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OnderzoekZernike (ZIAM)THCHEBroer Group

Publications

2018

Sami, S., Haase, P. A. B., Alessandri, R., Broer, R., & Havenith, R. W. A. (2018). Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study. The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory, 122(15), 3919-3926. DOI: 10.1021/acs.jpca.8b01348

2017

Wibowo, M., Broer, R., & Havenith, R. W. A. (2017). A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission. Computational and Theoretical Chemistry, 1116, 190-194. DOI: 10.1016/j.comptc.2017.03.013

2016

Khan, H. M., Grauffel, C., Broer, R., MacKerell, A. D., Havenith, R. W. A., & Reuter, N. (2016). Improving the Force Field Description of Tyrosine-Choline Cation-pi Interactions: QM Investigation of Phenol-N(Me)(4)(+) Interactions. Journal of Chemical Theory and Computation, 12(11), 5585-5595. DOI: 10.1021/acs.jctc.6b00654
de Gier, H. D., Jahani , F., Broer, R., Hummelen, J. C., & Havenith, R. W. A. (2016). Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues. The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory, 120(27), 4664-4671. DOI: 10.1021/acs.jpca.5b09279
Remko, M., Remkova, A., & Broer, R. (2016). A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs. International Journal of Molecular Sciences, 17(3), [388]. DOI: 10.3390/ijms17030388
Pradipto, A. -M., Broer, R., & Picozzi, S. (2016). Ab initio modelling of magnetic anisotropy in Sr3NiPtO6. PPCP : Physical Chemistry Chemical Physics, 18(5), 4078-4085. DOI: 10.1039/c5cp05954b
Remko, M., Remkova, A., & Broer, R. (2016). Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors. Molecules, 21(2), [185]. DOI: 10.3390/molecules21020185

2015

Linker, G-J., van Duijnen , P. T., van Loosdrecht , P. H. M., & Broer, R. (2015). Theoretical study of the ground state of (EDO-TTF)(2)PF6. Computational and Theoretical Chemistry, 1069, 105-111. DOI: 10.1016/j.comptc.2015.07.009
Remko, M., Broer, R., Remkova, A., & van Duijnen , P. T. (2015). How strong are Ca2+-heparin and Zn2+-heparin interactions? Chemical Physics Letters, 621, 12-17. DOI: 10.1016/j.cplett.2014.12.018
de Gier, H. D., Braam, H., & Havenith, R. (2015). On the relation between local and charge-transfer exciton bindingenergies in organic photovoltaic materials. Proceedings of SPIE, 9567, [9567ON]. DOI: 10.1117/12.2187872
Linker, G-J., Loosdrecht , van, P. H. M., van Duijnen , P. T., & Broer, R. (2015). Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6. PPCP : Physical Chemistry Chemical Physics, 17(45), 30371-30377. DOI: 10.1039/c5cp05187h

2014

van Duijnen, P., de Gier, H. D., Broer, R., & Havenith, R. W. A. (2014). The behaviour of charge distributions in dielectric media. Chemical Physics Letters, 615, 83-88. DOI: 10.1016/j.cplett.2014.10.003
Remko, M., Broer, R., Remkova, A., & van Duijnen , P. T. (2014). Acidity and metal (Mg2+, Ca2+, Zn2+) affinity of L-gamma-carboxyglutamic acid and its peptide analog. Chemical Physics Letters, 614, 214-219. DOI: 10.1016/j.cplett.2014.09.042
de Gier, H. D., Rietberg, B. J., Broer, R., & Havenith, R. W. A. (2014). Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers. Computational and Theoretical Chemistry, 1040, 202-211. DOI: 10.1016/j.comptc.2014.03.002
Rudavskyi, A., Sousa, C., de Graaf, C., Havenith, R. W. A., & Broer-Braam, H. (2014). Computational approach to the study of thermal spin crossover phenomena. Journal of Chemical Physics, 140(18), [184318]. DOI: 10.1063/1.4875695
Rudavskyi, A., Broer, R., Etinski, M., de Graaf, C., Havenith, R. N. A., Marian, C. M., ... Tatchen, J. (2014). Analysis of the spin crossover mechanism in Fe(II) complexes. Abstracts of Papers of the American Chemical Society, 247.
Baltrusaitis, J., Patterson, E., Graaf, de, C., & Broer, R. (2014). H2S as reactive hydrogen source. Abstracts of Papers of the American Chemical Society, 247.
Caretta, A., Miranti, R., Havenith, R. W. A., Rampi, E., Donker, M. C., Blake, G. R., ... van Loosdrecht , P. (2014). Low-frequency Raman study of the ferroelectric phase transition in a layered CuCl4-based organic-inorganic hybrid. Physical Review B, 89(2), 024301-1-024301-9. [024301]. DOI: 10.1103/PhysRevB.89.024301
Sergentu, D-C., Maurice, R., Havenith, R. W. A., Broer, R., & Roca-Sanjuan, D. (2014). Computational determination of the dominant triplet population mechanism in photoexcited benzophenone. PPCP : Physical Chemistry Chemical Physics, 16(46), 25393-25403. DOI: 10.1039/c4cp03277b
de Gier, H. D., Broer, R., & Havenith, R. W. A. (2014). Non-innocent side-chains with dipole moments in organic solar cells improve charge separation. PPCP : Physical Chemistry Chemical Physics, 16(24), 12454-12461. DOI: 10.1039/c4cp01070a
Remko, M., Broer, R., & Remkova, A. (2014). A comparative study of the molecular structure, lipophilicity, solubility, acidity, absorption and polar surface area of coumarinic anticoagulants and direct thrombin inhibitors. RSC Advances, 4(16), 8072-8084. DOI: 10.1039/c3ra42347f

