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1

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

Ole Swang, Knut Faegri Jr., Odd Gropen, Ulf Wahlgren

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 618 KB

english, 1996

2

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

Hege Strømsnes, Sutjano Jusuf, Bernd Schimmelpfennig, Ulf Wahlgren, Odd Gropen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

3

Ab initio calculations on the sulfite ion, SO32-, and hydrogen sulfite ion, HSO3- or SO2OH-

Stroemberg, Ann, Gropen, Odd, Wahlgren, Ulf, Lindqvist, Oliver

Journal:

Inorganic Chemistry

Year:

1983

Language:

english

File:

PDF, 641 KB

english, 1983

4

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

Merethe Sjøvoll, Hilde Fagerli, Odd Gropen, Jan Almlöf, Jeppe Olsen, Trygve U. Helgaker

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 200 KB

english, 1998

5

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

Helene Bolvin, Ulf Wahlgren, Odd Gropen, Colin Marsden

Journal:

Year:

2002

File:

PDF, 27 KB

2002

6

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

Ann Strömberg, Odd Gropen, Ulf Wahlgren

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 383 KB

english, 1983

7

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

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 1.27 MB

english, 1987

8

Rotational barrier and structure of aminoborane determined by AB initio calculations

Odd Gropen, Hans M. Seip

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 233 KB

english, 1974

9

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

Ole Swang, Knut Fægri Jr., Odd Gropen

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 554 KB

english, 1993

10

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

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

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 529 KB

english, 1996

11

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

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

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 778 KB

english, 1983

12

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

Dan Strömberg, Odd Gropen, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.06 MB

english, 1989

13

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

Ole Swang, Knut Faegri Jr, Odd Gropen, Ulf Wahlgren, Per Siegbahn

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 819 KB

english, 1991

14

Relativistic quantum mechanical methods in molecular calculations

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

15

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

Trond Saue, Knut Faegri, Odd Gropen

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 508 KB

english, 1996

16

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

Bernd Schimmelpfennig, Laurent Maron, Ulf Wahlgren, Christian Teichteil, Hilde Fagerli, Odd Gropen

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 59 KB

english, 1998

17

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

Bernd Schimmelpfennig, Laurent Maron, Ulf Wahlgren, Christian Teichteil, Hilde Fagerli, Odd Gropen

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 70 KB

english, 1998

18

A local approximation for relativistic scalar operators applied to the uranyl ion and to Au2

Ulf Wahlgren, Bernd Schimmelpfennig, Sutjano Jusuf, Hege Strömsnes, Odd Gropen, Laurent Maron

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 63 KB

english, 1998

19

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

Odd Gropen, Ragnar Johansen, Arne Haaland, Oddvar Stokkeland

Journal:

Journal of Organometallic Chemistry

Year:

1975

Language:

english

File:

PDF, 630 KB

english, 1975

20

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

Odd Gropen, Arne Haaland

Journal:

Journal of Organometallic Chemistry

Year:

1975

Language:

english

File:

PDF, 368 KB

english, 1975

21

Reduction of uranyl by hydrogen: an ab initio study

Valérie Vallet, Bernd Schimmelpfennig, Laurent Maron, Christian Teichteil, Thierry Leininger, Odd Gropen, Ingmar Grenthe, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 90 KB

english, 1999

22

Investigation of the low-lying excited states of PuO22+

Laurent Maron, Thierry Leininger, Bernd Schimmelpfennig, Valérie Vallet, Jean-Louis Heully, Christian Teichteil, Odd Gropen, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 80 KB

english, 1999

23

Heterolytic activation of CH bond in methane with (HNCHCHNH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of activation mechanisms

Hanne Heiberg, Odd Gropen, Ole Swang

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 138 KB

english, 2003

24

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

Hanne Heiberg, Odd Gropen, Jon K. Laerdahl, Ole Swang, Ulf Wahlgren

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2003

Language:

english

File:

PDF, 210 KB

english, 2003

25

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

Ulf Wahlgren, Merethe Sjøvoll, Hilde Fagerli, Odd Gropen, Bernd Schimmelpfennig

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 346 KB

english, 1997

26

A determinantal approach to spin-orbit configuration interaction

Merethe Sjøvoll, Odd Gropen, Jeppe Olsen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 456 KB

english, 1997

27

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

Merethe Sjøvoll, Hilde Fagerli, Odd Gropen, Jan Almlöf, Bernd Schimmelpfennig, Ulf Wahlgren

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 221 KB

english, 1998

28

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

Odd Gropen, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 301 KB

english, 1992

29

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

Mats Arbman, Sven Holmberg, Martin Lundholm, Hans Siegbahn, Odd Gropen, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 592 KB

english, 1983

30

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

Even Flood, Odd Gropen

Journal:

Journal of Organometallic Chemistry

Year:

1976

Language:

english

File:

PDF, 702 KB

english, 1976

31

Spin-orbit effects in the PtH+2 ion

Hilde Fagerli, Bernd Schimmelpfennig, Odd Gropen, Ulf Wahlgren

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 162 KB

english, 1998

32

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

Schimmelpfennig, Bernd, Wahlgren, Ulf, Gropen, Odd, Haaland, Arne

Journal:

