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ResearchZernike (ZIAM)

Refereed academic publications of 2000

Theoretical Chemistry
  1. Bagus, P.S., Broer, R., de Jong, W.A., Nieuwpoort, W.C., Parmigiani, F. & Sangaletti, L. Atomic many-body effects for the p-shell photoelectron spectra of transition metals. Physical Review Letters 84 (10) 2259-2262 (2000)

  2. Biesheuvel, C.A., Bulthuis, J., Janssen, M.H.M., Stolte, S. & Snijders, J.G. High-resolution laser spectroscopy of NO2 just above the X(2)A(1)-A(2)B(2) conical intersection: Transitions of K-=1 stacks. Journal of Chemical Physics 112 (8) 3633-3642 (2000)

  3. de Boeij, P.L. & Wijers, C.M.J. Ab initio calculation of the reflectance anisotropy of GaAs(110) : the role of nonlocal polarizability and local fields. Physics Letters A 272 (4) 264-270 (2000)

  4. de Graaf, C. & Broer, R. Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods. Physical Review B 62 (1) 702-709 (2000)

  5. Faas, S., van Lenthe, J.H., Hennum, A.C. & Snijders, J.G. An ab initio two-component relativistic method including spin- orbit coupling using the regular approximation. Journal of Chemical Physics 113 (10) 4052-4059 (2000)

  6. Faas, S., van Lenthe, J.H. & Snijders, J.G. Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers. Molecular Physics 98 (18) 1467-1472 (2000)

  7. Fonseca Guerra, C., Bickelhaupt, F.M., Snijders, J.G. & Baerends, E.J. Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment. Journal of the American Chemical Society 122 (17) 4117-4128 (2000)

  8. Garnier, L., Gauthier-Manuel, B., van der Vegte, E.W., Snijders, J.G. & Hadziioannou, G. Covalent bond force profile and cleavage in a single polymer chain. Journal of Chemical Physics 113 (6) 2497-2503 (2000)

  9. Kootstra, F., de Boeij, P.L. & Snijders, J.G. Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals. Physical Review B 62 (11) 7071-7083 (2000)

  10. Kootstra, F., de Boeij, P.L. & Snijders, J.G. Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals. Journal of Chemical Physics 112 (15) 6517-6531 (2000)

  11. la Cour Jansen, T., Snijders, J.G. & Duppen, K. The third- and fifth-order nonlinear Raman response of liquid CS2 calculated using a finite field nonequilibrium molecular dynamics method. Journal of Chemical Physics 113 (1) 307-311 (2000)

  12. Pernpointner, M. & Schwerdtfeger, P. Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH3CHFCl. Chemical Physics Letters 316 (1-2) 141-145 (2000)

  13. Pernpointner, M., Visscher, L., de Jong, W.A. & Broer, R. Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac- Fock package MOLFDIR. Journal of Computational Chemistry 21 (13) 1176-1186 (2000)

  14. Remko, M., Smiesko, M. & van Duijnen, P.T. Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R-M(=X)XH(M = C, Si; X = O, S; R = H, F, Cl, OH, NH2 and CH3). Molecular Physics 98 (11) 709-714 (2000)

  15. van Lenthe, J.H., Faas, S. & Snijders, J.G. Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach. Chemical Physics Letters 328 (1-2) 107-112 (2000)

Last modified:22 October 2012 2.30 p.m.