Publications Ria Broer

108R. Maurice, R. Broer, N. Guihéry, C. de GraafZero-Field Splitting in Transition Metal Complexes: Ab Initio Calculations, Effective Hamiltonians, Model Hamiltonians, and Crystal-Field Models
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Handbook of Relativistic Quantum Chemistry, W. Liu (ed.), Springer-Verlag Berlin Heidelberg2016
107M. Remko, A. Remková, R. BroerA Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs
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Int. J. Mol. Sci., 17, 3882016
106H.D. de Gier, F. Jahani, R. Broer, J.C. Hummelen, R.W.A. HavenithPromising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues
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J. Chem. Phys. A, 120, 4664-46712016
105H.M. Khan, C. Grauffel, R. Broer, A.D. MacKerell, Jr., R.W.A. Havenith, N. ReuterImproving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ Interactions
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J. Chem. Theory Comput., 12, 5585-55952016
104G.J. Linker, P. Th. van Duijnen, P.H.M. van Loosdrecht, R. BroerThe thermal metal-insulator phase transition in (EDO-TTF)2PF6
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Mol. Phys., http://dx.doi.org/10.1080/00268976.2016.12637652016
103M. Remko, A. Remková, R. BroerTheoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors
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Molecules, 21, 1852016
102A.-M. Pradipto, R. Broer, S. PicozziAb initio modelling of magnetic anisotropy in Sr3NiPtO6
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Phys. Chem. Chem. Phys., in press, DOI:10.1039/C5CP05954B2016
101M. Remko, R. Broer, A. Remková, P. Th. Van DuijnenHow strong are Ca2+-heparin and Zn2+-heparin interactions?
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Chem. Phys. Lett., 621, 12-172015
100G.J. Linker, P. Th. van Duijnen, P.H.M. van Loosdrecht, R. BroerTheoretical study of the ground state of (EDO-TTF)2PF6
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Comp. Theor. Chem., 1069, 105-1112015
99G.-J. Linker, P.H.M. van Loosdrecht, P. Th. van Duijnen, R. BroerPeriodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2PF6
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Phys. Chem. Chem. Phys., 17, 30371-303772015
98H.D. de Gier, R. Broer, R.W.A. HavenithOn the relation between local and charge-transfer exciton binding energies in organic photovoltaic materials
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Proc. of SPIE Vol. 9567, 9567ON-12015
97C. de Graaf, R. BroerTextbook in Theoretical Chemistry and Computational Modelling: Magnetic Interactions in Molecules and Solids
Springer, ISBN: 978-3-319-22950-82015
96M. Remko, R. Broer, A. Remková, P. Th. van DuijnenAcidity and metal (Mg2+, Ca2+, Zn2+) affinity of L-γ-carboxyglutamic acid and its peptide analog
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Chem. Phys. Lett., 614, 214-2192014
95P. Th. van Duijnen, H.D. de Gier, R. Broer, R.W.A. HavenithThe behaviour of charge distributions in dielectric media
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Chem. Phys. Lett., 615, 83-882014
94H.D. de Gier, B.J. Rietberg, R. Broer, R.W.A. HavenithInfluence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers
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Comp. Theor. Chem., 1040-1041, 202-2112014
93A. Rudavskyi, C. Sousa, C. de Graaf, R.W.A. Havenith, R. BroerComputational approach to the study of thermal spin crossover phenomena
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J. Chem. Phys., 140, 1843182014
92H.D. de Gier, R. Broer, R.W.A. HavenithNon-innocent side-chains with dipole moments in organic solar cells improve charge separation
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Phys. Chem. Chem. Phys., 16, 12454-124612014
91D.-C. Sergentu, R. Maurice, R. W. A. Havenith, R. Broer, D. Roca-SanjuánComputational determination of the dominant triplet population mechanism in photoexcited benzophenone
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Phys. Chem. Chem. Phys., 16, 25393-254032014
90A. Caretta, R. Miranti, R.W.A. Havenith, E. Rampi, M.C. Donker, G.R. Blake, M. Monagnese, A.O. Polyakov, R. Broer, T.T.M. Palstra, P.H.M. van LoosdrechtLow-frequency Raman study of the ferroelectric phase transition in a layered CuCl4-based organic-inorganic hybrid
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Phys. Rev. B, 89, 0243012014
89M. Remko, R. Broer, A. RemkovaA comparative study of the molecular structure, lipophilicity, solubility, acidity, absorption and polar surface area of coumarinic anticoagulants and direct thrombin inhibitors
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RSC Adv., 4, 8072-80842014
88J. Fischer, J.A. Lima, P.T.C. Freire, F.E.A. Melo, R.W.A. Havenith, J. Mendes Filho, R. Broer, J. Eckert, H.N. BordalloMolecular flexibility and structural instabilities in crystalline L-methionine
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Biophys. Chem., 180-181, 76-852013
87C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, C.M. MarianUltrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2'-bipyridine)3]2+
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Chem. Eur. J., 19, 17541-175512013
86Milan Remko, Ria Broer, Piet Th. van DuijnenHow acidic are monomeric structural units of heparin?