Journal of the Chemical Society Dalton Transactions

Year:

2001

Language:

english

File:

PDF, 235 KB

english, 2001

33

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

Christel M. Marian, Ulf Wahlgren, Odd Gropen, Pekka Pyykkö

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.01 MB

english, 1988

34

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

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

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 843 KB

english, 1987

35

The binding in ClF 3

Pettersson, Lars G.M., Siegbahn, Per E.M., Gropen, Odd

Journal:

Molecular Physics

Year:

1983

Language:

english

File:

PDF, 920 KB

english, 1983

36

Extensive relativistic calculations on the palladium hydride molecule

Sjo̸voll, Merethe, Fagerli, Hilde, Gropen, Odd, Almlöf, Jan, Saue, Trond, Olsen, Jeppe, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 411 KB

english, 1997

37

RECP calculations for reactions of H2with Pt, Os, Ir, and Re — a systematic comparison

Odd Gropen, Merethe Sjøvoll, Hege Strømsnes, Elly Karlsen…

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1995

Language:

english

File:

PDF, 54 KB

english, 1995

38

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, Hanne, Johansson, Lars, Gropen, Odd, Ryan, Olav B., Swang, Ole, Tilset, Mats

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 193 KB

english, 2000

39

Water Complexes and Hydrolysis of Silicon Tetrafluoride in the Gas Phase: An ab Initio Study

Ignatov, Stanislav K., Sennikov, Petr G., Ault, Bruce S., Bagatur'yants, Alexander A., Simdyanov, Igor V., Razuvaev, Alexey G., Klimov, Eugene Ju., Gropen, Odd

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 94 KB

english, 1999

40

Matrix Photochemistry of Methyltrioxorhenium(VII), CH 3 ReO 3 : Formation of the Methylidene Tautomer H 2 CRe(O) 2 OH and Its Potential Relevance to Olefin Metathesis

Morris, Leigh J., Downs, Anthony J., Greene, Tim M., McGrady, G. Sean, Herrmann, Wolfgang A., Sirsch, Peter, Scherer, Wolfgang, Gropen, Odd

Journal:

Organometallics

Year:

2001

Language:

english

File:

PDF, 139 KB

english, 2001

41

Molecular Structure and C−O Stretch Frequencies of the Cobalt Carbonyls Co(CO) n , n = 1, 4, As Studied by Density Functional Theory

Ryeng, Hege, Gropen, Odd, Swang, Ole

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 95 KB

english, 1997

42

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

Heiberg, Hanne, Swang, Ole, Ryan, Olav B., Gropen, Odd

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 74 KB

english, 1999

43

Structure of Trimethyldioxorhenium, (CH 3 ) 3 ReO 2 , As Studied by Spectroscopic Methods, Gas Electron Diffraction, and Density Functional Theory Calculations. Tilted Methyl Groups: Agostic C−H···M Interactions or Bent M−C Bonds?

Haaland, Arne, Scherer, Wolfgang, Volden, Hans Vidar, Verne, Hans Peter, Gropen, Odd, McGrady, G. Sean, Downs, Anthony J., Dierker, Gereon, Herrmann, Wolfgang A., Roesky, Peter W., Geisberger, Martin

Journal:

Organometallics

Year:

2000

Language:

english

File:

PDF, 145 KB

english, 2000

44

Reduction Behavior of the Early Actinyl Ions in Aqueous Solution

Vallet, Valérie, Maron, Laurent, Schimmelpfennig, Bernd, Leininger, Thierry, Teichteil, Christian, Gropen, Odd, Grenthe, Ingmar, Wahlgren, Ulf

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 57 KB

english, 1999

45

Ab Initio Study of the Two Iso-electronic Molecules NpO 4- and UO 42-

Bolvin, Hélène, Wahlgren, Ulf, Gropen, Odd, Marsden, Colin

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 141 KB

english, 2001

46

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

Morris, Leigh J., Downs, Anthony J., Greene, Tim M., McGrady, G. Sean, Herrmann, Wolfgang A., Sirsch, Peter, Gropen, Odd, Scherer, Wolfgang

Journal:

Chemical Communications

Year:

2000

Language:

english

File:

PDF, 52 KB

english, 2000

47

Structure and bonding in square-planar chalcogen rings

Saethre, Leif J., Gropen, Odd

Journal:

Canadian Journal of Chemistry

Year:

1992

Language:

english

File:

PDF, 326 KB

english, 1992

48

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

Gropen, Odd, Almlöf, Jan, Wahlgren, Ulf

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 533 KB

english, 1992

49

Relativistic and electron-correlation contributions to the dipole polarizability of the alkaline-earth-metal atoms Ca, Sr, and Ba

Sadlej, Andrzej J., Urban, Miroslav, Gropen, Odd

Journal:

Physical Review A

Year:

1991

Language:

english

File:

PDF, 424 KB

english, 1991

50

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

Strömberg, Ann, Gropen, Odd, Wahlgren, Ulf

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 492 KB

english, 1984