Publications Wim Nieuwpoort

109 R.Broer, L.Hozoi, W.C.NieuwpoortNon-Orthogonal Approaches to the Study of Magnetic Interactions.
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Mol. Phys. 101, 233-2402003
108P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.SangalettiReply to Comment by Taguchi et al. on "Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals"
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Phys. Rev. Lett. 86, 36932001
107P.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
106P.S.Bagus, R.Broer, C.de Graaf, W.C.NieuwpoortThe electronic structure of NiO for Ni 3s-Hole States Including Full Orbital Relaxation and Localization
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J. El. Spectr. Rel. Phen. 98-99, 303-3191999
105R.Broer, W.C.NieuwpoortHole localization and symmetry breaking
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J. Mol. Struct. (THEOCHEM) 458, 19-251999
104W.A.de Jong, L.Visscher, W.C.NieuwpoortOn the bonding and the electric field gradient of the uranyl ion
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J. Mol. Struct. (THEOCHEM) 458, 41-521999
103M.Geleijns, C.de Graaf, R.Broer, W.C.NieuwpoortTheoretical Study of Local Electronic Transitions in the NiO (100) Surface
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Surface Science 421, 106-1151999
102C.de Graaf, W.A.de Jong, R.Broer, W.C.NieuwpoortTheoretical study of the crystal field excitations in CoO
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Chem. Phys. 237, 59-651998
101W.A.de Jong, J.Styszynski, L.Visscher, W.C.NieuwpoortRelativistic and correlation effects on molecular properties. III. The interhalogens ClF, BrF, BrCl, IF, ICl and IBr.
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J. Chem. Phys. 108, 5177-51841998
100C.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
99C.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
98C.de Graaf, F.Illas, R.Broer, W.C.NieuwpoortOn the magnetic coupling in NiO
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J. Chem. Phys. 106, 3287-32911997
97C.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
96W.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
95W.C.NieuwpoortTheo Thole, an unusual man
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J. El. Spectr. Rel. Phen. 86, 9-121997
94C.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
93C.de Graaf, R.Broer, W.C.NieuwpoortElectron correlation effects on the d-d excitations in NiO
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Chem. Phys. 208, 35-431996
92A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange enhancement by orbital relaxation in cuprate compounds
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Chem. Phys. Lett. 257, 207-2121996
91W.A.de Jong, W.C.NieuwpoortRelativity and the Chemistry of UF6: A Molecular Dirac-Hartree-Fock-CI Study
Int. J. Quant. Chem. 58, 203-2161996
90L.Visscher, J.Styszynski, W.C.NieuwpoortRelativistic and correlation effects on molecular properties.II. The hydrogen halides HF, HCl, HBr, HI and HAt
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J. Chem. Phys. 105, 1987-19941996
89G.J.Linker, R.Broer, W.C.NieuwpoortHartree-Fock study on the lower excited states of a Cu+ impurity in NaF using large embedded clusters
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J. El. Spectr. Rel. Phen. 77, 143-1481996
88A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange in La2CuO4
Int. J. Quant. Chem. S29, 241-2431995
87F.Dijkstra, W.A.de Jong, W.C.NieuwpoortElectron Correlation Effects on the f6-Manifold of the Eu3+ Impurity in Ba2GdNbO6
Int. J. Quant. Chem. S29, 609-6131995
86L.Visscher, W.A.de Jong, O.Visser, P.J.C.Aerts, H.Merenga, W.C.NieuwpoortRelativistic Quantum Chemistry. The MOLFDIR Program Package
Methods and Techniques for Computational Chemistry, METECC-5, E. Clementi and G. Corongiu, eds, p. 169-218, STEF, Cagliari1995
85L.Visscher, H.de Raedt, W.C.NieuwpoortA new configuration selection method for configuration interaction calculations
Chem. Phys. Lett. 227, 327-3361994
84L.Visscher, O.Visser, P.J.C.Aerts, H.Merenga, W.C.NieuwpoortRelativistic quantum chemistry: the MOLFDIR program package
Comp. Phys. Commun. 81, 120-1441994
83W.C.NieuwpoortChallenges...
