Publications 1997

21C.A.Biesheuvel, D.H.A.ter Steege, J.Bulthuis, M.H.M.Janssen, J.G.Snijders, S.StolteHigh-resolution bolometric spectroscopy of NO2 in the region of 13352 cm-1
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Chem. Phys. Lett. 269, 515-5221997
20C.de Graaf, R.Broer, W.C.NieuwpoortComparison of the superexchange interaction in NiO and in a NiO [100] surface
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Chem. Phys. Lett. 271, 372-3761997
19C.de Graaf, R.Broer, W.C.Nieuwpoort, P.S.BagusOn the role of relaxed charge transfer excitations: Ni-3s hole states in NiO
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Chem. Phys. Lett. 272, 341-3461997
18O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsDirect approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential
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Int. J. Quant. Chem. 61, 231-2431997
17M.Barysz, A.J.Sadlej, J.G.SnijdersNonsingular Two/One-Component Relativistic Hamiltonians Accurate Through Arbitrary High Order in a2
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Int. J. Quant. Chem. 65, 225-2391997
16C.de Graaf, F.Illas, R.Broer, W.C.NieuwpoortOn the magnetic coupling in NiO
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J. Chem. Phys. 106, 3287-32911997
15V.P.Osinga, S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsDensity functional results for isitropic and anisotropic multipole polarizabilities and C6, C7 and C8 Van der Waals dispersion coefficients for molecules
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J. Chem. Phys. 106, 5091-51011997
14C.Sousa, W.A.de Jong, R.Broer, W.C.NieuwpoortTheoretical Characterization of the Low-lying Excited States of the CuCl Molecule
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J. Chem. Phys. 106, 7162-71691997
13W.A.de Jong, L.Visscher, W.C.NieuwpoortRelativistic and correlated calculations on the ground, excited, and ionizedstates of iodine
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J. Chem. Phys. 107, 90461997
12J.M.Dyke, D.Haggerston, A.E.Wright, E.van Lenthe, J.G.SnijdersA Study of the transition metal tetrafluorides (TiF4, ZrF4, HfF4) using high temperature ultraviolet photoelectron spectroscopy
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J. El. Spectr. Rel. Phen. 85, 23-331997
11P.Th.van DuijnenTheo Thole as a Ph.D. "student"
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J. El. Spectr. Rel. Phen. 86, 17-211997
10A.H.de Vries, P.Th.van Duijnen, R.W.J.Zijlstra, M.SwartThole's interacting polarizability model in computational chemistry practice
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J. El. Spectr. Rel. Phen. 86, 49-561997
9W.C.NieuwpoortTheo Thole, an unusual man
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J. El. Spectr. Rel. Phen. 86, 9-121997
8M.Y.Nguyen, G.Raspoet, L.G.Vanquickenborne, P.Th.van DuijnenHow many water molecules are involved in the neutral hydration of carbon oxide?
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J. Phys. Chem. A 101, 7379-73881997
7R.W.J.Zijlstra, P.Th.van Duijnen, B.L.Feringa, T.Steffen, K.Duppen, D.A.WiersmaExcited state dynamics of tetraphenylethene: ultrafast Stoke shift, isomerization and charge separation
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J. Phys. Chem. A 101, 9828-98361997
6C.Sousa, W.A.de Jong, R.Broer, W.C.NieuwpoortCharge Transfer and Relativistic Effects in the Low-lying Electronic States of CuCl, CuBr and CuI
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Mol. Phys. 92, 677-6861997
5R.Duchateau, T.Tuinstra, E.A.C.Brusee, A.Meetsma, P.Th.van Duijnen, J.H.TeubenAlternatives for Cyclopentadienyl Ligands in Organometallic Chemistry: Bis(N,O-Bis(tert-Butyl)Alkoxydiethylsilylamido) Yttrium compounds
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Organometallics 16, 3511-35221997
4P.H.T.Philipsen, E.van Lenthe, J.G.Snijders, E.J.BaerendsRelativistic calculations on the adsorption of CO on the (111) surfaces of NI, Pd, and Pt within the zeroth order regular approximation
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Phys. Rev. B 56, 13556-135621997
3F.Illas, I.de P.R.Moreira, C.de Graaf, O.Castell, J.CasanovasAbsence of collective effects in Heisenberg systems with localized magnetic moments
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Phys. Rev. B 56, 5069-50721997
2S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsTime-dependent Density Functional results for the Dynamic Hyperpolarizability of C60
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Phys. Rev. Lett. 78, 3097-31001997
1M.J.de Groot, G.J.Bijloo, F.A.A.van Acker, C.Fonseca Guerra, J.G.Snijders, N.P.E.VermeulenExtension of a predictive substrate model for human cytochrome P450 2D6
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Xenobiotica 27, 357-3681997