2013

Remko, M., Broer, R., & Van Duijnen, P. T. (2013). How acidic are monomeric structural units of heparin? Chemical Physics Letters, 590, 187-191. DOI: 10.1016/j.cplett.2013.10.062
Sousa, C., de Graaf, C., Rudavskyi, A., Broer, R., Tatchen, J., Etinski, M., & Marian, C. M. (2013). Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2 '-bipyridine)(3)](2+). Chemistry, 19(51), 17541-17551. DOI: 10.1002/chem.201302992
Baltrusaitis, J., de Graaf, C., Broer, R., & Patterson, E. V. (2013). H2S-Mediated Thermal and Photochemical Methane Activation. Chemphyschem, 14(17), 3960-3970. DOI: 10.1002/cphc.201300828
Piccini, G., Havenith, R. W. A., Broer, R., & Stener, M. (2013). Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior. Journal of Physical Chemistry C, 117(33), 17196-17204. DOI: 10.1021/jp405769e
Lima, J. A., Freire, P. T. C., Melo, F. E. A., Mendes Filho, J., Fischer, J., Havenith, R. W. A., ... Lima Jr., J. A. (2013). Using Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid L-methionine. Vibrational Spectroscopy, 65(2), 132-141. DOI: 10.1016/j.vibspec.2012.12.004
Remko, M., van Duijnen, P. T., & Broer, R. (2013). Structure and stability of complexes of charged structural units of heparin with arginine and lysine. RSC Advances, 3(6), 1789-1796. DOI: 10.1039/c2ra22062h
Remko, M., van Duijnen, P. T., & Broer, R. (2013). Effect of metal ions (Li+, Na+, K+, Mg2+ and Ca2+) and water on the conformational changes of glycosidic bonds in heparin oligosaccharides. RSC Advances, 3(25), 9843-9853. DOI: 10.1039/c3ra40566d
Fischer, J., Lima, J. A., Freire, P. T. C., Melo, F. E. A., Havenith, R. W. A., Mendes Filho, J., ... Bordallo, H. N. (2013). Molecular flexibility and structural instabilities in crystalline L-methionine. Biophysical Chemistry, 180, 76-85. DOI: 10.1016/j.bpc.2013.06.011
Rudavskyi, A., Havenith, R. W. A., Broer, R., de Graaf, C., & Sousa, C. (2013). Explanation of the site-specific spin crossover in Fe(mtz)(6)(BF4)(2). Dalton Transactions, 42(41), 14702-14709. DOI: 10.1039/c3dt52027g

