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OnderzoekZernike (ZIAM)

Refereed academic publications of 2004

Theoretical Chemistry
  1. Bagus, P.S., Broer, R. & Ilton, E.S. A new near degeneracy effect for photoemission in transition metals3172. Chemical Physics Letters 394 (1-3) 150-154 (2004)

  2. Dahlen, N.E. & Von Barth, U. Variational energy functionals tested on atoms. Physical Review B 69 (19) art-195102 (2004)

  3. Dahlen, N.E. & Von Barth, U. Variational second-order Moller-Plesset theory based on the Luttinger-Ward functional. Journal of Chemical Physics 120 (15) 6826-6831 (2004)

  4. de Graaf, C., Sousa, C. & Broer, R. Ab initio study of the charge order and Zener polaron formation in half-doped manganites. Physical Review B 70 (23) art-235104 (2004)

  5. de Graaf, C., Hozoi, L. & Broer, R. Magnetic interactions in calcium and sodium ladder vanadates. Journal of Chemical Physics 120 (2) 961-967 (2004)

  6. Grozema, F.C., van Duijnen, P.T., Siebbeles, L.D.A., Goossens, A. & de Leeuw, S.W. Electronic structure of thienylene vinylene oligomers: Singlet excited states, triplet excited states, cations, and dications. Journal of Physical Chemistry B 108 (41) 16139-16146 (2004)

  7. Jensen, L., Astrand, P.O. & Mikkelsen, K.V. Microscopic and macroscopic polarization in C-60 fullerene clusters as calculated by an electrostatic interaction model. Journal of Physical Chemistry B 108 (24) 8226-8233 (2004)

  8. Jensen, L., Astrand, P.O. & Mikkelsen, K.V. The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes. Journal of Physical Chemistry A 108 (41) 8795-8800 (2004)

  9. Kreibich, T., van Leeuwen, R. & Gross, E.K.U. Time-dependent variational approach to molecules in strong laser fields. Chemical Physics 304 (1-2) 183-202 (2004)

  10. Leeuwen, R.v. First-principles approach to the electron-phonon interaction. Physical Review B 69 (11) art-115110 (2004)

  11. Rizzuti, B., Swart, M., Sportelli, L. & Guzzi, R. Active site modeling in copper azurin molecular dynamics simulations. Journal of Molecular Modeling 10 (1) 25-31 (2004)

  12. Swart, M., Snijders, J.G. & van Duijnen, P.T. Polarizabilities of amino acid residues. Journal of Computational Methods in Sciences and Engineering 4 (3) 419-425 (2004)

  13. van den Bosch, M., Swart, M., van Gunsteren, W.F. & Canters, G.W. Simulation of the substrate cavity dynamics of quercetinase. Journal of Molecular Biology 344 (3) 725-738 (2004)

  14. van Faassen, M. & de Boeij, P.L. Excitation energies of pi-conjugated oligomers within time-dependent current-density-functional theory. Journal of Chemical Physics 121 (21) 10707-10714 (2004)

  15. van Faassen, M. & de Boeij, P.L. Excitation energies,for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional. Journal of Chemical Physics 120 (18) 8353-8363 (2004)

  16. van Faassen, M., Jensen, L., Berger, J.A. & de Boeij, P.L. Size-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory. Chemical Physics Letters 395 (4-6) 274-278 (2004)

Laatst gewijzigd:22 oktober 2012 14:29