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Research Zernike (ZIAM) Theoretical Chemistry Broer Group

Publications

2021

Sami, S., Menger, M. F. S. J., Faraji, S., Broer, R., & Havenith, R. W. A. (2021). Q-Force: Quantum Mechanically Augmented Molecular Force Fields. Journal of Chemical Theory and Computation, 17(8), 4946–4960. https://doi.org/10.1021/acs.jctc.1c00195

2020

Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. A., Kathir, R. K., Wibowo, M., & de Graaf, C. (2020). GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. The Journal of Chemical Physics, 152(6), [064111]. https://doi.org/10.1063/1.5141358
Sami, S., Alessandri, R., Broer, R., & Havenith, R. W. A. (2020). How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence. ACS Applied Materials & Interfaces, 12(15), 17795-17801. https://doi.org/10.1021/acsami.0c01417
Izquierdo, M. A., Tarantelli, F., Broer, R., Bistoni, G., Belpassi, L., & Havenith, R. W. A. (2020). Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes. European Journal of Inorganic Chemistry, 2020(13), 1177-1183. https://doi.org/10.1002/ejic.201901115
Luo, L., Straatsma, T. P., Suarez, L. E. A., Broer, R., Bykov, D., D'Azevedo, E. F., Faraji, S. S., Gottiparthi, K. C., de Graaf, C., Harris, J. A., Havenith, R. W. A., Jensen, H. J. A., Joubert, W., Kathir, R. K., Larkin, J., Li, Y. W., Lyakh, D., Messer, O. E. B., Norman, M. R., ... Wibowo, M. (2020). Pre-exascale accelerated application development: The ORNL Summit experience. Ibm journal of research and development, 64(3-4), [8960361]. https://doi.org/10.1147/JRD.2020.2965881
Kathir, R. K., de Graaf, C., Broer, R., & Havenith, R. W. A. (2020). Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction. Journal of Chemical Theory and Computation, 16(5), 2941-2951. https://doi.org/10.1021/acs.jctc.9b01144
Francese, T., Vela, S., Deumal, M., Mota, F., Novoa, J. J., Camellone, M. F., Fabris, S., Havenith, R. W. A., Broer, R., & Ribas-Arino, J. (2020). Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials. Journal of Materials Chemistry C, 8(16), 5437-5448. https://doi.org/10.1039/d0tc00634c
Linker, G-J., van Duijnen, P. T., & Broer, R. (2020). Understanding Trends in Molecular Bond Angles. Journal of Physical Chemistry A, 124(7), 1306-1311. https://doi.org/10.1021/acs.jpca.9b10248

2019

Francese, T., Mota, F., Deumal, M., Novoa, J. J., Havenith, R. W. A., Broer, R., & Ribas-Arino, J. (2019). Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material. Crystal Growth & Design, 19(4), 2329-2339. https://doi.org/10.1021/acs.cgd.9b00030
Zaykov, A., Felkel, P., Buchanan, E. A., Jovanovic, M., Havenith, R. W. A., Kathir, R. K., Broer, R., Havlas, Z., & Michl, J. (2019). Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model. Journal of the American Chemical Society, 141(44), 17729-17743. https://doi.org/10.1021/jacs.9b08173
Ryerson, J. L., Zaykov, A., Aguilar Suarez, L. E., Havenith, R. W. A., Stepp, B. R., Dron, P. I., Kaleta, J., Akdag, A., Teat, S. J., Magnera, T. F., Miller, J. R., Havlas, Z., Broer, R., Faraji, S., Michl, J., & Johnson, J. C. (2019). Structure and photophysics of indigoids for singlet fission: Cibalackrot. The Journal of Chemical Physics, 151(18), [184903]. https://doi.org/10.1063/1.5121863
Izquierdo, M. A., Broer, R., & Havenith, R. W. A. (2019). Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer: Fullerene-Based Bulk Heterojunction Solar Cells. Journal of Physical Chemistry A, 123(6), 1233-1242. https://doi.org/10.1021/acs.jpca.8b12292

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. https://doi.org/10.1021/acs.jpca.8b01348
Straatsma, T. P., Broer, R., Faraji, S., & Havenith, R. W. A. (2018). GronOR Nonorthogonal Configuration Interaction Calculations at Exascale. Annual Reports in Computational Chemistry, 14, 77-91. https://doi.org/10.1016/bs.arcc.2018.06.003
Buchanan, E., Zaykov, A., Jovanovic, M., Havlas, Z., Havenith, R., Broer, R., & Michl, J. (2018). Singlet fission, exciton energies, and biexciton binding energies in the six-dimensional space of molecular dimer packing. Abstracts of Papers of the American Chemical Society, 256.

