogen Bond and Nitrogen-Methyl Bond.

N. A. Sörensen, O. Gropen, E. Sunde, 1970 .

Theoretical Study of Methane Activation by Re, Os, Ir, and Pt

O. Swang, O. Gropen, K. Fægri, 1994 .

Spin-orbit effects in the PtH+2 ion

H. Fagerli, B. Schimmelpfennig, O. Gropen, 1998 .

The binding in ClF3

L. Pettersson, P. Siegbahn, O. Gropen, 1983 .