2012

Broer, R. (2012). Core level spectra with the use of the normalized elimination of the small component method. Abstracts of Papers of the American Chemical Society, 244, [27].
Maurice, R., Pradipto, A-M., de Graaf, C., & Broer, R. (2012). Magnetic interactions in LiCu2O2: Single-chain versus double-chain models. Physical Review. B: Condensed Matter and Materials Physics, 86(2), 024411-1-024411-5. [024411]. DOI: 10.1103/PhysRevB.86.024411
Linker, G-J., van Duijnen, P. T., van Loosdrecht, P. H. M., & Broer-Braam, H. (2012). Off-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles. The Journal of Physical Chemistry A, 116(26), 7219-7227. DOI: 10.1021/jp303967s
Domingo, A., Rodriguez-Fortea, A., Swart, M., de Graaf, C., & Broer-Braam, H. (2012). Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field. Physical Review. B: Condensed Matter and Materials Physics, 85(15), 155143-1-155143-15. [155143]. DOI: 10.1103/PhysRevB.85.155143
van Lenthe, J. H., Broer-Braam, H. B., & Rashid, Z. (2012). On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory". Journal of Computational Chemistry, 33(8), 911-913. DOI: 10.1002/jcc.22924
Klooster, R., Broer, R., & Filatov, M. (2012). Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method. Chemical Physics, 395(1), 122-127. DOI: 10.1016/j.chemphys.2011.05.009
Pradipto, A-M., Maurice, R., Guihery, N., de Graaf, C., & Broer, R. (2012). First-principles study of magnetic interactions in cupric oxide. Physical Review. B: Condensed Matter and Materials Physics, 85(1), 014409-1-014409-7. [014409]. DOI: 10.1103/PhysRevB.85.014409
Havenith, R. W. A., de Gier, H. D., & Broer, R. (2012). Explorative computational study of the singlet fission process. Molecular Physics, 110(19-20), 2445-2454. DOI: 10.1080/00268976.2012.695810

2011

Remko, M., Fitz, D., Broer, R., & Rode, B. M. (2011). Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms. Journal of Molecular Modeling, 17(12), 3117-3128. DOI: 10.1007/s00894-011-1000-0
Del Ben, M., Havenith, R. W. A., Broer, R., & Stener, M. (2011). Density Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters. Journal of Physical Chemistry C, 115(34), 16782-16796. DOI: 10.1021/jp203686a

2010

Remko, M., Van Duijnen, P. T., & Broer, R. (2010). Molecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans. Structural Chemistry, 21(5), 965-976. DOI: 10.1007/s11224-010-9633-7
Maurice, R., Pradipto, A. M., Guihery, N., Broer, R., & de Graaf, C. (2010). Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems. Journal of Chemical Theory and Computation, 6(10), 3092-3101. DOI: 10.1021/ct100329n
Linker, G-J., van Loosdrecht, P. H. M., van Duijnen, P., & Broer, R. (2010). Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)(2)PF6 crystal. Chemical Physics Letters, 487(4-6), 220-225. DOI: 10.1016/j.cplett.2010.01.026
Broer, R. (2010). The Effects of Relativity in Materials Science: Core Electron Spectra. In M. Barysz, & Y. Ishikawa (Eds.), Relativistic Methods for Chemists (10 ed., pp. 351-371). (Challenges and Advances in Computational Chemistry and Physics; No. 10).

2009

Rubi, D., de Graaf, C., Daumont, C. J. M., Mannix, D., Broer, R., & Noheda, B. (2009). Erratum: Ferromagnetism and increased ionicity in epitaxially grown TbMnO3 films [Phys. Rev. B 79, 014416 (2009)]. Physical Review. B: Condensed Matter and Materials Physics, 79(10), [109901]. DOI: 10.1103/PhysRevB.79.109901
Rubi, D., de Graaf, C., Daumont, C. J. M., Mannix, D., Broer, R., & Noheda, B. (2009). Ferromagnetism and increased ionicity in epitaxially grown TbMnO3 films. Physical Review. B: Condensed Matter and Materials Physics, 79(1), [014416]. DOI: 10.1103/PhysRevB.79.014416