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. https://doi.org/10.1016/j.comptc.2017.03.013
Nieuwpoort, W., & Broer, R. (2017). Developments in computer architecture and the birth and growth of computational chemistry. In T. P. Straatsma, K. B. Antypas, & T. J. Williams (Eds.), Exascale Scientific Applications: Scalability and Performance Portability (1 ed., pp. 145-149). CRC Press. https://doi.org/10.1201/b21930
Remko, M., Broer, R., Remkova, A., & Van Duijnen, P. T. (2017). Structure and stability of complexes of agmatine with some functional receptor residues of proteins. Chemical Physics Letters, 673, 44-49. https://doi.org/10.1016/j.cplett.2017.02.006
Linker, G-J., van Duijnen, P. T., van Loosdrecht, P. H. M., & Broer, R. (2017). The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6. Molecular Physics, 115(17-18), 2180-2184. https://doi.org/10.1080/00268976.2016.1263765
Sousa, C., de Graaf, C., Rudavskyi, A., & Broer, R. (2017). Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)(6)](2+) and [Fe(phen)(3)](2+). Journal of Physical Chemistry A, 121(51), 9720-9727. https://doi.org/10.1021/acs.jpca.7b10687

2016

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]. https://doi.org/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. https://doi.org/10.1039/c5cp05954b
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. https://doi.org/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. https://doi.org/10.1021/acs.jpca.5b09279
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]. https://doi.org/10.3390/molecules21020185

2015

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. https://doi.org/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. In Proceedings Volume 9567, Organic Photovoltaics XVI; 95670N (2015 (Vol. 95670N). (Proceedings of SPIE). SPIE. https://doi.org/10.1117/12.2187872
Linker, G-J., van Loosdrecht , 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. https://doi.org/10.1039/c5cp05187h
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. https://doi.org/10.1016/j.comptc.2015.07.009

2014

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. https://doi.org/10.1039/c3ra42347f
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. https://doi.org/10.1016/j.cplett.2014.09.042
Rudavskyi, A., Broer, R., Etinski, M., de Graaf, C., Havenith, R. N. A., Marian, C. M., Sousa, C., & Tatchen, J. (2014). Analysis of the spin crossover mechanism in Fe(II) complexes. Abstracts of Papers of the American Chemical Society, 247.
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]. https://doi.org/10.1063/1.4875695
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. https://doi.org/10.1039/c4cp03277b
Baltrusaitis, J., Patterson, E., Graaf, de, C., & Broer, R. (2014). H2S as reactive hydrogen source. Abstracts of Papers of the American Chemical Society, 247.
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, 1040-1041, 202-211. https://doi.org/10.1016/j.comptc.2014.03.002
Caretta, A., Miranti, R., Havenith, R. W. A., Rampi, E., Donker, M. C., Blake, G. R., Montagnese, M., Polyakov, A. O., Broer, R., Palstra, T. T. M., & 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]. https://doi.org/10.1103/PhysRevB.89.024301
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. https://doi.org/10.1039/c4cp01070a
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. https://doi.org/10.1016/j.cplett.2014.10.003

2013

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. https://doi.org/10.1039/c3ra40566d
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. https://doi.org/10.1039/c3dt52027g
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. https://doi.org/10.1021/jp405769e
Remko, M., Broer, R., & Van Duijnen, P. T. (2013). How acidic are monomeric structural units of heparin? Chemical Physics Letters, 590, 187-191. https://doi.org/10.1016/j.cplett.2013.10.062
Baltrusaitis, J., de Graaf, C., Broer, R., & Patterson, E. V. (2013). H2S-Mediated Thermal and Photochemical Methane Activation. Chemphyschem, 14(17), 3960-3970. https://doi.org/10.1002/cphc.201300828
Fischer, J., Lima, J. A., Freire, P. T. C., Melo, F. E. A., Havenith, R. W. A., Mendes Filho, J., Broer, R., Eckert, J., & Bordallo, H. N. (2013). Molecular flexibility and structural instabilities in crystalline L-methionine. Biophysical Chemistry, 180, 76-85. https://doi.org/10.1016/j.bpc.2013.06.011
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. https://doi.org/10.1039/c2ra22062h
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. https://doi.org/10.1002/chem.201302992
Lima, J. A., Freire, P. T. C., Melo, F. E. A., Mendes Filho, J., Fischer, J., Havenith, R. W. A., Broer, R., Bordallo, H. N., & 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. https://doi.org/10.1016/j.vibspec.2012.12.004

2012

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]. https://doi.org/10.1103/PhysRevB.85.155143
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. https://doi.org/10.1016/j.chemphys.2011.05.009
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].
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. https://doi.org/10.1080/00268976.2012.695810
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]. https://doi.org/10.1103/PhysRevB.85.014409
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]. https://doi.org/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. https://doi.org/10.1021/jp303967s
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. https://doi.org/10.1002/jcc.22924

