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OnderzoekZernike (ZIAM)

Refereed academic publications of 1996

Theoretical Chemistry
  1. de Boeij, P.L., Wijers, C.M.J. & Zoethout, E. Anisotropic optical reflection by stepped surfaces. Journal of Vacuum Science & Technology B 14 (4) 3080-3088 (1996)

  2. de Graaf, C., Broer, R. & Nieuwpoort, W.C. Electron correlation effects on the d-d excitations in NiO. Chemical Physics 208 (1) 35-43 (1996)

  3. de Jong, W.A. & Nieuwpoort, W.C. Relativity and the chemistry of UF6: A molecular Dirac-Hartree- Fock-CI study. International Journal of Quantum Chemistry 58 (2) 203-216 (1996)

  4. de Vries, A.H. & van Duijnen, P.T. Solvatochromism of the pi*<-n transition of acetone by combined quantum mechanical classical mechanical calculations. International Journal of Quantum Chemistry 57 (6) 1067-1076 (1996)

  5. Gritsenko, O.V., Leeuwen, R.v. & Baerends, E.J. Molecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F). Journal of Chemical Physics 104 (21) 8535-8545 (1996)

  6. Gritsenko, O.V., van Leeuwen, R. & Baerends, E.J. On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy. International Journal of Quantum Chemistry 60 (7) 163-172 (1996)

  7. Gritsenko, O.V., van Leeuwen, R. & Baerends, E.J. Structure of the optimized effective Kohn-Sham exchange potential and its gradient approximations. International Journal of Quantum Chemistry 57 (1) 17-33 (1996)

  8. Leeuwen, R.v. The Sham-Schluter equation in time-dependent density-functional theory. Physical Review Letters 76 (19) 3610-3613 (1996)

  9. Linker, G.J., Broer, R. & Nieuwpoort, W.C. Hartree-Fock study on the lower excited states of a Cu+ impurity in NaF using large embedded clusters. Journal of Electron Spectroscopy and Related Phenomena 77 (2) 143-148 (1996)

  10. Rosa, A., Ehlers, A.W., Baerends, E.J., Snijders, J.G. & Velde, G.t. Basis set effects in density functional calculations on the metal-ligand and metal-metal bonds of Cr(CO)(5)-CO and (CO)(5)Mn-Mn(CO)(5). Journal of Physical Chemistry 100 (14) 5690-5696 (1996)

  11. Snijders, J.G. & Sadlej, A.J. Perturbation versus variation treatment of regular relativistic Hamiltonians. Chemical Physics Letters 252 (1-2) 51-61 (1996)

  12. van Duijnen, P.T. & de Vries, A.H. Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules. International Journal of Quantum Chemistry 60 (6) 1111-1132 (1996)

  13. van Gisbergen, S.J.A., Snijders, J.G. & Baerends, E.J. Application of time-dependent density functional response theory to Raman scattering. Chemical Physics Letters 259 (5-6) 599-604 (1996)

  14. van Gisbergen, S.J.A., Osinga, V.P., Gritsenko, O.V., Leeuwen, R.v., Snijders, J.G. & Baerends, E.J. Improved density functional theory results for frequency- dependent polarizabilities, by the use of an exchange- correlation potential with correct asymptotic behavior. Journal of Chemical Physics 105 (8) 3142-3151 (1996)

  15. van Lenthe, E., Baerends, E.J. & Snijders, J.G. Construction of the Foldy-Wouthuysen transformation and solution of the Dirac equation using large components only. Journal of Chemical Physics 105 (6) 2373-2377 (1996)

  16. van Lenthe, E., Leeuwen, R.v., Baerends, E.J. & Snijders, J.G. Relativistic regular two-component Hamiltonians. International Journal of Quantum Chemistry 57 (3) 281-293 (1996)

  17. van Lenthe, E., Snijders, J.G. & Baerends, E.J. The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules. Journal of Chemical Physics 105 (15) 6505-6516 (1996)

  18. van Leuken, J.J., Bulthuis, J., Stolte, S. & Snijders, J.G. Steric asymmetry in rotationally inelastic state-resolved NO-Ar collisions. Chemical Physics Letters 260 (5-6) 595-603 (1996)

  19. van Oosten, A.B., Broer, R. & Nieuwpoort, W.C. Heisenberg exchange enhancement by orbital relaxation in cuprate compounds. Chemical Physics Letters 257 (1-2) 207-212 (1996)

  20. Visscher, L., Lee, T.J. & Dyall, K.G. Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples. Journal of Chemical Physics 105 (19) 8769-8776 (1996)

  21. Visscher, L. On the construction of double group molecular symmetry functions. Chemical Physics Letters 253 (1-2) 20-26 (1996)

  22. Visscher, L., Styszynski, J. & Nieuwpoort, W.C. Relativistic and correlation effects on molecular properties .2. The hydrogen halides HF, HCl, HBr, HI, and HAt. Journal of Chemical Physics 105 (5) 1987-1994 (1996)

  23. Visscher, L. & Dyall, K.G. Relativistic and correlation effects on molecular properties .1. The dihalogens F-2, Cl-2, Br-2, I-2, and At-2. Journal of Chemical Physics 104 (22) 9040-9046 (1996)

  24. Zijlstra, R.W.J., van Duijnen, P.T. & de Vries, A.H. Polarization of the excited states of twisted ethylene in a non-symmetrical environment. Chemical Physics 204 (2-3) 439-446 (1996)

Laatst gewijzigd:22 oktober 2012 14:29