Almlof, T.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

51

Basis-set superposition errors in tightly bound systems

Vudhichai Parasuk, Jam Almlöf, Bradley DeLeeuw

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 501 KB

english, 1991

52

Two very different B…N bond distances: electronic structure calculations on BF3…NCCN and BF3…NCCH3

Robin Jurgens, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 222 KB

english, 1991

53

Simplified sum-over-states calculations and missing-orbital analysis on hyperpolarizabilities of benzene derivatives

Mutsumi Tomonari, Norio Ookubo, Toshikazu Takada, Martin W. Feyereisen, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 716 KB

english, 1993

54

Density functionals without meshes and grids

Yu Cheng Zheng, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 454 KB

english, 1993

55

Integral approximations for LCAO-SCF calculations

O. Vahtras, J. Almlöf, M.W. Feyereisen

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 396 KB

english, 1993

56

Two-electron relativistic effects in molecules

Changyok Park, Jan E. Almlöf

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 724 KB

english, 1994

57

Degeneracy-corrected perturbation theory for electronic structure calculations

Xavier Assfeld, Jan E. Almlöf, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 579 KB

english, 1995

58

Density functional theory: excited states and spin annihilation

Christopher J. Cramer, Frederic J. Dulles, David J. Giesen, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 408 KB

english, 1995

59

The Coulomb operator in a Gaussian product basis

G. Reza Ahmadi, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 479 KB

english, 1995

60

Hydrogen bond studies 70. ab initio calculations of some properties of water molecules in the free state and in solid hydrates

J. Almlöf, J. Lindgren, J. Tegenfeldt

Journal:

Journal of Molecular Structure

Year:

1972

Language:

english

File:

PDF, 771 KB

english, 1972

61

Hydrogen bond studies 98: The system water—pyridine—infrared frequency and intensity measurements versus ab initio calculations part I infrared measurements

Mohammed Ali Hussein, Jan Almlöf, Jan Lindgren

Journal:

Journal of Molecular Structure

Year:

1975

Language:

english

File:

PDF, 344 KB

english, 1975

62

1,2,4,5-tetrafluorobenzene: molecular structure as determined by gas-phase electron diffraction and by ab initio calculations

S.H. Schei, A. Almenningen, J. Almlöf

Journal:

Journal of Molecular Structure

Year:

1984

Language:

english

File:

PDF, 549 KB

english, 1984

63

The virbrational spectra, molecular structure and conformations of organic azides: Part V. 3-Azidopropyne (propargylazide)

J. Almlöf, G.O. Braathen, P. Klaeboe, C.J. Nielsen, H. Priebe, S.H. Schei

Journal:

Journal of Molecular Structure

Year:

1987

Language:

english

File:

PDF, 1.32 MB

english, 1987

64

A model calculation on the chemisorption of aluminum on graphite

Sarita Srivastava, Jan Almlöf

Journal:

Surface Science Letters

Year:

1991

Language:

english

File:

PDF, 562 KB

english, 1991

65

AB initio calculations on the equilibruim geometry and rotation barriers in biphenyl

Journal:

Chemical Physics

Year:

1974

Language:

english

File:

PDF, 375 KB

english, 1974

66

Correlation effects on hydrogen-bond potentials. SCF Cl calculations for the systems HF−2 and H3O−2

A. Støgård, A. Strich, J. Almlof, B. Roos

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 619 KB

english, 1975

67

AB initio MO LCAO UHF calculations of magnetic hyperfine interactions in π-radicals. Isotropic and anisotropic couplings of ·CH3, ·NH3+, ·C2H5 and ·N2H4+

Jan Almlöf, Anders Lund, Karl-Åke Thuomas

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 631 KB

english, 1975

68

A conformational study of bicyclo[3.1.0] hexane and of the 3-bicyclo[3.1.0]hexyl carbonium ion: an AB initio SCF investigation

P.J. Mjöberg, Jan Almlöf

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 607 KB

english, 1978

69

Potential curves of BO and LiO calculated with the complete active space SCF (CASSCF) method

Alexandr V. Nemukhin, Jan Almlöf, Anders Heiberg

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 716 KB

english, 1981

70

The interatomic potential for the X1Σ+ state of ArNa+, NeNa+ and HeNa+

G. Reza Ahmadi, J. Almlöf, I. Røeggen

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 1.35 MB

english, 1995

71

The electronic structure of the azabenzenes an ab initio MO-SCF-LCAO study

J. Almlöf, B. Roos, U. Wahlgren, H. Johansen

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1973

Language:

english

File:

