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51

The dissociation energy of N2

Jan AlmlÖf, Bradley J. Deleeuw, Peter R. Taylor, Charles W. Bauschlicher Jr., Per Siegbahn

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 576 KB

english, 1989

52

Introduction

Jan Almlöf, Ron Shepard, Robert Harrison

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 114 KB

english, 1991

53

A fragment multipole approach to long-range Coulomb interactions in Hartree–Fock calculations on large systems

Itai Panas, Jan Almlöf

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 690 KB

english, 1992

54

Molecular vibrations in a gradient extremal path

Norihiro Shida, Jan E. Almlöf, Paul F. Barbara

Journal:

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

Year:

1989

Language:

english

File:

PDF, 1.25 MB

english, 1989

55

Hydrogen bond studies

Jan Almlöf, Ulf Wahlgren

Journal:

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

Year:

1973

Language:

english

File:

PDF, 402 KB

english, 1973

56

SCF and CASSCF studies of geometrical rearrangements in LiBO

Alexandr V. Nemukhin, Jan E. Almlöf, Anders Heiberg

Journal:

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

Year:

1981

Language:

english

File:

PDF, 353 KB

english, 1981

57

Oxygen chemisorption on metal surfaces using the cluster model: Basis set effects

Ulf Wahlgren, Per Siegbahn, Jan Almlöf

Journal:

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

Year:

1991

Language:

english

File:

PDF, 402 KB

english, 1991

58

Exploiting non-abelian point group symmetry in direct two-electron integral transformations

Marco Häser, Jan Almlöf, Martin W. Feyereisen

Journal:

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

Year:

1991

Language:

english

File:

PDF, 447 KB

english, 1991

59

Møller-Plesset correlation energies in a localized orbital basis using a Laplace transform technique

Angela K. Wilson, Jan Almlöf

Journal:

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

Year:

1997

Language:

english

File:

PDF, 926 KB

english, 1997

60

Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations

Jan Erik Almlöf

Journal:

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

Year:

1997

Language:

english

File:

PDF, 245 KB

english, 1997

61

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

62

The molecular structure of lithium nitrate as determined by ab initio calculations

Jan Almlöf, Anatolyi A. Ischenko

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 372 KB

english, 1979

63

Conformational analysis of primary ethylene ozonide by gradient and multiconfigurational scf calculations

Peter Ruoff, Jan Almlöf, Svem Sæbø

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 286 KB

english, 1980

64

Gradient and mc scf calculations of the conformers and the formation of primary ethylene ozonide

Peter Ruoff, Svein Sæbø, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 405 KB

english, 1981

65

Avoiding the integral storage bottleneck in LCAO calculations of electron correlation

Svein Sæbø, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 629 KB

english, 1989

66

Dual basis sets in calculations of electron correlation

Robin Jurgens-Lutovsky, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 295 KB

english, 1991

67

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

68

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon

Julia E. Rice, Gustavo E. Scuseria, Timothy J. Lee, Peter R. Taylor, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 481 KB

english, 1992

69

An MC SCF study of the reaction C3H7+ → C3H5+ + H2

Jan Almlöf, Georg Hvistendahl, Einar Uggerud

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 821 KB

english, 1984

70

Hyperpolarizabilities of substituted polyphenyls

Marianna Fanti, Jan Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 542 KB

english, 1996

71

Electronic structure and near-infrared spectra of diquinone anion radicals

Almlof, Jan E., Feyereisen, Martin W., Jozefiak, Thomas H., Miller, Larry L.

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 1.26 MB

english, 1990

72

Two approaches to the computational determination of molecular structure: the torsional angle in tolane and the effect of fluorination on the structure of oxirane

Svein Saebø, Jan Almlöf, James E. Boggs, Jeffrey G. Stark

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1016 KB

english, 1989

73

Ab initio study of the internal rotation potential of p-disilanylbenzene and p-(1,1′,2,2′-tetramethyldisilanyl)benzene

Raül Crespo, Francisco Tomás, Mari Carmen Piqueras, Jan Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 817 KB

english, 1996

74

Cluster models for lithium intercalated graphite: electronic structures and energetics

Deborah J. Hankinson, Jan Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 878 KB

english, 1996

75

Enzyme-catalyzed enolization reactions: a theoretical study on the energetics of concerted and stepwise pathways

Andrew L. Sargent, Mark E. Rollog, Jan E. Almlöf, Paul G. Gassman, John A. Gerlt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 985 KB

english, 1996

76

A grid-free DFT implementation of non-local functionals and analytical energy derivatives

Yu Cheng Zheng, Jan E. Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 578 KB

english, 1996

77

Estrogen receptor-α regulates SOCS-3 expression in human breast cancer cells

Jason Matthews, Tova Almlöf, Silke Kietz, Jörg Leers, Jan-Åke Gustafsson

Journal:

Biochemical and Biophysical Research Communications

Year:

2005

Language:

english

File:

PDF, 304 KB

english, 2005

78

Ab initio methods for large systems

Itai Panas, Jan Almlöf, Martin W. Feyereisen

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 620 KB

english, 1991

79

A model calculation on the chemisorption of aluminum on graphite

Sarita Srivastava, Jan Almlöf

Journal:

