Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

  1. Article in proceedings
  2. Published

    Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy. / Stephens, PJ; Devlin, FJ; Ashvar, CS; Bak, KL; Taylor, PR; FRISCH, MJ.

    CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY. ed. / BB Laird; RB Ross; T Ziegler. AMER CHEMICAL SOC, 1996. p. 105-113 (A C S Symposium Series, Vol. 629).

    Research output: Contribution to book/anthology/report/proceedingArticle in proceedingsResearchpeer-review

  3. Comment/debate
  4. Published

    SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4. / Jaszunski, M.; Helgaker, T.; Ruud, K.; JORGENSEN, P; Bak, Keld L.; Koch, H.

    In: Molecular Physics, Vol. 85, No. 3, 20.06.1995, p. 671-673.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperComment/debateResearchpeer-review

  5. Review
  6. Published

    Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies : Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons. / Falden, Heidi H.; Falster-Hansen, Kasper R.; Bak, Keld L.; Rettrup, Sten; Sauer, Stephan P. A.

    In: The Journal of Physical Chemistry Letters, Vol. 113, No. 43, 29.10.2009, p. 11995-12012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperReviewResearchpeer-review

  7. Letter
  8. Published

    AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING GAUGE-INVARIANT ATOMIC ORBITALS. / Bak, Keld L.; Devlin, FJ; Ashvar, CS; Taylor, P.R.; FRISCH, MJ; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 99, No. 41, 12.10.1995, p. 14918-14922.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperLetterResearchpeer-review

  9. Journal article
  10. Published

    Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra. / Sauer, S. P. A.; Paidarová, I.; Oddershede, J.; Bak, Keld L.; Ogilvie, J. F.

    In: International Journal of Quantum Chemistry, Vol. 111, No. 4, 15.03.2011, p. 736-752.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  11. Published

    A NUMERICALLY STABLE ORBITAL CONNECTION FOR THE CALCULATION OF ANALYTICAL HESSIANS USING PERTURBATION-DEPENDENT BASIS-SETS. / Ruud, K.; Helgaker, T.; Olsen, Jeppe; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 235, No. 1-2, 17.03.1995, p. 47-52.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  12. Published

    ACCURATE MAGNETIZABILITIES OF THE ISOELECTRONIC SERIES BEH-, BH, AND CH+ - THE MCSCF-GIAO APPROACH. / Ruud, K.; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe.

    In: Chemical Physics, Vol. 195, No. 1-3, 01.06.1995, p. 157-169.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  13. Published

    Accurate magnetizabilities of the isoelectronic series BeH-, BH, and CH+. The MCSCF-GIAO approach. / Ruud, K.; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul; Olsen, J.

    In: Chemical Physics, Vol. 195, No. 1-3, 1995, p. 157-169.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  14. Published

    An ab initio nuclear magnetic resonance spectrum of vinyllithium. / Ruud, K.; Helgaker, T.; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 226, No. 1-2, 1994, p. 1-10.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  15. Published

    Hartree-Fock limit magnetizabilities from London orbitals. / Ruud, K.; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.Aa.

    In: The Journal of Chemical Physics, Vol. 99, No. 5, 1993, p. 3847-3859.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  16. Published

    MAGNETIZABILITY OF HYDROCARBONS. / Ruud, K.; SKAANE, H; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul.

    In: Journal of the American Chemical Society, Vol. 116, No. 22, 02.11.1994, p. 10135-10140.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  17. Published

    Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals. / Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika; Jørgensen, Poul; Bak, Keld L.; Jensen, Hans Jørgen Aa.

    In: The Journal of Chemical Physics, Vol. 100, No. 11, 1994, p. 8178-8185.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  18. Published

    THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS. / Ruud, K.; Helgaker, T.; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 223, No. 1-2, 10.06.1994, p. 12-18.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  19. Published

    Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations. / Pawlowski, F; Halkier, A.; Jorgensen, P; Bak, Keld L.; Helgaker, T.; Klopper, W.

    In: Journal of Chemical Physics, Vol. 118, No. 6, 08.02.2003, p. 2539-2549.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  20. Published

    Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants. / Pawlowski, F; Jorgensen, P; Olsen, Jeppe; Hegelund, F; Helgaker, T.; Gauss, J.; Bak, KL; Stanton, J.F.

    In: Journal of Chemical Physics, Vol. 116, No. 15, 15.04.2002, p. 6482-6496.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  21. Published

    ORBITAL CONNECTIONS FOR PERTURBATION-DEPENDENT BASIS-SETS. / Olsen, Jeppe; Bak, Keld L.; Ruud, K.; Helgaker, T.; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 03.1995, p. 421-439.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  22. Published

    Orbital connections for perturbation-dependent basis sets. / Olsen, J.; Bak, K.L.; Ruud, K.; Helgaker, T.; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 1995, p. 421-439.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  23. Published

    Highly accurate calculations of molecular electronic structure. / Klopper, W.; Bak, K.L.; Jørgensen, Poul; Olsen, Jeppe; Helgaker, T.

    In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 32, No. 13, R103, 1999.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  24. Published

    SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4. / Jaszuński, M.; Helgaker, T.; Ruud, K.; Jørgensen, Poul; Bak, K.L.; Koch, H.

    In: Molecular Physics, Vol. 85, No. 3, 1995, p. 671-673.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  25. Published

    MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals. / Jaszunski, M.; Helgaker, T.; Ruud, K.; Bak, Keld L.; Jørgensen, P.

    In: Chemical Physics Letters, Vol. 220, No. 3-5, 1994, p. 154-160.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  26. Published

    Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene. / Jaszunski, M.; Bak, Keld L.; Jørgensen, Poul; Helgaker, T.; Ruud, K.; Jensen, H. J. Aa.

    In: Chemical Physics Letters, Vol. 204, No. 5-6, 1993, p. 608-610.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  27. Published

    VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS. / Helgaker, T.; Ruud, K.; Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe.

    In: Faraday Discussions, Vol. 99, 1994, p. 165-180.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  28. Published

    Ab initio calculations and display of enantiomeric and nonenantiomeric anisotropic circular dichroism : The lowest pi ->pi* excitation in butadiene, cyclohexadiene, and methyl-substituted cyclohexadienes. / Hansen, AE; Bak, KL.

    In: The Journal of Physical Chemistry Letters, Vol. 104, No. 48, 07.12.2000, p. 11362-11370.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  29. Published

    Ab-initio calculations of electronic circular dichroism. / Hansen, AE; Bak, KL.

    In: Enantiomer, Vol. 4, No. 5, 1999, p. 455-+.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  30. Published

    Pictorial representations of molecular response tensors : Nuclear shielding, magnetizability, and polarizability. / Hansen, Aage E.; Mikkelsen, Kurt V.; Bak, Keld L.

    In: Magnetic Resonance Review, Vol. 17, No. 2, 1997, p. 133-162.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

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