Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

  1. Journal article
  2. Published

    The Dalton quantum chemistry program system. / Aidas, Kestutis; Angeli, C.; Bak, K.L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E.K.; Ekström, U.; Enevoldsen, T.; Eriksen, J.J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H.; Frediani, L.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A.C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M.F.; Jansík, B.; Jensen, H.J.A.; Jonsson, D.; Jørgensen, P.; Kauczor, J.; Kirpekar, S.; Kjærgaard, T.; Klopper, W.; Knecht, Stefan; Kobayashi, R.; Koch, H.; Kongsted, J.; Krapp, A.; Kristensen, K.; Ligabue, A.; Lutnæs, O.B.; Melo, J.I.; Mikkelsen, K.V.; Myhre, R.H.; Neiss, C.; Nielsen, C.B.; Norman, P.; Olsen, J.; Olsen, J.M.H.; Osted, A.; Packer, M.J.; Pawlowski, F.; Pedersen, T.B.; Provasi, P.F.; Reine, S.; Rinkevicius, Z.; Ruden, T.A.; Ruud, K.; Rybkin, V.V.; Sałek, P.; Samson, C.C.M.; de Merás, A.S.; Saue, T.; Sauer, Stephan P. A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A.H.; Sylvester-Hvid, K. O.; Taylor, P.R.; Teale, A.M.; Tellgren, E.I.; Tew, D.P.; Thorvaldsen, A.J.; Thøgersen, L.; Vahtras, O.; Watson, M.A.; Wilson, Douglas; Ziolkowski, M.; Ågren, H.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, No. 3, 2014, p. 269–284.

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

  3. Published

    Ab initio calculation of vibrational absorption and circular dichroism spectra : 6,8-Dioxabicyclo[3.2.1]octane. / Ashvar, CS; Devlin, FJ; Bak, KL; Taylor, PR; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 100, No. 22, 30.05.1996, p. 9262-9270.

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

  4. Published

    Vibrational absorption and circular dichroism of mono- and dimethyl derivatives of 6,8-dioxabicyclo[3.2.1]octane. / Ashvar, CS; Devlin, FJ; Stephens, PJ; Bak, KL; Eggimann, T; Wieser, H.

    In: The Journal of Physical Chemistry Letters, Vol. 102, No. 34, 20.08.1998, p. 6842-6857.

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

  5. Published

    Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials. / Astrand, P.O.; Ramanujam, P.S.; Hvilsted, Søren; Bak, KL; Sauer, Stephan P. A.

    In: Journal of the American Chemical Society, Vol. 122, No. 14, 12.04.2000, p. 3482-3487.

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

  6. Published

    Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures. / Astrand, P.O.; Bak, KL; Sauer, SPA.

    In: Chemical Physics Letters, Vol. 343, No. 1-2, 27.07.2001, p. 171-177.

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

  7. Published

    Five-membered rings as diazo components in optical data storage devices : an ab initio investigation of the lowest singlet excitation energies. / Astrand, P.O.; Sommer-Larsen, P.; Hvilsted, S; Ramanujam, P.S.; Bak, Keld L.; Sauer, Stephan P. A.

    In: Chemical Physics Letters, Vol. 325, No. 1-3, 21.07.2000, p. 115-119.

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

  8. Published

    1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY. / Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.; Olsen, Jeppe; Helgaker, T.

    In: Journal of Chemical Physics, Vol. 97, No. 10, 15.11.1992, p. 7573-7584.

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

  9. Published

    AB-INITIO CALCULATION OF ELECTRONIC CIRCULAR-DICHROISM FOR TRANS-CYCLOOCTENE USING LONDON ATOMIC ORBITALS. / Bak, Keld L.; Hansen, Aage E.; Ruud, K.; Helgaker, T.; Olsen, Jeppe; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 03.1995, p. 441-458.

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

  10. Published

    AB-INITIO CALCULATIONS OF ATOMIC POLAR AND AXIAL TENSORS USING THE LOCALIZED ORBITAL LOCAL ORIGIN (LORG) APPROACH. / Bak, Keld L.; Hansen, Aage E.; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 99, No. 48, 30.11.1995, p. 17359-17363.

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

  11. Published

    Ab initio calculation of electronic circular dichroism for trans-cyclooctene using London atomic orbitals. / Bak, Keld L.; Hansen, A.E.; Ruud, K.; Helgaker, T.; Olsen, J; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 1995, p. 441-458.

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

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