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Chem. Phys. Lett., 590, 187-1912013
85A. Rudavskyi, R.W.A. Havenith, R. Broer, C. de Graaf, C. SousaExplanation of the site-specific spin crossover in Fe(mtz)6(BF4)2
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Dalton Trans., 42, 14702-147092013
84G. Piccini, R.W.A. Havenith, R. Broer, M. StenerGold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior
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J. Phys. Chem. C, 117, 17196-172042013
83Milan Remko, Piet Th. van Duijnen, Ria BroerStructure and stability of complexes of charged structural units of heparin with arginine and lysine
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RSC Adv., 3, 1789-17962013
82Milan Remko, Piet Th. Van Duijnen, Ria Broer Effect of metal ions (Li+, Na+, K+, Mg2+, and Ca2+) and water on the conformational changes of glycosidic bonds in heparin oligosaccharides
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RSC Adv., 3, 9843-9853 2013
81J.A. Lima Jr., P.T.C. Freire, F.E.A. Melo, J.M. Filho, J. Fischer, R.W.A. Havenith, R. Broer, H.N. BordalloUsing Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid L-methionine
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Vib. Spectrosc., 65, 132-1412013
80Rob Klooster, Ria Broer, Michael FilatovCalculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method
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Chemical Physics, 395, 122-1272012
79J.H. van Lenthe, R. Broer, Z. RashidOn the Efficiency of VBSCF Algorithms, A Comment on "An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory"
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J. Comput. Chem., 33, 911-9132012
78Gerrit-Jan Linker, Piet Th. van Duijnen, Paul H.M. van Loosdrecht, Ria BroerOff-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles
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J. Phys. Chem. A, 116, 7219-72272012
77Remco W.A. Havenith, Hilde D. de Gier, Ria BroerExplorative computational study of the singlet fission process
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Mol. Phys., 110, 2445-24542012
76Abdul-Muizz Pradipto, Remi Maurice, Nathalie Guihéry, Coen de Graaf, and Ria BroerFirst Principles Study of Magnetic Interactions in Cupric Oxide
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Phys Rev B, 85, 0144092012
75Alex Domingo, Antonio Rodríguez-Fortea, Marcel Swart, Coen de Graaf, Ria BroerAb initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
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Phys. Rev. B, 85, 1551432012
74Rémi Maurice, Abdul-Muizz Pradipto, Coen de Graaf, Ria BroerMagnetic interactions in LiCu2O2: Single-chain versus double-chain models
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Phys. Rev. B, 86, 0244112012
73Mauro Del Ben, Remco W. A. Havenith, Ria Broer, and Mauro StenerDensity Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters
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J. Phys. Chem. C, 115, 16782-167962011
72Gerrit-Jan Linker, Paul H.M. van Loosdrecht, Piet van Duijnen, Ria BroerComparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)2PF6 crystal
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Chemical Physics Letters 487, 220-2252010
71R. BroerThe Effects of Relativity in Materials Science: Core Electron Spectra
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in: M. Barysz and Y. Ishikawa (eds.), Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics 10, Ch. 8, Springer (2010) pp. 351-3712010
70R. Maurice, A.M. Pradipto, N. Guihéry, R. Broer, and C. de GraafAntisymmetric magnetic interactions in oxo-bridged Copper (II) Bimetallic Systems
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J. Chem. Theory Comput. 2010, 6, 309231012010
69Milan Remko, Piet Th. Van Duijnen, Ria BroerMolecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans
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Struct. Chem., 21:965-976, DOI 10.1007/s11224-010-9633-72010
68Rubi, D., de Graaf, C., Daumont, C.J.M., Mannix, D., Broer, R. & Noheda, B.Ferromagnetism and increased ionicity in epitaxially grown TbMnO3 films
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Physical Review B 79 (1) art. 014416 2009
67Aymeric Sadoc, Ria Broer, Coen de GraafCASSCF study of the relation between the Fe charge and the Mössbauer isomer shift
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Chemical Physics Letters 454, 196-2002008
66A. Sadoc, C. de Graaf, R. BroerEmbedded Cluster Approach: 3d Perovskite Oxides
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Encyclopedia of Materials: Science and Technology, p. 1 - 62008
65Paul. S. Bagus, R. Broer and Eugene S. IltonAtomic Near-Degeneracy For Photoemission: Generality of 4f Excitations
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J. El. Spctr. Rel. Phen. 165, 46-492008
64Javier Luzon, Miguel Castro, Esther J. M. Vertelman, Regis Y. N. Gengler, Petra J. van Koningsbruggen, Olga Molodtsova, Martin Knupfer, Petra Rudolf, Paul H. M. van Loosdrecht, and Ria BroerPrediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory
