Skip to ContentSkip to Navigation
OnderzoekZernike (ZIAM)

Refereed academic publications of 1997

Theoretical Chemistry
  1. Barysz, M., Sadlej, A.J. & Snijders, J.G. Nonsingular two/one-component relativistic Hamiltonians accurate through arbitrary high order in alpha(2). International Journal of Quantum Chemistry 65 (3) 225-239 (1997)

  2. Biesheuvel, C.A., ter Steege, D.H.A., Bulthuis, J., Janssen, M.H.M., Snijders, J.G. & Stolte, S. High-resolution bolometric spectroscopy of NO2 in the region of 13352 cm(-1). Chemical Physics Letters 269 (5-6) 515-522 (1997)

  3. de Graaf, C., Broer, R. & Nieuwpoort, W.C. Comparison of the superexchange interaction in NiO and in a NiO[100] surface. Chemical Physics Letters 271 (4-6) 372-376 (1997)

  4. de Graaf, C., Illas, F., Broer, R. & Nieuwpoort, W.C. On the magnetic coupling in NiO. Journal of Chemical Physics 106 (8) 3287-3291 (1997)

  5. de Graaf, C., Broer, R., Nieuwpoort, W.C. & Bagus, P.S. On the role of relaxed charge-transfer excitations: Ni 3s hole states in NiO. Chemical Physics Letters 272 (5-6) 341-346 (1997)

  6. De Groot, M.J., Bijloo, G.J., van Acker, F.A.A., Fonseca Guerra, C., Snijders, J.G. & Vermeulen, N.P.E. Extension of a predictive substrate model for human cytochrome P4502D6. Xenobiotica 27 (4) 357-368 (1997)

  7. de Jong, W.A., Visscher, L. & Nieuwpoort, W.C. Relativistic and correlated calculations on the ground, excited, and ionized states of iodine. Journal of Chemical Physics 107 (21) 9046-9058 (1997)

  8. de Vries, A.H., van Duijnen, P.T., Zijlstra, R.W.J. & Swart, M. Thole's interacting polarizability model in computational chemistry practice. Journal of Electron Spectroscopy and Related Phenomena 86 (1-3) 49-55 (1997)

  9. Dyke, J.M., Haggerston, D., Wright, A.E., Morris, A., van Lenthe, E. & Snijders, J.G. A study of the transition metal tetrafluorides (TiF4, ZrF4, HfF4) using high temperature ultraviolet photoelectron spectroscopy. Journal of Electron Spectroscopy and Related Phenomena 85 (1-2) 23-33 (1997)

  10. Gritsenko, O.V., van Leeuwen, R. & Baerends, E.J. Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential. International Journal of Quantum Chemistry 61 (2) 231-243 (1997)

  11. Illas, F., Moreira, I.D.R., de Graaf, C., Castell, O. & Casanovas, J. Absence of collective effects in Heisenberg systems with localized magnetic moments. Physical Review B 56 (9) 5069-5072 (1997)

  12. Nguyen, M.T., Raspoet, G., Vanquickenborne, L.G. & van Duijnen, P.T. How many water molecules are actively involved in the neutral hydration of carbon dioxide? Journal of Physical Chemistry A 101 (40) 7379-7388 (1997)

  13. Osinga, V.P., van Gisbergen, S.J.A., Snijders, J.G. & Baerends, E.J. Density functional results for isotropic and anisotropic multipole polarizabilities and C-6, C-7, and C-8 van der Waals dispersion coefficients for molecules. Journal of Chemical Physics 106 (12) 5091-5101 (1997)

  14. Philipsen, P.H.T., van Lenthe, E., Snijders, J.G. & Baerends, E.J. Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation. Physical Review B 56 (20) 13556-13562 (1997)

  15. Sousa, C., de Jong, W.A., Broer, R. & Nieuwpoort, W.C. Charge transfer and relativistic effects in the low-lying electronic states of CuCl, CuBr and CuI. Molecular Physics 92 (4) 677-686 (1997)

  16. Sousa, C., de Jong, W.A., Broer, R. & Nieuwpoort, W.C. Theoretical characterization of the low-lying excited states of the CuCl molecule. Journal of Chemical Physics 106 (17) 7162-7169 (1997)

  17. Styszynski, J., Cao, X.P., Malli, G.L. & Visscher, L. Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n=1, 2, 4, 6). Journal of Computational Chemistry 18 (5) 601-608 (1997)

  18. van Gisbergen, S.J.A., Snijders, J.G. & Baerends, E.J. Time-dependent density functional results for the dynamic hyperpolarizability of C-60. Physical Review Letters 78 (16) 3097-3100 (1997)

  19. Visscher, L. & Dyall, K.G. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions. Atomic Data and Nuclear Data Tables 67 (2) 207-224 (1997)

Last modified:22 October 2012 2.29 p.m.