Surface Science

Year:

1991

Language:

english

File:

PDF, 862 KB

english, 1991

80

Chemisorption of aluminum atoms on a graphite surface: cluster convergence and effects of surface reconstruction

Sarita Srivastava, Jan Almlöf

Journal:

Surface Science

Year:

1992

Language:

english

File:

PDF, 692 KB

english, 1992

81

Ab initio MO—SCF calculations of equilibrium geometry and vibrational structure for the bichloride ion, HCl2−

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1981

Language:

english

File:

PDF, 348 KB

english, 1981

82

Structure and function of the glucocorticoid receptor

Wright, Anthony P.H., Zilliacus, Johanna, McEwan, Iain J., Dahlman-Wright, Karin, Almlöf, Tova, Carlstedt-Duke, Jan, Gustafsson, Jan-Åke

Journal:

The Journal of Steroid Biochemistry and Molecular Biology

Year:

1993

Language:

english

File:

PDF, 798 KB

english, 1993

83

The [18] all-carbon molecule: cumulene or polyacetylene?

Parasuk, Vudhichai, Almlof, Jan, Feyereisen, Martin W.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 275 KB

english, 1991

84

Electronic effects of peripheral substituents in porphyrins: x-ray photoelectron spectroscopy and ab initio self-consistent field calculations

Gassman, Paul G., Ghosh, Abhik, Almlof, Jan

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.35 MB

english, 1992

85

Mixed-valence, conjugated semiquinones

Jozefiak, Thomas H., Almlof, Jan E., Feyereisen, Martin W., Miller, Larry L.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 261 KB

english, 1989

86

Role of Important Hydrophobic Amino Acids in the Interaction between the Glucocorticoid Receptor τ1-Core Activation Domain and Target Factors †

Almlöf, Tova, Wallberg, Annika E., Gustafsson, Jan-Åke, Wright, Anthony P. H.

Journal:

Year:

1998

Language:

english

File:

PDF, 158 KB

english, 1998

87

On the accuracy of ab initio force constant calculations with respect to basis sets

Sellers, Harrell, Almlof, Jan

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 563 KB

english, 1989

88

Tunneling paths in intramolecular proton transfer

Shida, Norihiro, Almlof, Jan, Barbara, Paul F.

Journal:

Journal of Physical Chemistry

Year:

1991

Language:

english

File:

PDF, 3.01 MB

english, 1991

89

Delineation of a Small Region within the Major Transactivation Domain of the Human Glucocorticoid Receptor that Mediates Transactivation of Gene Expression

Karin Dahlman-Wright, Tova Almlof, Iain J. McEwan, Jan-Ake Gustafsson and Anthony P. H. Wright

Journal:

Proceedings of the National Academy of Sciences

Year:

1994

Language:

english

File:

PDF, 1.18 MB

english, 1994

90

Jahn-Teller distortions in the octahedral nickel (Ni6) cluster

Yu, Zhengtian, Almlof, Jan

Journal:

Journal of Physical Chemistry

Year:

1991

Language:

english

File:

PDF, 355 KB

english, 1991

91

Electron correlation in tetrapyrroles: ab initio calculations on porphyrin and the tautomers of chlorin

Almlof, Jan, Fischer, Thomas H., Gassman, Paul G., Ghosh, Abhik, Haeser, Marco

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 781 KB

english, 1993

92

Density Functional Theoretical Study of Oxo(porphyrinato)iron(IV) Complexes, Models of Peroxidase Compounds I and II

Ghosh, Abhik, Almlof, Jan, Que, Lawrence

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 552 KB

english, 1994

93

Gaussian basis sets for high-quality ab initio calculations

Almlof, Jan, Helgaker, Trygve, Taylor, Peter R.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 707 KB

english, 1988

94

Structural Characterization of a Minimal Functional Transactivation Domain from the Human Glucocorticoid Receptor

Karin Dahlman-Wright, Herbert Baumann, Iain J. McEwan, Tova Almlof, Anthony P. H. Wright, Jan-Ake Gustafsson and Torleif Hard

Journal:

Proceedings of the National Academy of Sciences

Year:

1995

Language:

english

File:

PDF, 961 KB

english, 1995

95

Ring puckering potential of oxetane: TZ + nP/MP4 (SDQ) results

Sellers, Harrell., Almlof, Jan., Saebo, Svein., Pulay, Peter.

Journal:

Journal of Physical Chemistry

Year:

1987

Language:

english

File:

PDF, 347 KB

english, 1987

96

Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications

Almlöf, Jan, Truhlar, Donald G., Lybrand, Terry P.

Journal:

Interdisciplinary Science Reviews

Year:

1990

Language:

english

File:

PDF, 1.44 MB

english, 1990

97

Comment on: ‘‘Relativistic integrals over Breit–Pauli operators using general Cartesian Gaussian functions’’

Almlöf, Jan, Faegri, Knut, Grelland, Hans H.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 394 KB

english, 1984

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