2011

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. https://doi.org/10.1021/jp203686a
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. https://doi.org/10.1007/s00894-011-1000-0

2010

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. https://doi.org/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. https://doi.org/10.1016/j.cplett.2010.01.026
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. https://doi.org/10.1007/s11224-010-9633-7
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). Springer. https://doi.org/10.1007/978-1-4020-9975-5_8

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]. https://doi.org/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]. https://doi.org/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. https://doi.org/10.1016/j.elspec.2008.07.008
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. https://doi.org/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. https://doi.org/10.1016/j.jssc.2007.12.028
Luzon, J., Castro, M., Vertelman, E. J. M., Gengler, R. Y. N., van Koningsbruggen , P. J., Molodtsova, O., Knupfer, M., Rudolf, P., Loosdrecht, P. H. M. V., & 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. https://doi.org/10.1021/jp800210j

2007

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. https://doi.org/10.1016/j.inoche.2007.04.023
Macovez, R., Luzon, J., Schiessling, J., Sadoc, A., Kjeldgaard, L., van Smaalen, S., Fausti, D., van Loosdrecht, P. H. M., Broer, R., & Rudolf, P. (2007). Hybridization, superexchange, and competing magnetoelastic interactions in TiOBr. Physical Review. B: Condensed Matter and Materials Physics, 76(20), [205111]. https://doi.org/10.1103/PhysRevB.76.205111
Stoyanova, A., de Graaf, C., & Broer, R. (2007). Many-electron bands in transition metal compounds. In TE. Simos, & G. Maroulis (Eds.), COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B (pp. 163-166). (AIP CONFERENCE PROCEEDINGS; Vol. 2). AMER INST PHYSICS.
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]. https://doi.org/10.1103/PhysRevB.75.165116
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]. https://doi.org/10.1063/1.2715552
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. https://doi.org/10.1016/j.inoche.2007.07.024
Fausti, D., Lummen, T. T. A., Angelescu, C., Macovez, R., Luzon, J., Broer, R., Rudolf, P., van Loosdrecht, P. H. M., Tristan, N., Buechner, B., van Smaalen, S., Moeller, A., Meyer, G., Taetz, T., & Büchner, B. (2007). Symmetry disquisition on the TiOX phase diagram (X=Br,Cl). Physical Review. B: Condensed Matter and Materials Physics, 75(24), [245114]. https://doi.org/10.1103/PhysRevB.75.245114

2006

Bagus, PS., 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. https://doi.org/10.1016/j.cplett.2006.01.075
Adamo, C., Barone, V., Bencini, A., Broer-Braam, H. B., Filatov, M., Harrison, N. M., Illas, F., Malrieu, J. P., & 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]. https://doi.org/10.1063/1.2178791
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. https://doi.org/10.1002/qua.21040
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. https://doi.org/10.1002/qua.21037
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. https://doi.org/10.1016/j.chemphys.2006.10.015
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. https://doi.org/10.1002/qua.21091
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.
Vertelman, E. J. M., Maccallini, E., Gournis, D., Rudolf, P., Bakas, T., Luzon, J., Broer-Braam, H., Pugzlys, A., Lummen, T. T. A., van Loosdrecht, P. H. M., & 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. https://doi.org/10.1021/cm052521x

2004

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. https://doi.org/10.1016/j.cplett.2004.06.120
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]. https://doi.org/10.1103/PhysRevB.70.235104
de Graaf, C., Hozoi, L., & Broer, R. (2004). Magnetic interactions in calcium and sodium ladder vanadates. Journal of Chemical Physics, 120(2), 961 - 967. https://doi.org/10.1063/1.1630956

2003

Broer-Braam, H. B., Hozoi, L., & Nieuwpoort, WC. (2003). Non-orthogonal approaches to the study of magnetic interactions. Molecular Physics, 101(1-2), 233-240. https://doi.org/10.1080/0026897021000035205
de Vries, AH., 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. https://doi.org/10.1002/qua.10370

2002

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]. https://doi.org/10.1103/PhysRevB.66.035108
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]. https://doi.org/10.1103/physrevlett.89.076407

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. https://doi.org/10.1103/PhysRevLett.86.3693
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). https://doi.org/10.1103/PhysRevB.64.165104
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]. https://doi.org/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. https://doi.org/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. https://doi.org/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. https://doi.org/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. https://doi.org/10.1016/s0166-1280(98)00348-0
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. https://doi.org/10.1016/S0368-2048(98)00295-3
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. https://doi.org/10.1016/s0039-6028(98)00835-8
Last modified:13 October 2015 3.52 p.m.