Publications 2002

27C.Lin, K.Wu, J.G.Snijders, R.Sa, X.ChenTDDFT and ab initio Study on the Quadratic Hyperpolarizabilities of trans-Tetra-ammineruthenium(II) Complexes
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Acta Chimica Sinica 60, 664-6682002
26L.Jensen, P.Th. van Duijnen, J.G.Snijders, D.P.ChongTime-Dependent Density Functional study of the second hyperpolarizability of BB-, NN- and BN-substituted C60
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Chem. Phys. Lett. 359, 524-5292002
25Michael Filatov and Dieter CremerA new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component
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Chemical Physics Letters, Volume 351, Pages 259-2662002
24Michael FilatovOn representation of the Hamiltonian matrix elements in relativistic regular approximation
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Chemical Physics Letters, Volume 356, Pages 222 - 2312002
23 X.Chen, K.Wu, J.G.Snijders,C.LinNonlinear Optical Properties of Tri-nuclear Transition Metal Clusters
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Chinese Chem. Lett. 13, 893-8962002
22C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsTackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods
Comput. Chem.: Rev. Curr. Trends, vol 7, J. Leszczynski ed.,World Scientific (Singapore), p 17-61.2002
21M.SwartDensity Functional Theory Applied to Copper Proteins
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.H.J.C.Berendsen, prof.dr.G.Canters2002
20T.la Cour JansenTheoretical Simulation of Nonlinear Spectroscopy in the Liquid Phase
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.K.Duppen2002
19Dieter Cremer, Michael Filatov, Victor Polo, Elfi Kraka and Sason ShaikImplicit and explicit coverage of multi-reference effects by density functional theory
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Int. J. Mol. Sci.2002
18F.Grozema, P.Th..van Duijnen, Y. A. Berlinc, M.A. Ratner,L.D.A.SiebbelesIntramolecular Charge Transport Along Isolated Chains of Conjugated Polymers:
Effect of Torsional Disorder and Polymerization Defects

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J. Phys. Chem. B, 7791-77952002
17T.la Cour Jansen, M.Swart, L.Jensen, P.Th.van Duijnen, J.G.Snijders, K.DuppenCollision effects in the nonlinear Raman response of liquid carbon disulfide
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J. Chem. Phys. 116, 3277-32852002
16C.M.J.Wijers, P.L.de BoeijNonlocality and Inhomogeneous Optics: the role of Quantum Induction
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J. Chem. Phys. 116, 328-3412002
15L.Jensen, P.-O.Åstrand, A.Osted, J.Kongsted, K.V.MikkelsenPolarizability of molecular clusters as calculated by a dipole interaction model
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J. Chem. Phys. 116, 4001-40102002
14T.la Cour Jansen, A.Pugzlys, G.G.Cringus, J.G.Snijders, K.DuppenMany-body effects in the stimulated Raman response of binary mixtures: Theory and Experiment
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J. Chem. Phys. 116, 9383-93912002
13F.C.Grozema, L.P.Candeias, M.Swart, P.Th.van Duijnen, J.Wildeman, G.Hadziioanou, L.D.A.Siebbeles, J M.WarmanTheoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution
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J. Chem. Phys. 117, 11366-113782002
12N.H.Boeijenga, A.Pugzlys, T.la Cour Jansen, J.G.Snijders, K.DuppenCollision induced effects in the nonlinear Raman response of liquid xenon
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J. Chem. Phys. 117, 1181-11872002
11L.Jensen, M.Swart, P.Th. van Duijnen, J.G.SnijdersMedium perturbations on the molecular polarizability calculated within a localized dipole interaction model
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J. Chem. Phys. 117, 3316-33202002
10P.Th..van Duijnen, A.H.de Vries, M.Swart, F.GrozemaPolarizabilities in the Condensed Phase and the Local Fields Problem.
A Direct Reaction Field formulation.

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J. Chem. Phys. 117, 8442-84532002
9K.Wu, X.Chen, J.G.Snijders, R.Sa, C.Lin, B.ZhuangTheoretical Studies of Nonlinear Optical Crystals in Metal Cluster Compounds
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J. Cryst. Growth 237, 663-6672002
8R. Hania, R.Telesca, L.N.Lucas, A.Pugzlys, J.van Esch, B.L.Feringa, J.G.Snijders, K.DuppenOptical properties of a (BTE)-based photochromic switch studied by means of non linear optical spectroscopy and time-dependent density functional theory
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J. Phys. Chem. A 106, 8498-85072002
7K.Wu, J.G.Snijders, C.LinRe-Investigation of Hydrogen Bond Effects On Polarizability and Hyperpolarizability Of Urea Molecular Cluster
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J. Phys. Chem. B, 106, 8954-89582002
6A.H.de Vries, L.Hozoi, P.S.Bagus, R.Broer Importance of Interatomic Hole Screening in Core-Level Spectroscopy of Transition Metal Oxides: Mn 3s-Hole States in MnO.
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Phys. Rev. B 66, 35108 1-82002
5M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersUltra nonlocality in Time-Dependent Current-Density Functional Theory:Applications to conjugated polymers
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Phys. Rev. Lett. 88, 186401-1-42002
4L.Hozoi, A.H. de Vries, A.B.van Oosten, R.Broer, J.Cabrero, C.de GraafTheoretical Characterization of the Ground and Optically Excited States of a-NaV2O5
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Phys. Rev. Lett. 89, 76407-764102002
3G.Groenhof, M.F.Lensink, H.J.C.Berendsen, J.G.Snijders, A.E.MarkSignal transduction in the Photoactive Yellow Protein. I:
Photon Absorption and the Isomerization of the Chromophore

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Proteins: Structure, Function, and Genetics, 48, 202-2112002
2F.Kootstra, P.L.de Boeij, R.van Leeuwen, J.G.SnijdersTime Dependent (Current) Density Functional Theory of Solids
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Reviews in Modern Quantum Chemistry: A celebration of the contributions of Robert Parr, Editor: K.D. Sen , World Scientific, Singapore, 1155-11852002
1N.Maitra, K.Burke, H.Appel, E.K.U.Gross, R.van LeeuwenTen Topical Questions in Time Dependent Density Functional Theory
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Reviews in Modern Quantum Chemistry: A celebration of the contributions of Robert Parr, Editor: K.D. Sen , World Scientific, Singapore. 1186-12252002