2008

Bagus, P. S., Broer, R., & Ilton, E. S. (2008). Atomic near-degeneracy for photoemission: Generality of 4f excitations. Journal of Electron Spectroscopy and Related Phenomena, 165(1-3), 46-49. DOI: 10.1016/j.elspec.2008.07.008
Luzon, J., Castro, M., Vertelman, E. J. M., Gengler, R. Y. N., van Koningsbruggen , P. J., Molodtsova, O., ... Broer, R. (2008). Prediction of the equilibrium structures and photomagnetic properties of the Prussian blue analogue RbMn[Fe(CN)(6)] by density functional theory. The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory, 112(25), 5742-5748. DOI: 10.1021/jp800210j
Sadoc, A., Broer, R., & de Graaf, C. (2008). CASSCF study of the relation between the Fe charge and the Mossbauer isomer shift. Chemical Physics Letters, 454(4-6), 196-200. DOI: 10.1016/j.cplett.2008.02.034
Yu, Y., Wei, Y., Broer, R., Sa, R., & Wu, K. (2008). Mononuclear, trinuclear, and hetero-trinuclear supramolecular complexes containing a new tri-sulfonate ligand and cobalt(II)/copper(II)-(1, 10-phenanthroline)(2) building blocks. Journal of Solid State Chemistry, 181(3), 539-551. DOI: 10.1016/j.jssc.2007.12.028

2007

Macovez, R., Luzon, J., Schiessling, J., Sadoc, A., Kjeldgaard, L., van Smaalen, S., ... Rudolf, P. (2007). Hybridization, superexchange, and competing magnetoelastic interactions in TiOBr. Physical Review. B: Condensed Matter and Materials Physics, 76(20), [205111]. DOI: 10.1103/PhysRevB.76.205111
Yu, Y., Wei, Y., Broer, R., & Wu, K. (2007). Self-assembly of novel supramolecular silver(I) compound based on mixed ligands bipy/TST3- H3TST=2,4,6-tris (4-sulfophenylamino)-1,3,5-triazine. Inorganic Chemistry Communications, 10(11), 1289-1293. DOI: 10.1016/j.inoche.2007.07.024
Wei, Y., Wu, K., Broer, R., Zhuang, B., & Yu, Y. (2007). A polymeric cobalt compound [Co(DCNT)(H2O)](n) with novel topology: Synthesis, structure, luminescence, and magnetic property. Inorganic Chemistry Communications, 10(8), 910-913. DOI: 10.1016/j.inoche.2007.04.023
Fausti, D., Lummen, T. T. A., Angelescu, C., Macovez, R., Luzon, J., Broer, R., ... Büchner, B. (2007). Symmetry disquisition on the TiOX phase diagram (X=Br,Cl). Physical Review. B: Condensed Matter and Materials Physics, 75(24), [245114]. DOI: 10.1103/PhysRevB.75.245114
Sadoc, A., Broer, R., & de Graaf, C. (2007). Role of charge transfer configurations in LaMnO3, CaMnO3, and CaFeO3. Journal of Chemical Physics, 126(13), [134709]. DOI: 10.1063/1.2715552
Sadoc, A., de Graaf, C., & Broer, R. (2007). Quantum chemical study of the nature of the ground state and the pressure-induced spin transition in CaFeO3. Physical Review. B: Condensed Matter and Materials Physics, 75(16), [165116]. DOI: 10.1103/PhysRevB.75.165116
Stoyanova, A., de Graaf, C., & Broer, R. (2007). Many-electron bands in transition metal compounds. In T. E. Simos, & G. Maroulis (Eds.), COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B (pp. 163-166). (AIP CONFERENCE PROCEEDINGS; Vol. 2). MELVILLE: AMER INST PHYSICS.

2006

Hozoi, L., de Vries, A. H., Broer, R., de Graaf, C., & Bagus, P. S. (2006). Ni 3s-hole states in NiO by non-orthogonal configuration interaction. Chemical Physics, 331(1), 178-185. DOI: 10.1016/j.chemphys.2006.10.015
Broer-Braam, H. B., & van Lenthe, J. (2006). In memory of Jaap G. Snijders (1951-2003). International Journal of Quantum Chemistry, 106(12), 2410-2421. DOI: 10.1002/qua.21037
Stoyanova, A., Sousa, C., De Graaf, C., & Broer, R. (2006). Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites. International Journal of Quantum Chemistry, 106(12), 2444-2457. DOI: 10.1002/qua.21040
Broer, R., & van Lenthe, J. (Eds.) (2006). Special issue: Dedicated to the memory of Jaap G. Snijders - Preface. International Journal of Quantum Chemistry, 106(12), 2409. DOI: 10.1002/qua.21091
Vertelman, E. J. M., Maccallini, E., Gournis, D., Rudolf, P., Bakas, T., Luzon, J., ... van Koningsbruggen, P. (2006). The Influence of Defects on the Electron-Transfer and Magnetic Properties of RbxMn[Fe(CN)6]y·zH2O. Chemistry of Materials, 18(7), 1951-1963. DOI: 10.1021/cm052521x
Bagus, P. S., Broer, R., & Parmigiani, F. (2006). Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar. Chemical Physics Letters, 421(1-3), 148-151. DOI: 10.1016/j.cplett.2006.01.075
Adamo, C., Barone, V., Bencini, A., Broer-Braam, H. B., Filatov, M., Harrison, N. M., ... Moreira, I. D. R. (2006). Comment 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]. Journal of Chemical Physics, 124(10), [107101]. DOI: 10.1063/1.2178791
Broer-Braam, H. B., & van Lenthe, J. (2006). Special issue: Dedicated to the memory of Jaap G. Snijders - Preface. International Journal of Quantum Chemistry, 106(12), 2409 - 2409.

