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OnderzoekZernike (ZIAM)

Refereed academic publications of 2005

Theoretical Chemistry
  1. Berger, J.A., de Boeij, P.L. & van Leeuwen, R. A physical model for the longitudinal polarizabilities of polymer chains. Journal of Chemical Physics 123 (17) art. 174910 (2005)

  2. Berger, J.A., de Boeij, P.L. & van Leeuwen, R. Analysis of the viscoelastic coefficients in the Vignale-Kohn functional: The cases of one- and three-dimensional polyacetylene. Physical Review B 71 (15) art. 155104 (2005)

  3. Dahlen, N.E. & van Leeuwen, R. Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation. Journal of Chemical Physics 122 (16) art. 164102 (2005)

  4. Dahlen, N.E., van Leeuwen, R. & Von Barth, U. Variational energy functionals of the Green function tested on molecules. International Journal of Quantum Chemistry 101 (5) 512-519 (2005)

  5. Filatov, M. & Cremer, D. A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian-formulation and applications. Journal of Chemical Physics 122 (4) (2005)

  6. Filatov, M. & Cremer, D. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional. Journal of Chemical Physics 123 (12) art. 124101 (2005)

  7. Filatov, M. & Cremer, D. Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory. Journal of Chemical Physics 122 (6) (2005)

  8. Grozema, F.C., Swart, M., Zijlstra, R.W.J., Piet, J.J., Siebbeles, L.D.A. & van Duijnen, P.T. QM/MM study of the role of the solvent in the formation of the charge separated excited state in 9,9'-bianthryl. Journal of the American Chemical Society 127 (31) 11019-11028 (2005)

  9. Jensen, L., Swart, M. & van Duijnen, P.T. Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model. Journal of Chemical Physics 122 (3) art. 034103 (2005)

  10. Jensen, L. & van Duijnen, P.T. Refractive index and third-order nonlinear susceptibility of C-60 in the condensed phase calculated with the discrete solvent reaction field model. International Journal of Quantum Chemistry 102 (5) 612-619 (2005)

  11. Jensen, L. & van Duijnen, P.T. The second-harmonic generation of p-nitroaniline in 1,4-dioxane: A quantum mechanical/molecular mechanics study. Journal of Chemical Physics 123 art. 074307 (2005)

  12. Romaniello, P. & de Boeij, P.L. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory. Journal of Chemical Physics 122 (16) art. 164303 (2005)

  13. Romaniello, P. & de Boeij, P.L. Time-dependent current-density-functional theory for the metallic response of solids. Physical Review B 71 (15) art. 155108 (2005)

  14. Satitkovitchai, K., Pavlyukh, Y. & Hubner, W. Ab initio study of spin-orbit coupling effects on the low-lying excited states of NiO. Physical Review B 72 (4) (2005)

  15. van den Bosch, M., Swart, M., Snijders, J.G., Berendsen, H.J.C., Mark, A.E., Oostenbrink, C., van Gunsteren, W.F. & Canters, G.W. Calculation of the redox potential of the protein azurin and some mutants. Chembiochem 6 (4) 738-746 (2005)

  16. Von Barth, U., Dahlen, N.E., van Leeuwen, R. & Stefanucci, G. Conserving approximations in time-dependent density functional theory. Physical Review B 72 (23) (2005)

Last modified:22 October 2012 2.30 p.m.