Jan AlmlÖf: search on Z-Library

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1

Recurrence relations for calculation of the Cartesian multipole tensor

Matt Challacombe, Eric Schwegler, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 404 KB

english, 1995

2

[Advances in Quantum Chemistry] Advances in Quantum Chemistry Volume 22 Volume 22 || Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations

Year:

1991

Language:

english

File:

PDF, 3.05 MB

english, 1991

3

Electronic Distinction between Porphyrins and Tetraazaporphyrins. Insights from X-Ray Photoelectron Spectra of Free Base Porphyrin, Porphyrazine, and Phthalocyanine Ligands

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

Journal:

Inorganic Chemistry

Year:

1994

Language:

english

File:

PDF, 434 KB

english, 1994

4

A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets

Trygve U. Helgaker, Jan Almlöf

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 792 KB

english, 1984

5

General methods for geometry and wave function optimization

Fischer, Thomas H., Almlof, Jan

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 889 KB

english, 1992

6

Elimination of energy denominators in Møller—Plesset perturbation theory by a Laplace transform approach

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 168 KB

english, 1991

7

Structure and infrared spectroscopy of the C11 molecule

J.M.L. Martin, J.P. François, R. Gijbels, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 635 KB

english, 1991

8

Chemical bonding and reactivity in nickel-ethene complexes. An ab initio MO-SCF study

Akermark, Bjorn, Almemark, Mats, Almlof, Jan, Backvall, Jan E., Roos, Bjorn, Stoegard, Ase

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 1.06 MB

english, 1977

9

The molecular structure and spectra of cubane. An ab initio investigation

Jan Almlöf, Torgeir Jonvik

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 271 KB

english, 1982

10

Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach

Knut Faegri Jr., Jan Almlof

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1016 KB

english, 1986

11

The ultraviolet photoelectron spectrum of free-base porphyrin revisited. The performance of local density functional theory

Abhik Ghosh, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 285 KB

english, 1993

12

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

13

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

14

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

15

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

16

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

17

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

18

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

19

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

20

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

21

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

22

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

23

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

24

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

25

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

26

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

27

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

28

Introduction

Jan Almlöf, Ron Shepard, Robert Harrison

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 114 KB

english, 1991

29

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

30

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

31

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

32

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

33

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

34

Ab initio studies of substituted diamond-like carbon clusters

Jianjun Liu, Martin W. Feyereisen, Jan Almlöf, Celeste McMichael Rohlfing, Svein Sæbø

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 384 KB

english, 1991

35

Electronic Structure of Non-Heme High-Valent Oxoiron Complexes with the Unprecedented [Fe2(μO)2]3+ Core

Dr. Abhik Ghosh, Prof. Dr. Jan Almlöf, Prof. Dr. Lawrence Que Jr.

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 423 KB

english, 1996

36

AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”

Hans Peter Lüthi, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 364 KB

english, 1987

37

Ab initio calculations on porphin

Journal:

International Journal of Quantum Chemistry

Year:

1974

Language:

english

File:

PDF, 419 KB

english, 1974

38

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

39

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

40

AB initio SCF LCAO MO Calculations on styrene

Jan E. Almlöf, P. Ulf Isacsson, P. Johan Mjöberg, Wiktor M. Ralowski

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 254 KB

english, 1974

41

A conformational study of ethylene glycol

Jan Almlöf, Hans Stymne

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 265 KB

english, 1975

42

Theoretical determination of the dipole moment of carbon monophosphide, CP(X 2Σ+)

Celeste McMichael Rohlfing, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 417 KB

english, 1988

43

The metal to ring distance of ferrocene as determined by ab initio mo scf calculations

Hans Peter Lüthi, John Ammeter, Jan Almlöf, Knut Korsell

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 250 KB

english, 1980

44

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

45

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

46

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

47

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

48

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

49

The polarizabilities of neon

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

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 616 KB

english, 1989

50

Ab initio SCF studies of basis set effects in free base porphin

Abhik Ghosh, Jan Almlöf, Paul G. Gassman

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 485 KB

english, 1991

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