Publications 2005

17M. van den Bosch, M. Swart, J.G. Snijders, H.J.C. Berendsen, A.E. Mark, C. Oostenbrink, W.F. van Gunsteren, and G.W. CantersCalculation of the redox potential of the protein azurin and some mutants
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ChemBioChem, 6 (2005) p. 738-7462005
16Meta van FaassenTime-Dependent Current-Density-Functional Theory for Molecules
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. ir. P. L. de Boeij, dr. R. van Leeuwen2005
15L. Jensen and P.Th. van DuijnenThe refractive index and third-order nonlinear susceptibility of C60 in the condensed phase, calculated with the Discrete Reaction Field solvent model
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Int. J. Quantum Chem., 2005. 102(1): p. 612-6192005
14N.E. Dahlen, R.van Leeuwen and U. von BarthVariational energy functionals of the Green function tested on molecules
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International Journal of Quantum Chemistry 101: 512-5192005
13L. Jensen, M.Swart, and P.Th. van DuijnenMicroscopic and macroscopic polarization witin a combined quantum mechanics and molecuar mechanics model
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J. Chem.Phys., 2005. 122: p. 034103/142005
12F. C. Grozema, M. Swart, R.W.J. Zijlstra, J. J. Piet, L. D.A. Siebbeles, and P.Th. van DuijnenQM/MM study of the role of the solvent in the formation of the charge separated excited state in 9, 9'-bianthryl.
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J.Am.Chem.Soc., 2005. 127: p. 11019-110282005
11N.E.Dahlen and R.van LeeuwenSelf-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation
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J.Chem.Phys. 122, 1641022005
10P. Romaniello and P. L. de BoeijThe role of relativity in the optical response of gold within the time-dependent current-density-functional theory
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J.Chem.Phys. 122, 1643032005
9L. Jensen and P.Th. van DuijnenThe second-harmonic generation of p-nitroaniline in 1,4-dioxane: A quantum mechanical/molecular mechanics study
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J.Chem.Phys., 123, 074307 (2005)2005
8Michael Filatov and Dieter CremerA gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian-Formulation and applications
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Journal of chemical physics 122, 0441042005
7Michael Filatov and Dieter CremerConnection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory
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Journal of chemical physics 122, 0641042005
6Michael Filatov and Dieter CremerCalculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional
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Journal of chemical physics 123, 1241012005
5K. Satitkovitchai, Y. Pavlyukh, and W. HübnerAb initio study of spin-orbit coupling effects on the low-lying excited states of NiO
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Phys. Rev. B 72, 0451162005
4J.A.Berger, P.L.de Boeij, and R.van LeeuwenAnalysis of the viscoelastic coefficients in the Vignale-Kohn functional: The cases of one- and three-dimensional polyacetylene
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Phys.Rev.B 71, 1551042005
3P. Romaniello and P.L.de BoeijTime-dependent current-density-functional theory for the metallic response of solids
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Physical Review B 71 (15): 1551082005
2Ulf von Barth, Nils Erik Dahlen, Robert van Leeuwen and Gianluca StefanucciConserving approximations in time-dependent density functional theory
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Physical Review B72, p.2351092005
1J. A. Berger, P. L. de Boeij, and R. van LeeuwenA physical model for the longitudinal polarizabilities of polymer chains
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THE JOURNAL OF CHEMICAL PHYSICS 123, 1749102005