2004

de Graaf, C., Sousa, C., & Broer, R. (2004). Ab initio study of the charge order and Zener polaron formation in half-doped manganites. Physical Review B, 70(23), [235104]. DOI: 10.1103/PhysRevB.70.235104
de Graaf, C., Hozoi, L., & Broer-Braam, H. (2004). Magnetic interactions in calcium and sodium ladder vanadates. Journal of Chemical Physics, 120(2), 961 - 967. DOI: 10.1063/1.1630956
Bagus, P. S., Broer, R., & Ilton, E. S. (2004). A new near degeneracy effect for photoemission in transition metals. Chemical Physics Letters, 394(1-3), 150-154. DOI: 10.1016/j.cplett.2004.06.120

2003

de Vries, A. H., Hozoi, L., & Broer, R. (2003). Origin of the chemical shift in X-ray absorption near-edge spectroscopy at the Mn K-Edge in manganese oxide compounds. International Journal of Quantum Chemistry, 91(1), 57-61. DOI: 10.1002/qua.10370
Broer-Braam, H. B., Hozoi, L., & Nieuwpoort, W. C. (2003). Non-orthogonal approaches to the study of magnetic interactions. Molecular Physics, 101(1-2), 233-240. DOI: 10.1080/0026897021000035205

2002

Hozoi, L., de Vries, A. H., van Oosten, A. B., Broer-Braam, H. B., Cabrero, J., & Graaf, de, C. (2002). Theoretical characterization of the ground and optically excited states of alpha '-NaV2O5. Physical Review Letters, 89(7), [076407]. DOI: 10.1103/physrevlett.89.076407
de Vries, A. H., Hozoi, L., Broer, R., & Bagus, P. S. (2002). Importance of interatomic hole screening in core-level spectroscopy of transition metal oxides: Mn 3s hole states in MnO. Physical Review B, 66(3), [035108]. DOI: 10.1103/PhysRevB.66.035108

2001

Bagus, P. S., Broer-Braam, H. B., de Jong, W. A., Nieuwpoort, W. C., Parmigiani, F., & Sangaletti, L. (2001). Comment on "Atomic many-body effects for the p-shell photoelectron spectra of transition metals" - Reply. Physical Review Letters, 86(16), 3693 - 3693. DOI: 10.1103/PhysRevLett.86.3693
Hozoi, L., de Vries, A. H., & Broer-Braam, H. B. (2001). X-ray spectroscopy at the MnK edge in LaMnO3: An ab initio study. Physical Review B, 6416(16), [165104]. DOI: 10.1103/PhysRevB.64.165104
Hozoi, L., Vries, A. H. D., & Broer, R. (2001). X-ray spectroscopy at the Mn K edge in LaMnO3: An ab initio study. Physical Review B, 64(16). DOI: 10.1103/PhysRevB.64.165104

2000

Bagus, P. S., Broer, R., de Jong, W. A., Nieuwpoort, W. C., Parmigiani, F., & Sangaletti, L. (2000). Atomic many-body effects for the p-shell photoelectron spectra of transition metals. Physical Review Letters, 84(10), 2259 - 2262. DOI: 10.1103/PhysRevLett.84.2259
Graaf, de, C., & Broer, R. (2000). Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods. Physical Review B, 62(1), 702-709. DOI: 10.1103/PhysRevB.62.702
Pernpointner, M., Visscher, L., Jong, W. A. D., & Broer, R. (2000). Parallelization of Four-Component Calculations. I. Integral Generation, SCF, and Four-Index Transformation in the Dirac–Fock Package MOLFDIR. Journal of Computational Chemistry, 21(13), 1176-1186. DOI: 10.1002/1096-987X(200010)21:13<1176::AID-JCC6>3.0.CO;2-E

