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OnderzoekZernike (ZIAM)

Refereed academic publications of 2006

Theoretical Chemistry
  1. Bagus, P.S., Broer, R. & Parmigiani, F. Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar. Chemical Physics Letters 421 (1-3) 148-151 (2006)

  2. Berger, J.A., Romaniello, P., van Leeuwen, R. & de Boeij, P.L. Performance of the Vignale-Kohn functional in the linear response of metals. Physical Review B 74 (24) 245117 (2006)

  3. Broer, R. & van Lenthe, J. In memory of Jaap G. Snijders (1951-2003). International Journal of Quantum Chemistry 106 (12) 2410-2421 (2006)

  4. Broer, R. & van Lenthe, J. Special issue: Dedicated to the memory of Jaap G. Snijders - Preface. International Journal of Quantum Chemistry 106 (12) 2409 (2006)

  5. Dahlen, N.E., Stan, A. & van Leeuwen, R. Nonequilibrium Green's functions for excitation and transport in molecules. Journal of Physics Conference Series 35 324 (2006)

  6. Dahlen, N.E., van Leeuwen, R. & Stan, A. Propagating the Kadanoff-Baym equations for atoms and molecules. Journal of Physics Conference Series 35 340 (2006)

  7. Dahlen, N.E., van Leeuwen, R. & Von Barth, U. Variational energy functionals of the Green function and of the density tested on molecules. Physical Review A 73 (1) art. 012511 (2006)

  8. Filatov, M. & Dyall, K.G. On the convergence of the normalized elimination of the small component (NESC) method. Theoretical Chemistry Accounts 117 (3) 333-338 (2006)

  9. Hozoi, L., de Vries, A.H., Broer, R., de Graaf, C. & Bagus, P.S. Ni 3s-hole states in NiO by non-orthogonal configuration interaction. Chemical Physics 331 (1) 178-185 (2006)

  10. Illas, F., Moreira, I.D.R., Bofill, J.M. & Filatov, M. Spin symmetry requirements in density functional theory: The proper way to predict magnetic coupling constants in molecules and solids. Theoretical Chemistry Accounts 116 (4-5) 587-597 (2006)

  11. Jensen, L., Swart, M., van Duijnen, P.T. & Autschbach, J. Circular dichroism spectrum of [Co(en)(3)](3+) in water: A discrete solvent reaction field study. International Journal of Quantum Chemistry 106 (12) 2479-2488 (2006)

  12. Romaniello, P., de Boeij, P.L., Carbone, F. & van der Marel, D. Optical properties of bcc transition metals in the range 0-40 eV. Physical Review B 73 (7) 1-16 (2006)

  13. Stan, A., Dahlen, N.E. & van Leeuwen, R. Fully self-consistent GW calculations for atoms and molecules. Europhysics Letters 76 (2) 298-304 (2006)

  14. Stoyanova, A., Sousa, C., de Graaf, C. & Broer, R. Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites. International Journal of Quantum Chemistry 106 (12) 2444-2457 (2006)

  15. Swart, M. & van Duijnen, P.T. DRF90: a polarizable force field. Molecular Simulation 32 (6) 471-484 (2006)

  16. Torsti, T., Eirola, T., Enkovaara, J., Hakala, T., Havu, P., Havu, V., Hoynalanmaa, T., Ignatius, J., Lyly, M., Makkonen, I., Rantala, T.T., Ruokolainen, J., Ruotsalainen, K., Rasanen, E., Saarikoski, H. & Puska, M.J. Three real-space discretization techniques in electronic structure calculations. Physica Status Solidi B-Basic Solid State Physics 243 (5) 1016-1053 (2006)

  17. van Duijnen, P.T. & Netzel, T.L. Explicit solvent DRF INDOs/CIS computations of charge transfer state energetics in a pyrenyldeoxyuridine nucleoside model. Journal of Physical Chemistry A 110 (6) 2204-2213 (2006)

  18. van Leeuwen, R., Dahlen, N.E. & Stan, A. Total energies from variational functionals of the Green function and the renormalized four-point vertex. Physical Review B 74 art. 195105 (2006)

  19. Vertelman, E.J.M., Maccallini, E., Gournis, D., Rudolf, P., Bakas, T., Luzon, J., Broer, R., Pugzlys, A., Lummen, T.T.A., van Loosdrecht, P.H.M. & van Koningsbruggen, P.J. The influence of defects on the electron-transfer and magnetic properties of RbxMn[Fe(CN)6(y).zH2O. Chemistry of Materials 18 (7) 1951-1963 (2006)

Laatst gewijzigd:22 oktober 2012 14:30