in: "New Challenges in Computational Quantum Chemistry", R. Broer, P. J. C. Aerts and P.S. Bagus (editors) Dept. of Chemical Physics and Materials Science Centre, Univerity of Groningen, The Netherlands1994
82W.A.de Jong, L.Visscher, O.Visser, P.J.C.Aerts, W.C.NieuwpoortMOLFDIR: A Program Package for Molecular Dirac-Fock-CI Calculations
in: "New Challenges in Computational Quantum Chemistry", R. Broer, P.J.C. Aerts and P.S. Bagus (editors) Dept. of Chemical Physics and Materials Science Centre, Univerity of Groningen, The Netherlands1994
81W.C.Nieuwpoort, P.J.C.Aerts, L.VisscherMolecular electronic structure calculations based on the Dirac-Coulomb-(Breit) Hamiltonian
in: Relativistic and Correlation effects in Molecules and Solids, G. Malli ed, NATO ASI Series B, Physics Vol. 318, Plenum Press (New York), p.59-701994
80R.Broer, W.C.Nieuwpoort, J.H.van der WaalsThe lower excited states of a Cu+ impurity in NaF: localized or not?
J. El. Spectr. Rel. Phen. 69, 73-791994
79L.Visscher, W.C.NieuwpoortRelativistic and electron correlation effects on the d-d spectrum of transition metal fluorides
Theor. Chim. Acta 88, 447-4721994
78L.Visscher, T.Saue, W.C.Nieuwpoort, K.Faegri, O.GropenThe electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states
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J. Chem. Phys. 99, 6704-67151993
77W.C.Nieuwpoort, R.BroerCluster Approaches to Solid State Problems: Necessary Complements to Band Structure Considerations
in: "Cluster Models for Surface and Bulk Phenomena", G. Pacchioni et al., eds., Plenum Press, New York, pp. 505-5141992
76R.Broer, A.B.van Oosten, W.C.NieuwpoortNonorthogonal CI Description of Localized Excitations in Ionic Transition Metal Compounds
in: "Quantum Mechanical Cluster Calculations in Solid State Studies", R.W. Grimes, C.R.A. Catlow and A.L. Schluger, eds., World Scientific, Singapore, p. 19 - 301992
75O.Visser, L.Visscher, P.J.C.Aerts, W.C.NieuwpoortMolecular open shell configuration interaction calculations using the Dirac-Coulomb Hamiltonian: The f6-manifold of an embedded EuO49-cluster
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J. Chem. Phys. 96, 2910-29191992
74R.Broer, A.B.van Oosten, W.C.NieuwpoortNonorthogonal CI Description of Localized Excitations in Ionic Transition Metal Compounds
Review of Solid State Science 5, 79-901992
73O.Visser, L.Visscher, P.J.C.Aerts, W.C.NieuwpoortRelativistic all-electron molecular hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4
Theor. Chim. Acta 81, 405-4161992
72L.Visscher, P.J.C.Aerts, O.Visser, W.C.NieuwpoortKinetic balance in contracted basis sets for relativistic calculations
Int. J. Quant. Chem. S25, 131-1391991
71A.B.van Oosten, R.Broer, W.C.NieuwpoortCluster calculations on localized holes in La2CuO4
J. of Less-Common Metals 164-165, 1514-15201990
70R.Broer, G.Aissing, W.C.NieuwpoortTitanium in large silicon clusters
Int. J. Quant. Chem. S22, 297-3081988
69G.J.M.Janssen, W.C.NieuwpoortOn the ab-initio calculation of d-d spectra in transition metal compounds: the importance of relaxed charge transfer states
Int. J. Quant. Chem. S22, 679-6961988
68G.J.M.Janssen, W.C.NieuwpoortBand gap in NiO: a cluster study
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Phys. Rev. B 38, 3449-34581988
67R.Broer, W.C.NieuwpoortBroken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2- anion
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Theor. Chim. Acta 73, 405-4181988
66O.Visser, P.J.C.Aerts, D.Hegarty, W.C.NieuwpoortThe use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions
