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Keld L. Bak

  1. 2014
  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. 2011
  4. 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

  5. 2009
  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. 2005
  8. Published

    The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra. / Bak, KL; Sauer, Stephan P. A.; Oddershede, Jens; Ogilvie, J. F.

    In: Physical Chemistry Chemical Physics, Vol. 7, No. 8, 2005, p. 1747-1758.

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

  9. 2003
  10. 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

  11. 2002
  12. 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

  13. 2001
  14. 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

  15. Published

    Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations. / Bak, KL; Halkier, A.; Jorgensen, P; Olsen, Jeppe; Helgaker, T.; Klopper, W.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 567, 13.06.2001, p. 375-384.

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

  16. Published

    The accurate determination of molecular equilibrium structures. / Bak, Keld L.; Gauss, Jürgen; Jørgensen, Poul; Olsen, Jeppe; Helgaker, Trygve; Stanton, J.F.

    In: Journal of Chemical Physics, Vol. 114, No. 15, 15.04.2001, p. 6548-6556.

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

  17. 2000
  18. 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

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