PDF, 1.46 MB

english, 1973

72

Molecular dynamics study of heparin based coatings

Martin Almlöf, Emma M.E. Kristensen, Hans Siegbahn, Johan Åqvist

Journal:

Year:

2008

Language:

english

File:

PDF, 2.21 MB

english, 2008

73

A short and efficient error correcting code for polarization coded photonic qubits in a dissipative channel

Jonas Almlöf, Gunnar Björk

Journal:

Optics Communications

Year:

2011

Language:

english

File:

PDF, 483 KB

english, 2011

74

The geometry and bonding of magnesocene. An AB-initio MO-LCAO investigation

K. Faegri Jr., J. Almlöf, H.P. Lüth

Journal:

Journal of Organometallic Chemistry

Year:

1983

Language:

english

File:

PDF, 786 KB

english, 1983

75

Gram-positive bacterial cell wall products upregulate surface expression of intercellular adhesion molecule 1, human leucocyte antigen DR and CD14 on monocytes in human whole blood

P. F. Jørgensen, J. E. Wang, M. Almløf, C. Thiemermann, A. O. Aasen

Journal:

British Journal of Surgery

Year:

2000

Language:

english

File:

PDF, 59 KB

english, 2000

76

Sirolimus Interferes with the Innate Response to Bacterial Products in Human Whole Blood by Attenuation of IL-10 Production

P. F. Jørgensen, J. E. Wang, M. Almlöf, R. Solberg, C. Okkenhaug, T. Scholz, C. Thiemermann, S. J. Foster, A. O. Aasen

Journal:

Scandinavian Journal of Immunology

Year:

2001

Language:

english

File:

PDF, 160 KB

english, 2001

77

The valence electron density distribution of hydrogen bonded systems in the iterative extended Hückel approach. III. The pyrrole–pyridine system

Jan Almlöf, Olle Mårtensson

Journal:

International Journal of Quantum Chemistry

Year:

1972

Language:

english

File:

PDF, 344 KB

english, 1972

78

Ab initio calculations on porphin

Journal:

International Journal of Quantum Chemistry

Year:

1974

Language:

english

File:

PDF, 419 KB

english, 1974

79

Treatment of excited states in the CASSCF method: Application to BO

J. Almlöf, A. V. Nemukhin, A. Heiberg

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 587 KB

english, 1981

80

Reduced local energy as a criterion for the accuracy of approximate Hartree–Fock wave functions. Application to H2O and CH4

Hans H. Grelland, Jan Almlöf

Journal:

International Journal of Quantum Chemistry

Year:

1982

Language:

english

File:

PDF, 462 KB

english, 1982

81

Molecular properties from perturbation theory: A Unified treatment of energy derivatives

Jan Almlöf, Peter R. Taylor

Journal:

International Journal of Quantum Chemistry

Year:

1985

Language:

english

File:

PDF, 1.16 MB

english, 1985

82

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

83

Introduction

Jan Almlöf, Ron Shepard, Robert Harrison

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 114 KB

english, 1991

84

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

85

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

86

Relativistic effects on molecular structure: methyl derivatives of the fourth main-group elements

J. Almlof, K. Faegri

Journal:

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

Year:

1986

Language:

english

File:

PDF, 443 KB

english, 1986

87

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

88

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

89

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

90

Network supercomputing: A distributed-concurrent direct SCF scheme

Hans P. Lüthi, J. Almlöf

Journal:

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

Year:

1993

Language:

english

File:

PDF, 943 KB

english, 1993

91

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

92

The electronic and molecular structure of carbon clusters: C8and C10

V. Parasuk, J. Almlöf

Journal:

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

Year:

1992

Language:

english

File:

PDF, 731 KB

english, 1992

93

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

94

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

95

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

96

Negative permeability in aΛ-type three-level atomic vapor

J.Q. Shen, J. Almlöf, S. He

Journal:

Applied Physics A: Materials Science & Processing

Year:

2007

Language:

english

File:

PDF, 348 KB

english, 2007

97

Quantitative analysis of the transformation process of cellulose I

Karla Schenzel, Heléne Almlöf, Ulf Germgård

Journal:

Year:

2009

Language:

english

File:

PDF, 387 KB

english, 2009

98

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

99

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

100

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