Chem. Phys. Lett. 134, 34-381987
65P.J.C.Aerts, W.C.NieuwpoortOn the optimization of Gaussian basis sets for Hartree-Fock-Dirac calculations
Chem. Phys. Lett. 125, 831986
64R.Broer, G.Aissing, W.C.Nieuwpoort, L.F.FeinerHartree-Fock cluster study of interstitial transition metals in silicon
Int. J. Quant. Chem. 29, 1059-10661986
63P.J.C.Aerts, W.C.NieuwpoortOn the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation. II. Application to many-electron atomic and molecular systems
Int. J. Quant. Chem. S19, 267-2771986
62G.Aissing, R.Broer, W.C.Nieuwpoort, L.F.FeinerInterstitial 3d transition metal impurities in silicon: An ab initio cluster study
Mat. Sci. Forum 10-12, 711-7161986
61P.J.C.Aerts, W.C.NieuwpoortOn the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation.I. Application to one-electron atomic systems
Chem. Phys. Lett. 113, 165-1721985
60W.C.NieuwpoortScience, Simulation and Supercomputers
in: Supercomputers in theoretical and experimental science, J.T. Vreese and P. van Camp (Eds.), Plenum Publ. Corp. New York-London, p. 31985
59G.J.M.Janssen, W.C.NieuwpoortHole localisation in ionized and bound excitation states of monovalent copper halides
Phil. Mag. B 51, 127-1351985
58G.J.M.Janssen, W.C.NieuwpoortLocalized versus delocalized treatments of excitations in cuprous halides. Ab initio calculations on CuCl and CuBr clusters
Solid State Ionic 16, 29-321985
57P.J.C.Aerts, W.C.NieuwpoortHartree-Fock-Dirac Calculations on closed shell atoms and molecules using GTO expansions
in: Proc. Computational Methods in Chemistry, Max-Planck-Institute Physik and Astrophysik, W.P. Kramer (ed.), Garching, p. 131984
56G.J.M.Janssen, W.C.NieuwpoortHole localization in Ionized and Bound Excitation States of Ordered Solids
in: Proc. Computational Methods in Chemistry, Max-Planck-Institute Physik and Astrophysik, W.P. Kramer (ed.), Garching, p. 1121984
55G.de Brouckère, W.C.Nieuwpoort, R.Broer, G.BerthierAb initio one-electron properties calculations.III. Pentacyclic molecules: cyclopentadiene, pyrrolidine, THF, thiophene, and dihydrothiophene
Mol. Phys. 45, 649-6611982
54R.Broer, W.C.NieuwpoortBroken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]2- anion. I. Introductory considerations and calculations on oxygen 1s hole states
Chem. Phys. 54, 291-3031981
53W.C.NieuwpoortRekenen in de Chemie
Chemisch Magazine, 3991981
52T.Graafland, W.C.Nieuwpoort, J.B.F.N.EngbertsSteric effects in Intramolecular Carboxyl Catalyzed Hydrolysis of Sulfonamides. Ab initio quantum chemical studies of the penta coordinated sulfur intermediate
J. Am. Chem. Soc. 103, 4490-44941981
51H.Teeninga, W.C.Nieuwpoort, J.B.F.N.EngbertsAb initio MO calculations on sulfonyl and carbonyl substituted aminyl radicals
Z. Naturforsch. B 36, 279-2811981
50P.Th.van Duijnen, B.T.Thole, R.Broer, W.C.NieuwpoortActive site a-helix in papain and the stability of the ion pair RS-...ImH+
Int. J. Quant. Chem. 17, 651-6711980
49H.U.van Piggelen, W.C.Nieuwpoort, G.A.van der VeldeGaussian basis sets for the rare earths
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J. Chem. Phys. 72, 3727-37301980
48G.de Brouckère, R.Broer, W.C.Nieuwpoort, G.BerthierAb initio one-electron property calculations.I. Molecules carbonyl fluoride, sulfuryl fluoride, and thionyl fluoride
Mol. Phys. 41, 729-7451980
47W.J.Broer, W.D.Weringa, W.C.NieuwpoortRearrangements and fragmentations of [C2H5S]+ ions
Org. Mass. Spectrometry 14, 543-5491979
46D.M.Silver, W.C.NieuwpoortUniversal Atomic Basis Sets
Chem. Phys. Lett. 57, 421-4221978
