Publications 2003

33R.van LeeuwenDensity functional approach to the many-body problem:
key concepts and exact functionals

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Advances in Quantum Chemistry Vol.43, p.24-942003
32T.la Cour Jansen, K.Duppen, J.G.SnijdersThe effect of induced multipoles on the fifth-order Raman response
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Bull. Kor. Chem. Soc. 24, 1102-11062003
31R.-H. Xie, L.Jensen, G.W.Bryant, J.Zhao, V.H.Smith Jr.Structural, electronic, and magnetic properties of heterofullerene C48B12
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Chem. Phys. Lett. 375, 445-4512003
30Michael Filatov and Dieter CremerRelativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential
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Chemical Physics Letters, Volume 370, Pages 647 - 6532003
29Michael FilatovOn the binding of carbonyl to a single palladium atom
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Chemical Physics Letters, Volume 373, Pages 131 - 1352003
28L.HozoiLocalized States in Transition Metal Oxides
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, copromotor dr. R. Broer2003
27T.la Cour Jansen, K.Duppen, J.G.SnijdersThe finite field approach to the third- and fifth-order Raman response of liquids
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In "Nonlinear Optical Responses of Molecules, Solids and Liquids: Methods and Applications, 2003: 151-178", M.Papadopoulos editor, Research Signpost Trivandrum, India, ISBN: 81-7736-163-52003
26R.van LeeuwenNonequilibrium Green Functions in Time-Dependent Current-Density-Functional Theory
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In "Progress in Nonequilibrium Green's Functions II", Michael Bonitz and Dirk Semkat (Eds.), World Scientific, Singapore, p. 427-435 2003
25R.van LeeuwenThe Keldysh Formalism Applied to Time-Dependent Current-Density-Functional Theory
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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, Kluwer2003
24T.Kreibich, N.I.Gidopoulos, R.van Leeuwen and E.K.U.GrossTowards 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, Kluwer2003
23X.Chen, K.Wu, J.G.Snijders, C.LinElectronic Structures and Nonlinear Optical Properties of A Series of Trinuclear Metal Clusters M1-(m-S)s-M2 (M1=Mo, W; M2=Cu, Ag, Au)
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Inorg. Chem. 42, 532-5402003
22 M.SwartAddRemove: A New Link Model for Use in QM/MM studies
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Int. J. Quant. Chem. 91, 177-1832003
21A.H.de Vries, L.Hozoi, R.BroerOn the origin of the chemical shift in X-ray-absorption near-edge spectroscopy at the Mn K edge in manganese oxide compounds
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Int. J. Quant. Chem. 91, 57-612003
20M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersApplication of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
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J. Chem. Phys. 118, 1044-10532003
19L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction field Model within Density Functional Theory
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J. Chem. Phys. 118, 514-5212003
18R.-H. Xie, G.W.Bryant, L.Jensen, J.Zhao, V.H.Smith Jr.First-principles calculations of structural, electronic, vibrational and magnetic properties of C60 and C48N12: a comparative study
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J. Chem. Phys. 118, 8621-86352003
17F.C.Grozema, R.Telesca, J.G.Snijders, L.SiebelesTuning of the Excited State properties of Phenylene Oligomers:
A Time Dependent Density Functional Theory Study

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J. Chem. Phys. 118, 9441-94462003
16L.Jensen, P.Th. van Duijnen, J.G.SnijdersA discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
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J. Chem. Phys. 119 (24) 12998-130062003
15L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction Field Model for calculating molecular linear response properties in solution
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J. Chem. Phys. 119, 3800-38092003
14L.Jensen, K.O.Sylvester-Hvid, P.-O.Åstrand, K.V.MikkelsenA dipole interaction model for the molecular second hyperpolarizability
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J. Phys. Chem. A 107, 2270-22762003
13M.Remko, P.Th.van Duijnen, M.SwartTheoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl and N-phenyl substituted cyclic imidazolines, oxazolines and thiazolines
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J. Struct. Chem. 14, 271-2782003
12Michael Filatov and Dieter CremerAnalytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections
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Journal of chemical physics 118, 12003
11Michael Filatov and Dieter CremerRelativistically 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
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Journal of chemical physics 119, 22003
10Michael Filatov and Dieter CremerRepresentation of the exact relativistic electronic Hamiltonian within the regular approximation
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Journal of chemical physics 119, 222003
9Michael Filatov and Dieter CremerCalculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4 , OsO4 , and HsO4 (Z108)
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Journal of chemical physics 119, 32003
8 R.Broer, L.Hozoi, W.C.NieuwpoortNon-Orthogonal Approaches to the Study of Magnetic Interactions.
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Mol. Phys. 101, 233-2402003
7Michael Filatov and Dieter CremerOn the physical meaning of the ZORA Hamiltonian
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Molecular physics 101, 14, 2295-23022003
6L.Jensen, P.-O.Åstrand, K.V.MikkelsenSaturation of the third-order polarizability of carbon nanotubes characterized by a Dipole Interaction Model
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Nanoletters 3, 661-6652003
5Michael Filatov and Dieter CremerBonding in radon hexafluoride: An unusual relativistic problem?
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PCCP 5, 1103-11052003
4K. Satitkovitchai, Y. Pavlyukh, and W. HübnerAb initio embedded cluster study of optical second-harmonic generation below the gap of a NiO(001) surface
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Phys. Rev. B 67, 165413 (2003)2003
3L.Hozoi, C.Presura, C.de Graaf, R.BroerElectronic structure alpha'-NaV2O5: Wave-function-based embedded-cluster calculations
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Phys. Rev. B. 67, 035117, 1-72003
2T.la Cour Jansen, K.Duppen, J.G.SnijdersClose collisions in the 2D Raman response of liquid Carbon disulfide
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Phys. Rev. B. 67, 134206-1-62003
1M.Swart, J.G.SnijdersAccuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
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Theor. Chem. Acc. 110 (2003) p. 34-412003