33 | R.van Leeuwen | Density functional approach to the many-body problem: key concepts and exact functionals Full article in pdf format | Advances in Quantum Chemistry Vol.43, p.24-94 | 2003 |

32 | T.la Cour Jansen, K.Duppen, J.G.Snijders | The effect of induced multipoles on the fifth-order Raman response Full article in pdf format | Bull. Kor. Chem. Soc. 24, 1102-1106 | 2003 |

31 | R.-H. Xie, L.Jensen, G.W.Bryant, J.Zhao, V.H.Smith Jr. | Structural, electronic, and magnetic properties of heterofullerene C_{48}B_{12} Full article in pdf format | Chem. Phys. Lett. 375, 445-451 | 2003 |

30 | Michael Filatov and Dieter Cremer | Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential Full article in pdf format | Chemical Physics Letters, Volume 370, Pages 647 - 653 | 2003 |

29 | Michael Filatov | On the binding of carbonyl to a single palladium atom Full article in pdf format | Chemical Physics Letters, Volume 373, Pages 131 - 135 | 2003 |

28 | L.Hozoi | Localized States in Transition Metal Oxides Full article in pdf format | Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, copromotor dr. R. Broer | 2003 |

27 | T.la Cour Jansen, K.Duppen, J.G.Snijders | The finite field approach to the third- and fifth-order Raman response of liquids Full article in pdf format | In "Nonlinear Optical Responses of Molecules, Solids and Liquids: Methods and Applications, 2003: 151-178", M.Papadopoulos editor, Research Signpost Trivandrum, India, ISBN: 81-7736-163-5 | 2003 |

26 | R.van Leeuwen | Nonequilibrium Green Functions in Time-Dependent Current-Density-Functional Theory Full article in pdf format | In "Progress in Nonequilibrium Green's Functions II", Michael Bonitz and Dirk Semkat (Eds.), World Scientific, Singapore, p. 427-435 | 2003 |

25 | R.van Leeuwen | The Keldysh Formalism Applied to Time-Dependent Current-Density-Functional Theory Full article in pdf format | In "The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State", eds. N.I.Gidopoulos and S.Wilson, Book series: Progress in Theoretical Chemistry and Physics, Vol.24, Kluwer | 2003 |

24 | T.Kreibich, N.I.Gidopoulos, R.van Leeuwen and E.K.U.Gross | Towards time-dependent density-functional theory for molecules in strong laser pulses
| In "The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State", eds. N.I.Gidopoulos and S.Wilson, Book series: Progress in Theoretical Chemistry and Physics, Vol.24, Kluwer | 2003 |

23 | X.Chen, K.Wu, J.G.Snijders, C.Lin | Electronic Structures and Nonlinear Optical Properties of A Series of Trinuclear Metal Clusters M1-(m-S)s-M2 (M1=Mo, W; M2=Cu, Ag, Au) Full article in pdf format | Inorg. Chem. 42, 532-540 | 2003 |

22 | M.Swart | AddRemove: A New Link Model for Use in QM/MM studies Full article in pdf format | Int. J. Quant. Chem. 91, 177-183 | 2003 |

21 | A.H.de Vries, L.Hozoi, R.Broer | On the origin of the chemical shift in X-ray-absorption near-edge spectroscopy at the Mn *K* edge in manganese oxide compounds Full article in pdf format | Int. J. Quant. Chem. 91, 57-61 | 2003 |

20 | M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.Snijders | Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers Full article in pdf format | J. Chem. Phys. 118, 1044-1053 | 2003 |

19 | L.Jensen, P.Th. van Duijnen, J.G.Snijders | A Discrete Solvent Reaction field Model within Density Functional Theory Full article in pdf format | J. Chem. Phys. 118, 514-521 | 2003 |

18 | R.-H. Xie, G.W.Bryant, L.Jensen, J.Zhao, V.H.Smith Jr. | First-principles calculations of structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study Full article in pdf format | J. Chem. Phys. 118, 8621-8635 | 2003 |

17 | F.C.Grozema, R.Telesca, J.G.Snijders, L.Siebeles | Tuning of the Excited State properties of Phenylene Oligomers: A Time Dependent Density Functional Theory Study Full article in pdf format | J. Chem. Phys. 118, 9441-9446 | 2003 |

16 | L.Jensen, P.Th. van Duijnen, J.G.Snijders | A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution Full article in pdf format | J. Chem. Phys. 119 (24) 12998-13006 | 2003 |

15 | L.Jensen, P.Th. van Duijnen, J.G.Snijders | A Discrete Solvent Reaction Field Model for calculating molecular linear response properties in solution Full article in pdf format | J. Chem. Phys. 119, 3800-3809 | 2003 |

14 | L.Jensen, K.O.Sylvester-Hvid, P.-O.Åstrand, K.V.Mikkelsen | A dipole interaction model for the molecular second hyperpolarizability Full article in pdf format | J. Phys. Chem. A 107, 2270-2276 | 2003 |

13 | M.Remko, P.Th.van Duijnen, M.Swart | Theoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl and N-phenyl substituted cyclic imidazolines, oxazolines and thiazolines Full article in pdf format | J. Struct. Chem. 14, 271-278 | 2003 |

12 | Michael Filatov and Dieter Cremer | Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections Full article in pdf format | Journal of chemical physics 118, 1 | 2003 |

11 | Michael Filatov and Dieter Cremer | Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten Full article in pdf format | Journal of chemical physics 119, 2 | 2003 |

10 | Michael Filatov and Dieter Cremer | Representation of the exact relativistic electronic Hamiltonian within the regular approximation Full article in pdf format | Journal of chemical physics 119, 22 | 2003 |

9 | Michael Filatov and Dieter Cremer | Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO_{4} , OsO_{4} , and HsO_{4} (Z108) Full article in pdf format | Journal of chemical physics 119, 3 | 2003 |

8 | R.Broer, L.Hozoi, W.C.Nieuwpoort | Non-Orthogonal Approaches to the Study of Magnetic Interactions. Full article in pdf format | Mol. Phys. 101, 233-240 | 2003 |

7 | Michael Filatov and Dieter Cremer | On the physical meaning of the ZORA Hamiltonian Full article in pdf format | Molecular physics 101, 14, 2295-2302 | 2003 |

6 | L.Jensen, P.-O.Åstrand, K.V.Mikkelsen | Saturation of the third-order polarizability of carbon nanotubes characterized by a Dipole Interaction Model Full article in pdf format | Nanoletters 3, 661-665 | 2003 |

5 | Michael Filatov and Dieter Cremer | Bonding in radon hexafluoride: An unusual relativistic problem? Full article in pdf format | PCCP 5, 1103-1105 | 2003 |

4 | K. Satitkovitchai, Y. Pavlyukh, and W. Hübner | Ab initio embedded cluster study of optical second-harmonic generation below the gap of a NiO(001) surface Full article in pdf format | Phys. Rev. B 67, 165413 (2003) | 2003 |

3 | L.Hozoi, C.Presura, C.de Graaf, R.Broer | Electronic structure alpha'-NaV_{2}O_{5}: Wave-function-based embedded-cluster calculations Full article in pdf format | Phys. Rev. B. 67, 035117, 1-7 | 2003 |

2 | T.la Cour Jansen, K.Duppen, J.G.Snijders | Close collisions in the 2D Raman response of liquid Carbon disulfide Full article in pdf format | Phys. Rev. B. 67, 134206-1-6 | 2003 |

1 | M.Swart, J.G.Snijders | Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections Full article in pdf format | Theor. Chem. Acc. 110 (2003) p. 34-41 | 2003 |