45J.D.Zeinstra, W.C.NieuwpoortCharge distribution and chemical bonding in mixed-ring sandwich compounds: ab initio calculations on some neutral and charged cyclopentadienylcycloheptatrienyl metal compounds
Inorg. Chim. Acta 30, 103-1171978
44D.M.Silver, S.Wilson, W.C.NieuwpoortUniversal Basis Sets and Transferability of Integrals
Int. J. Quant. Chem. 14, 635-6391978
43T.J.M.Smit, W.C.Nieuwpoort, C.HaasThe electronic structure of CuCl: an ab initio Hartree-Fock SCF-MO study of the CuCl43- cluster
J. Phys. Chem. Solids 39, 1095-10981978
42W.C.Nieuwpoort, D.Post, P.Th.van DuijnenCalibration constant for 57Fe Mössbauer isomer shifts derived from ab initio selfconsistent-field calculations on octahedral FeF6 and Fe(CN)6clusters
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Phys. Rev. B 17, 91-981978
41W.C.NieuwpoortCalculations on Electronic States of Transition Metal and Rare Earth Compounds
Proc. Fourth Seminar on Computational Methods in Quantum Chemistry, Örenas, p. 2511978
40T.J.Smit, C.Haas, W.C.NieuwpoortAb initio calculation of the charge distribution and the ligand field splitting in the tetrahedral halo complexes CuCl42- and NiCl42-
Theor. Chim. Acta 43, 277-2861977
39P.R.Boudewijn, W.C.Nieuwpoort, P.J.ZandstraElectronic transitions and magnetic circular dichroism of the naphtalene mononegative ion
Chem. Phys. Lett. 37, 123-1261976
38R.Broer, P.Th.van Duijnen, W.C.NieuwpoortAb Initio molecular orbital studies on the active site of papain
Chem. Phys. Lett. 42, 525-5291976
37W.C.NieuwpoortThe ionic model and the origin of ligand fields
in: "Crystal Structure and Chemical Bonding in Inorganic Chemistry", C.J.M. Rooymans and A. Rabenau, eds., North Holland, p. 197-2041975
36E.L.Mehler, G.A.van der Velde, W.C.NieuwpoortOrbital Correlation Effects.II. Potential curve and ionization potential of boron hydride
Int. J. Quant. Chem. S9, 245-2541975
35H.T.Jonkman, G.A.van der Velde, W.C.NieuwpoortAb Initio SCF-MO calculations of ionization energies and charge distributions of TCNQ and its mono- and divalent anions
Chem. Phys. Lett. 25, 62-651974
34W.C.NieuwpoortMeer weten of beter weten: de rol van de computer in de kwantumchemie
Chemisch Weekblad 70, V121974
33H.T.Jonkman, G.A.van der Velde, W.C.NieuwpoortLocalized vs. Delocalized Descriptions of the n-p* Excitations in p-Benzoquinone
Quantum Chemistry, The State of the Art, Proc. SRC Atlas Symp. 4, 2431974
32G.A.van der Velde, W.C.NieuwpoortElectron Correlation in BH and H4
Quantum Chemistry, The State of the Art, Proc. SRC Atlas Symp. 4, 871974
31H.T.Jonkman, W.C.NieuwpoortStructure and Charge Distribution of the (CH)62+ Dication
Tetrahedron Lett. 19, 1671-16741973
30H.Wijnberg, W.C.Nieuwpoort, H.T.JonkmanFlexible Aromatic Rings
Tetrahedron Lett. 46, 4623-46281973
29G.A.van der Velde, W.C.NieuwpoortGeneralised Bethe-Goldstone Calculations on molecules
Chem. Phys. Lett. 13, 409-4121972
28A.J.H.Wachters, W.C.NieuwpoortAb Initio Calculations on KNiF3: Ligand-Field Effects
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Phys. Rev. B 5, 4291-43011972
27A.J.H.Wachters, W.C.NieuwpoortCrystal Field Splitting and Magnetic Interactions in KNiF3
Selected Topics in Molecular Physics, E. Clementi Ed., Verlag Chemie, Weinheim, p. 1351972
26D.Kracht, W.C.NieuwpoortOn a relation proposed by Linderberg for the resonance integral in semi-empirical theories
Chem. Phys. Lett. 9, 48-501971
25W.C.NieuwpoortComputers in de Theoretische Chemie
Chemisch Weekblad 67, C51971
24A.J.H.Wachters, W.C.NieuwpoortCrystal Field Splitting and Born Repulsion in KNiF3
Int. J. Quant. Chem. S5, 391-3961971
