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OnderzoekZernike (ZIAM)

Refereed academic publications of 2003

Theoretical Chemistry
  1. Broer, R., Hozoi, L. & Nieuwpoort, W.C. Non-orthogonal approaches to the study of magnetic interactions. Molecular Physics 101 (1-2) 233-240 (2003)

  2. Chen, X.H., Wu, K.C., Snijders, J.G. & Lin, C.S. Electronic structures and nonlinear optical properties of trinuclear transition metal clusters M-(mu-S)-M ' (M = Mo, W; M ' = Cu, Ag, Au). Inorganic Chemistry 42 (2) 532-540 (2003)

  3. de Vries, A.H., Hozoi, L. & Broer, R. Origin of the chemical shift in X-ray absorption near-edge spectroscopy at the Mn K-Edge in manganese oxide compounds. International Journal of Quantum Chemistry 91 (1) 57-61 (2003)

  4. Grozema, F.C., Telesca, R., Snijders, J.G. & Siebbeles, L.D.A. Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study. Journal of Chemical Physics 118 (20) 9441-9446 (2003)

  5. Hozoi, L., Presura, C.N., de Graaf, C. & Broer, R. Electronic structure alpha '-NaV2O5: Wave-function-based embedded-cluster calculations. Physical Review B 67 (3) art-035117 (2003)

  6. Jensen, L., Sylvester-Hvid, K.O., Mikkelsen, K.V. & Astrand, P.O. A dipole interaction model for the molecular second hyperpolarizability. Journal of Physical Chemistry A 107 (13) 2270-2276 (2003)

  7. Jensen, L., van Duijnen, P.T. & Snijders, J.G. A discrete solvent reaction field model for calculating molecular linear response properties in solution. Journal of Chemical Physics 119 (7) 3800-3809 (2003)

  8. Jensen, L., van Duijnen, P.T. & Snijders, J.G. A discrete solvent reaction field model within density functional theory. Journal of Chemical Physics 118 (2) 514-521 (2003)

  9. Jensen, L., van Duijnen, P.T. & Snijders, J.G. A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution. Journal of Chemical Physics 119 (24) 12998-13006 (2003)

  10. Jensen, L., Astrand, P.O. & Mikkelsen, K.V. Saturation of the third-order polarizability of carbon nanotubes characterized by a dipole interaction model. Nano Letters 3 (5) 661-665 (2003)

  11. la Cour Jansen, T., Duppen, K. & Snijders, J.G. Close collisions in the two-dimensional Raman response of liquid carbon disulfide. Physical Review B 67 (13) art-134206 (2003)

  12. la Cour Jansen, T., Duppen, K. & Snijders, J.G. The effect of induced multipoles on the fifth-order Raman response. Bulletin of the Korean Chemical Society 24 (8) 1102-1106 (2003)

  13. Remko, M., van Duijnen, P.T. & Swart, M. Theoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl- and N-phenyl-substituted cyclic imidazolines, oxazolines, and thiazolines. Structural Chemistry 14 (3) 271-278 (2003)

  14. Satitkovitchai, K., Pavlyukh, Y. & Hubner, W. Ab initio embedded cluster study of optical second-harmonic generation below the gap of a NiO(001) surface. Physical Review B 67 (16) (2003)

  15. Swart, M. & Snijders, J.G. Accuracy of geometries: influence of basis set, exchange- correlation potential, inclusion of core electrons, and relativistic corrections. Theoretical Chemistry Accounts 110 (1) 34-41 (2003)

  16. Swart, M. AddRemove: A new link model for use in QM/MM studies. International Journal of Quantum Chemistry 91 (2) 177-183 (2003)

  17. van Faassen, M., de Boeij, P.L., Leeuwen, R.v., Berger, J.A. & Snijders, J.G. Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers. Journal of Chemical Physics 118 (3) 1044-1053 (2003)

  18. Xie, R.H., Bryant, G.W., Jensen, L., Zhao, J.J. & Smith, V.H. First-principles calculations of structural, electronic, vibrational, and magnetic properties of C-60 and C48N12: A comparative study. Journal of Chemical Physics 118 (19) 8621-8635 (2003)

  19. Xie, R.H., Jensen, L., Bryant, G.W., Zhao, J.J. & Smith, V.H. Structural, electronic, and magnetic properties of heterofullerene C48B12. Chemical Physics Letters 375 (5-6) 445-451 (2003)

Laatst gewijzigd:22 oktober 2012 14:29