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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-10, Vol.103 (41), p.8257-8264

1999

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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)

The Journal of chemical physics, 2003-06, Vol.118 (23), p.10418-10430

2003

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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

Journal of the American Chemical Society, 2000-11, Vol.122 (44), p.10831-10845

2000

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Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9355-9363

2003

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

Molecular physics, 1997-08, Vol.91 (5), p.937-950

1997

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An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

Chemical physics, 2005-04, Vol.311 (1), p.35-44

2005

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

The Journal of chemical physics, 1993-11, Vol.99 (9), p.6704-6715

1993

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

Chemical physics letters, 1996-03, Vol.251 (5), p.365-371

1996

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

Theoretical chemistry accounts, 2001-10, Vol.106 (5), p.329-338

2001

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Spectroscopy of NbO: Characterization of the Doublet Manifold

Journal of molecular spectroscopy, 1997-11, Vol.186 (1), p.131-143

1997

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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

Journal of physics. B, Atomic, molecular, and optical physics, 2001-06, Vol.34 (12), p.2313-2323

2001

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

Chemical physics, 2005-04, Vol.311 (1-2), p.35-44

2005

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

Theoretical chemistry accounts, 2003-10, Vol.110 (3), p.118-125

2003

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-11, Vol.105 (46), p.10570-10576

2001

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

Journal of molecular structure, 1999-08, Vol.485-486, p.115-119

1999

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Relativistic effects on the bonding of heavy and superheavy hydrogen halides

Chemical physics letters, 1996-12, Vol.263 (3), p.360-366

1996

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

Materials science in semiconductor processing, 2000-03, Vol.3 (1-2), p.71-77

2000

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

Chemical physics letters, 1998-04, Vol.286 (3), p.267-271

1998

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Reduction of uranyl by hydrogen: an ab initio study

Chemical physics, 1999-06, Vol.244 (2), p.185-193

1999

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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

International journal of quantum chemistry, 2003, Vol.92 (4), p.391-399

2003

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Reduction Behavior of the Early Actinyl Ions in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-11, Vol.103 (46), p.9285-9289

1999

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A determinantal approach to spin-orbit configuration interaction

Theoretical chemistry accounts, 1997-10, Vol.97 (1-4), p.301-312

1997

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-12, Vol.103 (48), p.10004-10008

1999

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

Chemical physics letters, 1998-04, Vol.286 (3), p.261-266

1998

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

Journal of computational chemistry, 1987-10, Vol.8 (7), p.982-1003

Gropen, Odd

1987

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

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)

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

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

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

An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

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

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

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

Spectroscopy of NbO: Characterization of the Doublet Manifold

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

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

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

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

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

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

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

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

Reduction of uranyl by hydrogen: an ab initio study

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

Reduction Behavior of the Early Actinyl Ions in Aqueous Solution

A determinantal approach to spin-orbit configuration interaction

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

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

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

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