23W.C.Nieuwpoort, R.BleekrodeIntensity alterations in C2 "Swan" emission spectra
J. Chem. Phys. 51, 2051-20551969
22W.C.NieuwpoortAb Initio Investigations into Ligand Field Theory, Model Calculations on the TiF2+ ion
Proc. First Seminar on Computational Methods in Quantum Chemistry, Strassbourg1969
21G.A.van der Velde, W.C.NieuwpoortSelf Consistent Pair Calculations on the H2O molecule
Proc. First Seminar on Computational Methods in Quantum Chemistry, Strassbourg,1969
20D.A.Wiersma, W.C.NieuwpoortElectron Spin Resonance of Photochromic b-tetrachloro-a- ketonaphthalene[2,3,4,4-tetrachloro-1(4H)-naphthalenone]
Chem. Phys. Lett. 2, 637-6391968
19W.C.Nieuwpoort, G.BlasseCalculation of cohesion energies using the ionic model
J. Inorg. Nucl. Chem. 30, 1635-16371968
18G.Blasse, A.Bril, W.C.NieuwpoortEuropium(III) ion fluorescence in several mixed metal oxides
Proc. Int. Conf. Lumin., Meeting Date 1966, Volume 2, 1646-50. Editor(s): Szigeti, G.. Publisher: Akad. Kiado, Budapest, Hungary1968
17A.Bril, W.C.Nieuwpoort, W.L.Wanmaker, G.Blasse, C.D.J.C.de LaatTransfer of energy in europium-activated phosphors
Proc. Int. Conf. Lumin., Meeting Date 1966, Volume 2, 1689-1693. Editor(s): Szigeti, G.. Publisher: Akad. Kiado, Budapest, Hungary1968
16W.C.Nieuwpoort, G.BlasseModel for ionogenic bonds
Chemisch Weekblad 63, 497-5011967
15W.C.Nieuwpoort, G.Blasse, A.BrilSome aspects of the Eu3+ fluorescence in metal oxide host lattices
Opt. Properties Ions Cryst., Conf., Baltimore, Volume Date 1966 161-1681967
14G.Blasse, A.Bril, W.C.NieuwpoortOn the Eu3+ Fluorescence in Mixed Metal Oxides
J. Phys. Chem. Solids 27, 15871966
13G.Blasse, A.Bril, W.C.NieuwpoortThe Eu3+ Fluorescence in several Mixed metal Oxides
Proc. Int. Conf. on Luminescence, Budapest, p. 16461966
12A.Bril, W.C.Nieuwpoort, W.L.Wanmaker, G.A.Blasse, C.D.J.C.de LaatOn the Transfer of Energy in Europium Activated Phosphors
Proc. Int. Conf. on Luminescence, Budapest, p. 16891966
11W.C.Nieuwpoort, G.A.Wesselink, E.H.A.M.van der WeeThermochromic and Solvochromic Behaviour of Cobalt(II) Cloride Solution in Various Solvents
Rec. Trav. Chim. 85, 3971966
10W.C.Nieuwpoort, G.BlasseLinear Crystal Field Terms and the 5D0-7F0 Transition of the Eu3+ Ion
Solid State Commun. 4, 2271966
9R.Bleekrode, W.C.NieuwpoortFlame Laser: Model and some Preliminary Experimental Results
Appl. Optics Suppl. 2, 1791965
8W.C.NieuwpoortCharge Distribution and Chemical Bonding in the Metal Carbonyls Ni(CO)4, Co(CO)4-, Fe(CO)42-: A Non-Empirical approach
Dissertation Universiteit van Amsterdam, promotores prof.dr.H.Gerding, prof.dr.J.Colpa1965
7W.C.Nieuwpoort, R.BleekrodeChemical Lasers I
J. Appl. Math. and Phys. 16, 1011965
6R.Bleekrode, W.C.NieuwpoortChemical Lasers II
J. Appl. Math. and Phys. 16, 1071965
5R.Bleekrode, W.C.NieuwpoortAbsorption and Emission Meausurements of C2 and CH Electronic bands in Low Pressure Oxyacetylene Flames
J. Chem. Phys. 43, 36801965
4W.C.NieuwpoortCharge Distribution and Chemical Bonding in the Metal Carbonyls Ni(CO)4, Co(CO)4-, Fe(CO)42-: A Non-Empirical approach
Philips Res. Repts. 20, Suppl. 61965
3R.Bleekrode, W.C.NieuwpoortOn the Feasibility Flame Lasers
Phys. Lett. 12, 2041964
2J.W.Richardson, R.R.Powell, W.C.NieuwpoortApproximate Radial Functions for First-Row Transition-Metal Atoms and Ions.
II. Inner Shell 4p and 4d Atomic Orbital

J. Chem. Phys. 38, 7961963
1J.W.Richardson, W.C.Nieuwpoort, R.R.Powell, W.F.EdgellApproximate Radial Functions for First-Row Transition-Metal Atoms and Ions.
I. Inner Shell 3d and 4s Atomic Orbital

J. Chem. Phys. 36, 10571962