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J. Phys. Chem. A, Vol. 112, No. 25, 5742-57482008
63Yunfang Yu, Yongqin Wei, Ria Broer, Rongjian Sa and Kechen WuMononuclear, trinuclear, and hetero-trinuclear supramolecular complexes containing a new tri-sulfonate ligand and cobalt(II)/copper(II)-(1,10-phenanthroline)2 building blocks
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Journal of Solid State Chemistry 181, 539-5512008
62Yongqin Wei, Kechen Wu, Ria Broer, Botao Zhuang, Yunfang YuA Polymeric Cobalt Compound [Co(DCNT)(H2O)]n with Novel Topology: Synthesis, Structure, Luminescence, and Magnetic Property
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Inorg. Chem. Comm. 10 910-9132007
61Yunfang Yu, Yongqin Wei, Ria Broer and Kechen WuSelf-assembly of novel supramolecular silver(I) compound based on mixed ligands bipy/TST3-, H3TST=2,4,6-tris (4-sulfophenylamino)-1,3,5-triazine
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Inorganic Chemistry Communications 10, 1289-12932007
60Aymeric Sadoc and Ria Broer, Coen de GraafThe role of charge transfer configurations in LaMnO3, CaMnO3 and CaFeO3
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J. Chem. Phys. 126, 1347092007
59Aymeric Sadoc, Coen de Graaf, and Ria BroerQuantum chemical study of the nature of the ground state and the pressure-induced spin transition in CaFeO3
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Phys. Rev. B 75, 1651162007
58Daniele Fausti, Tom T. A. Lummen, Cosmina Angelescu, Roberto Macovez, Javier Luzon, Ria Broer, Petra Rudolf, and Paul H.M. van Loosdrecht, Natalia Tristan and Bernd Büchner, Sander van Smaalen, Angela Möller, Gerd Meyer, and Timo TaetzSymmetry disquisition on the TiOX phase diagram
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Phys. Rev. B. 75 2451142007
57Roberto Macovez, Javier Luzon, Joachim Schiessling, Aymeric Sadoc, Lisbeth Kjeldgaard, Sander van Smaalen, Daniele Fausti, Paul H. M. van Loosdrecht, Ria Broer, and Petra RudolfHybridization, superexchange, and competing magnetoelastic interactions in TiOBr
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PHYSICAL REVIEW B 76 (20)2007
56L.Hozoi, A.H. de Vries, R.Broer, C.de Graaf, P.S. BagusNi 3s-hole states in NiO by non-orthogonal configuration interaction
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Chemical Physics 331, 178-1852006
55Paul S. Bagus, Ria Broer and Fulvio ParmigianiAnomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
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Chemical Physics Letters 421, 148-1512006
54Esther J.M. Vertelman, Enrico Maccallini, Dimitris Gournis, Petra Rudolf, Thomas Bakas, Javier Luzon, Ria Broer, Audrius Pugzlys, Tom T. A. Lummen, Paul H.M. van Loosdrecht, Petra J. van KoningsbruggenThe influence of defects on the electron transfer and magnetic properties of RbxMn[Fe(CN)6]y.zH2O
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Chemistry of Materials 18, 1951-19632006
53Ria Broer and Joop van LentheSpecial issue: Dedicated to the memory of Jaap G. Snijders - Preface
International Journal of Quantum Chemistry 106 (12) 24092006
52Ria Broer and Joop van LentheIn memory of Jaap G. Snijders (1951-2003)
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International Journal of Quantum Chemistry, Vol 106, 2410-24112006
51A. Stoyanova, C. Sousa, C. De Graaf, R. BroerHopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites
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International Journal of Quantum Chemistry, Vol 106, 2444-24572006
50C. Adamo, V. Barone, A. Bencini, R. Broer, M. Filatov, N.M. Harrison, F. Illas, J.P. Malrieu and I. de P.R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error"
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J. Chem. Phys. 123, 1641102006
49C. Adamo, V. Barone, A. Bencini, R. Broer and M. Filatov, N. M. Harrison, F. Illas, J. P. Malrieu, I. de P. R. MoreiraComment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]
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J. Chem.Phys., 124 (107101)2006
48Paul. S. Bagus, R. Broer, and Eugene S. IltonA New Near Degeneracy Effect For Photoemission In Transition Metals
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Chem. Phys. Lett. 394 (1-3): 150-1542004
47C.de Graaf , L.Hozoi and R.BroerMagnetic interactions in calcium and sodium ladder vanadates
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J. Chem. Phys. 120 (2), 961-9672004
46C. de Graaf, C. Sousa, R. BroerAb initio study of the charge order and Zener polaron formation in half doped manganites
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Physical Review B 70, 2351042004
45A.H.de Vries, L.Hozoi, R.BroerOn the origin of the chemical shift in X-ray-absorption near-edge spectroscopy at the Mn K edge in manganese oxide compounds
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Int. J. Quant. Chem. 91, 57-612003