1999

Broer, R., & Nieuwpoort, W. C. (1999). Hole localization and symmetry breaking. Journal of Electron Spectroscopy and Related Phenomena, 458(1-2), 19-25.
Graaf, C. D., Sousa, C., & Broer, R. (1999). Ionization and excitation energies in CuCl and NiO within different embedding schemes. Journal of molecular structure-Theochem, 458(1-2), 53 - 60. DOI: 10.1016/s0166-1280(98)00348-0
Geleijns, M., de Graaf, C., Broer-Braam, H. B., & Nieuwpoort, W. C. (1999). Theoretical Study of Local Electronic Transitions in the NiO (100) Surface. Surface Science, 421(1), 106-115. DOI: 10.1016/s0039-6028(98)00835-8
Bagus, P. S., Broer, R., Graaf, C. D., & Nieuwpoort, W. C. (1999). The electronic structure of NiO for Ni 3s-hole states including full orbital relaxation and localization. Journal of Electron Spectroscopy and Related Phenomena, 98-99(1), 303 - 319. DOI: 10.1016/S0368-2048(98)00295-3

1998

Graaf, C. D., de Jong, W. A., Broer, R., & Nieuwpoort, W. C. (1998). Theoretical study of the crystal field excitations in CoO. Chemical Physics, 237(1-2), 59-65. DOI: 10.1016/S0301-0104(98)00241-9

1997

Sousa, C., de Jong, W. A., Broer, R., & Nieuwpoort, W. C. (1997). Charge transfer and relativistic effects in the low-lying electronic states of CuCl, CuBr and CuI. Molecular Physics, 92(4), 677-686. DOI: 10.1080/002689797169952
Graaf, de, C., Broer-Braam, H. B., Nieuwpoort, W. C., & Bagus, P. S. (1997). On the role of relaxed charge-transfer excitations: Ni 3s hole states in NiO. Chemical Physics Letters, 272(5-6), 341-346. DOI: 10.1016/S0009-2614(97)00508-3
de Graaf, C., Broer, R., & Nieuwpoort, W. C. (1997). Comparison of the superexchange interaction in NiO and in a NiO[100] surface. Chemical Physics Letters, 271(4-6), 372-376. DOI: 10.1016/S0009-2614(97)00457-0
Sousa, C., de Jong, W. A., Broer-Braam, H., & Nieuwpoort, W. C. (1997). Theoretical characterization of the low-lying excited states of the CuCl molecule. Journal of Chemical Physics, 106(17), 7162-7169. DOI: 10.1063/1.473161
deGraaf, C., Illas, F., Broer, R., & Nieuwpoort, W. C. (1997). On the magnetic coupling in NiO. Journal of Chemical Physics, 106(8), 3287-3291. DOI: 10.1063/1.473065

1996

van Oosten, A. B., Broer, R., & Nieuwpoort, W. C. (1996). Heisenberg exchange enhancement by orbital relaxation in cuprate compounds. Chemical Physics Letters, 257(1-2), 207 - 212. DOI: 10.1016/0009-2614(96)00498-8
de Graaf, C., Broer, R., & Nieuwpoort, W. C. (1996). Electron correlation effects on the d-d excitations in NiO. Chemical Physics, 208(1), 35 - 43. DOI: 10.1016/0301-0104(96)00083-3
Linker, G. J., Broer, R., & Nieuwpoort, W. C. (1996). Hartree-Fock study on the lower excited states of a Cu+ impurity in NaF using large embedded clusters. Journal of Electron Spectroscopy and Related Phenomena, 77(2), 143-148. DOI: 10.1016/0368-2048(95)02525-1

1995

van Oosten, A. B., Broer, R., & NIEUWPOORT, W. C. (1995). Heisenberg exchange in La2CuO4. International Journal of Quantum Chemistry, 56, 241 - 243. DOI: 10.1002/qua.560560826

