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ResearchZernike (ZIAM)

Refereed academic publications of 1999

Theoretical Chemistry
  1. Almbladh, C.O., Von Barth, U. & Leeuwen, R.v. Variational total energies from phi- and Psi-derivable theories. International Journal of Modern Physics B 13 (5-6) 535-541 (1999)

  2. Bagus, P.S., Broer, R., de Graaf, C. & Nieuwpoort, W.C. The electronic structure of NiO for Ni 3s-hole states including full orbital relaxation and localization. Journal of Electron Spectroscopy and Related Phenomena 99 303-319 (1999)

  3. Broer, R. & Nieuwpoort, W.C. Hole localization and symmetry breaking. Journal of Molecular Structure-Theochem 458 (1-2) 19-25 (1999)

  4. de Graaf, C., Sousa, C. & Broer, R. Ionization and excitation energies in CuCl and NiO within different embedding schemes. Journal of Molecular Structure-Theochem 458 (1-2) 53-60 (1999)

  5. de Jong, W.A., Visscher, L. & Nieuwpoort, W.C. On the bonding and the electric field gradient of the uranyl ion. Journal of Molecular Structure-Theochem 458 (1-2) 41-52 (1999)

  6. de Lange, M.J.L., Drabbels, M.M.J.E., Griffiths, P.T., Bulthuis, J., Stolte, S. & Snijders, J.G. Steric asymmetry in state-resolved NO-Ar collisions. Chemical Physics Letters 313 (3-4) 491-498 (1999)

  7. de Vries, A.H., Sherwood, P., Collins, S.J., Rigby, A.M., Rigutto, M. & Kramer, G.J. Zeolite structure and reactivity by combined quantum-chemical- classical calculations. Journal of Physical Chemistry B 103 (29) 6133-6141 (1999)

  8. Fonseca Guerra, C., Bickelhaupt, F.M., Snijders, J.G. & Baerends, E.J. The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance. Chemistry-A European Journal 5 (12) 3581-3594 (1999)

  9. Geleijns, M., de Graaf, C., Broer, R. & Nieuwpoort, W.C. Theoretical study of local electronic transitions in the NiO(100) surface. Surface Science 421 (1-2) 106-115 (1999)

  10. Grozema, F.C., Zijlstra, R.W.J., Swart, M. & van Duijnen, P.T. Iodine-benzene charge-transfer complex: Potential energy surface and transition probabilities studied at several levels of theory. International Journal of Quantum Chemistry 75 (4-5) 709-723 (1999)

  11. Grozema, F.C., Zijlstra, R.W.J. & van Duijnen, P.T. Many-body interactions calculated with the direct reaction field model. Chemical Physics 246 (1-3) 217-227 (1999)

  12. la Cour Jansen, T., Rettrup, S., Sarma, C.R., Snijders, J.G. & Palmieri, P. On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis. International Journal of Quantum Chemistry 73 (1) 23-27 (1999)

  13. Leeuwen, R.v. Mapping from densities to potentials in time-dependent density- functional theory. Physical Review Letters 82 (19) 3863-3866 (1999)

  14. Remko, M. & van Duijnen, P.T. The gas-phase acidities of substituted dithiosilanoic acids (X- SiSSH, X = H, F, Cl, OH, NH2 and CH3). Chemical Physics Letters 308 (3-4) 242-248 (1999)

  15. Rosa, A., Baerends, E.J., van Gisbergen, S.J.A., van Lenthe, E., Groeneveld, J.A. & Snijders, J.G. Electronic spectra of M(CO)(6) (M = Cr, Mo, W) revisited by a relativistic TDDFT approach. Journal of the American Chemical Society 121 (44) 10356-10365 (1999)

  16. Swart, M., van Duijnen, P.T. & Snijders, J.G. Mean polarizabilities of organic molecules. A comparison of restricted Hartree Fock, density functional theory and direct reaction field results. Journal of Molecular Structure-Theochem 458 (1-2) 11-17 (1999)

  17. van Duijnen, P.T., Grozema, F.C. & Swart, M. Some applications of the direct reaction field approach. Journal of Molecular Structure-Theochem 464 (1-3) 191-198 (1999)

  18. van Gisbergen, S.J.A., Schipper, P.R.T., Gritsenko, O.V., Baerends, E.J., Snijders, J.G., Champagne, B. & Kirtman, B. Electric field dependence of the exchange-correlation potential in molecular chains. Physical Review Letters 83 (4) 694-697 (1999)

  19. van Gisbergen, S.J.A., Groeneveld, J.A., Rosa, A., Snijders, J.G. & Baerends, E.J. Excitation energies for transition metal compounds from time- dependent density functional theory. Applications to MnO4-, Ni(CO)(4), and Mn-2(CO)(10). Journal of Physical Chemistry A 103 (34) 6835-6844 (1999)

  20. van Gisbergen, S.J.A., Snijders, J.G. & Baerends, E.J. Implementation of time-dependent density functional response equations. Computer Physics Communications 118 (2-3) 119-138 (1999)

Last modified:22 October 2012 2.29 p.m.