44 R.Broer, L.Hozoi, W.C.NieuwpoortNon-Orthogonal Approaches to the Study of Magnetic Interactions.
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Mol. Phys. 101, 233-2402003
43L.Hozoi, C.Presura, C.de Graaf, R.BroerElectronic structure alpha'-NaV2O5: Wave-function-based embedded-cluster calculations
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Phys. Rev. B. 67, 035117, 1-72003
42A.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
41L.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
40L.Hozoi, A.H.de Vries, R.BroerX-ray Spectroscopy at the Mn K-edge in LaMnO3; An Ab-initio study
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Phys. Rev. B 64, 165104, 1-42001
39P.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
38M.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
37C.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
36P.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
35P.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
34R.Broer, W.C.NieuwpoortHole localization and symmetry breaking
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J. Mol. Struct. (THEOCHEM) 458, 19-251999
33C.de Graaf, C.Sousa, R.BroerIonization and excitation energies in CuCl and NiO within different embedding schemes
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J. Mol. Struct. (THEOCHEM) 458, 53-601999
32M.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
31C.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
30C.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
29C.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
28C.de Graaf, F.Illas, R.Broer, W.C.NieuwpoortOn the magnetic coupling in NiO
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J. Chem. Phys. 106, 3287-32911997
27C.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
26C.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
25C.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
24A.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
23G.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
22A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange in La2CuO4
Int. J. Quant. Chem. S29, 241-2431995
21R.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
20R.Broer, P.J.C.Aerts, P.S.Bagus (editors)New Challenges in Computational Quantum Chemistry
Rijksuniversiteit Groningen, Groningen1994
19R.BroerOn the use of corresponding orbitals for the orthogonalization of subspaces
Int. J. Quant. Chem. 45, 587-5901993
18W.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
17R.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
16R.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
15A.B.van Oosten, R.Broer, W.C.NieuwpoortCluster calculations on localized holes in La2CuO4
J. of Less-Common Metals 164-165, 1514-15201990
14R.Broer, G.Aissing, W.C.NieuwpoortTitanium in large silicon clusters
Int. J. Quant. Chem. S22, 297-3081988
13R.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
12R.Broer, W.J.A.MaaskantAb initio study of the singlet-triplet splitting in simple models for dichloro and difluoro - bridged Cu(II) dimers
Chem. Phys. 102, 103-1111986
11R.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
10G.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
9R.Broer, I.P.Batra, P.S.BagusAb initio cluster study of the chemisorption of oxygen on an aluminum (111) surface
Phil. Mag. B 51, 243-2541985
8P.S.Bagus, I.P.Batra, R.Broer, C.W.BauschlicherTheoretical calculation of vibrations of absorbed species
J. El. Spectr. Rel. Phen. 29, 225-2321983
7G.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
6R.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
5R.BroerLocalized orbitals and broken symmetry in molecules. Theory and applications to the chromate ion and para-benzoquinone
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, referent dr.P.Th.van Duijnen1981
4R.Broer, G.de BrouckèreAb initio one-electron property calculations. II. C3H6O, C4H6O and C3H6S
Mol. Phys. 43, 1139-11501981
3P.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
2G.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
1R.Broer, P.Th.van Duijnen, W.C.NieuwpoortAb Initio molecular orbital studies on the active site of papain
Chem. Phys. Lett. 42, 525-5291976