1994

Broer, R., Nieuwpoort, W. C., & VANDERWAALS, J. H. (1994). The lower excited states of a Cu+ impurity in NaF: localized or not? Journal of Electron Spectroscopy and Related Phenomena, 69(1), 73-79. DOI: 10.1016/S0368-2048(14)80010-8

1993

Broer, R. (1993). On the use of corresponding orbitals for the construction of mutually orthogonal orbital sets. International Journal of Quantum Chemistry, 45(6), 587-590. DOI: 10.1002/qua.560450609

1990

van Oosten, A. B., Broer, R., Thole, B. T., & Nieuwpoort, W. C. (1990). Cluster Calculations on Localized Holes in La2CuO4. Journal of the Less Common Metals, 164(6), 1514-1520. DOI: 10.1016/0022-5088(90)90575-5

1988

Broer, R., & Nieuwpoort, W. C. (1988). Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2− anion. Theoretica Chimica Acta, 73(5-6), 405-418. DOI: 10.1007/BF00527744
Broer, R., Aissing, G., & Nieuwpoort, W. C. (1988). Titanium in large silicon clusters. International Journal of Quantum Chemistry, 34, 297-308. DOI: 10.1002/qua.560340834

1986

Broer, R., Aissing, G., Nieuwpoort, W. C., & Feiner, L. F. (1986). Hartree-Fock Cluster Study of Interstitial Transition Metals in Silicon. International Journal of Quantum Chemistry, 29(5), 1059-1066. DOI: 10.1002/qua.560290505
Broer, R., & Maaskant, W. J. A. (1986). Ab initio study of the singlet—triplet splitting in simple models for dichloro- and difluoro-bridged Cu(II) dimers. Chemical Physics, 102(1-2), 103-111. DOI: 10.1016/0301-0104(86)85121-7

1985

Broer, R., Batra, I. P., & Bagus, P. S. (1985). Ab initio cluster study of the chemisorption of oxygen on an aluminium (111) surface. Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties, 51(2), 243-254. DOI: 10.1080/13642818508240567

1983

Bagus, P. S., BATRA, I. P., BAUSCHLICHER, C. W., & Broer, R. (1983). Theoretical Calculation of Vibrations of Adsorbed Species. Journal of Electron Spectroscopy and Related Phenomena, 29(1), 225-232. DOI: 10.1016/0368-2048(83)80066-8

1982

Brouckère, G. D., Nieuwpoort, W. C., Broer, R., & Berthier, G. (1982). Ab initio one-electron property calculations III. Pentacyclic molecules: III. Pentacyclic molecules: C5H6, C4H5N, C4H4O, C4H4S, C4H6S. Molecular Physics, 45(3), 649-661. DOI: 10.1080/00268978200100501

1981

Broer, R., & Nieuwpoort, W. C. (1981). Broken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]− anion. I. Introductory considerations and calculations on oxygen 1s hole states. Chemical Physics, 54(3), 291-303. DOI: 10.1016/0301-0104(81)85107-5
Brouckère, G. D., & Broer, R. (1981). Ab initio one-electron property calculations II: Molecules C3H6O, C4H6O and C3H6S. Molecular Physics, 43(5), 1139-1150. DOI: 10.1080/00268978100101921
Broer-Braam, H. B. (1981). Localized orbitals and broken symmetry in molecules: theory and applications to the chromate ion and para-benzoQuinone s.n.

1980

Duijnen, P. T. V., Thole, B. T., Broer, R., & Nieuwpoort, W. C. (1980). Active-Site α-Helix in Papain and the Stability of the Ion Pair RS- · · · ImH+. Ab initio Molecular Orbital Study. International Journal of Quantum Chemistry, 17(4), 651-671. DOI: 10.1002/qua.560170407
Brouckère, G. D., Broer, R., Nieuwpoort, W. C., & Berthier, G. (1980). Ab initio one-electron property calculations: I Molecules COF2, SO2F2, SOF2. Molecular Physics, 41(4), 729-745. DOI: 10.1080/00268978000103111

1976

Broer, R., Duijnen, P. T. V., & Nieuwpoort, W. C. (1976). Ab Initio Molecular Orbital Studies on the Active Site of Papain. Chemical Physics Letters, 42(3), 525-529. DOI: 10.1016/0009-2614(76)80668-9
Last modified:13 October 2015 3.52 p.m.