Publications 2000

19M.Pernpointner, P.SchwerdtfegerExtension of the PCNQM Model for the Calculation of Electric Field Gradient Tensors in Asymmetric Molecules. The Carbon Electric Field Gradient in CH3CHFCl
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Chem. Phys. Lett. 316, 141-1452000
18J.H.van Lenthe, S.Faas, J.G.SnijdersNon-Relativistic Gradients in the Ab Initio Scalar ZORA Approach
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Chem. Phys. Lett. 328, 107-1122000
17J.G.SnijdersChemische Binding 2
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Collegedictaat Rijksuniversiteit Groningen2000
16S.FaasThe ZORA approach in ab initio Quantum Chemistry
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Dissertation Universiteit Utrecht, promotores prof.dr.F.B. van Duijneveldt, prof.dr.J.G.Snijders, copromotor dr.J.H.van Lenthe2000
15C. Fonseca GuerraStructure and Bonding of DNA
Development and Application of Parallel and Order-N DFT Methods

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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends, copromotor dr.F.M.Bickelhaupt2000
14C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsHydrogen Bonding in DNA Base Pairs: Reconciliation of Theory andExperiment
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J. Am. Chem. Soc. 122, 4117-41282000
13C.A.Biesheuvel, J.Bulthuis, M.H.M.Janssen, S.Stolte, J.G.SnijdersHigh-resolution laser spectroscopy of NO2 just above the X2A1 - A2B2 conical intersection. Transitions of K_ = 1 stacks
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J. Chem. Phys. 112, 3633-36422000
12F.Kootstra, P.L.de Boeij, J.G.SnijdersEfficient Real-Space Approach to Time-Dependent Density Functional Theory for the Dielectric Response of Non-Metallic Crystals
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J. Chem. Phys. 112, 6517-65312000
11L.Garnier, B.Gauthier-Manuel, V.Koutsos, E.W.der Vegte, G.Hadziioannou, J.G.SnijdersCovalent bond force profile and cleavage in a single polymer chain
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J. Chem. Phys. 113, 2497-25032000
10T.la Cour Jansen, J.G.Snijders, K.DuppenThird and Fifth order non-linear off-resonant Raman response of liquid CS2 calculated using a finite field non-equilibrium MD method
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J. Chem. Phys. 113, 307-3112000
9S.Faas, J.H.van Lenthe, A.C.Hennum, J.G.SnijdersAn Ab Initio Two Component Relativistic Method including Spin Orbit Coupling using the Regular Approximation
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J. Chem. Phys. 113, 4052-40592000
8M.Pernpointner, W.A.de Jong, L.Visscher, R.BroerThe Parallelization of four-component Calculations. I.
Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFDIR

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J. Comput. Chem. 21, 1176-11862000
7S.Faas, J.H.van Lenthe, J.G.SnijdersRegular Approximated Scalar Relativistic Correlated Ab Initio Schemes
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Mol. Phys. 98, 1467-14722000
6M.Remko, M.Smieko, P.Th.van DuijnenSubstituent Effects on Gas-Phase Acidities of Formic Acid and Its Silicon and Sulfur Derivatives R-M(=X)XH (M = C, Si; X = O, S; R = H, F, Cl, OH, NH2, and CH3)
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Mol. Phys. 98, 709-7142000
5P.L.de Boeij, C.M.J.WijersAb Initio Calculation of the Reflectance Anisotropy of GaAs (110): The Role of Nonlocal Polarizability and Local Fields
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Phys. Lett. A 272, 264-2702000
4C.de Graaf, R.BroerThe mid-infrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods
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Phys. Rev. B 62, 702-7092000
3F.Kootstra, P.L.de Boeij, J.G.SnijdersApplication of Time-Dependent Density Functional Theory to the Dielectric Function of various Non-Metallic Crystals
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Phys. Rev. B 62, 7071-70832000
2P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.SangalettiAtomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals
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Phys. Rev. Lett. 84, 2259-22622000
1S.Faas, J.G.Snijders, J.H.van LentheAb initio ZORA Calculations
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Quantum Systems in Chemistry and Physics, Vol 1: Basic Problems and Model Systems, p. 251-261 Eds. A.Hernández-Laguna, J.Maruani, R.McWeeny, S.Wilson (UK, Kluwer Academic Publishers)2000