Publications

Sousa, C., Sánchez-Mansilla, A., Broer, R., Straatsma, T. P., & de Graaf, C. (2023). A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds. Journal of Physical Chemistry A, 127(47), 9944–9958. https://doi.org/10.1021/acs.jpca.3c04975

López, X., Sánchez-Mansilla, A., Sousa, C., Straatsma, T. P., Broer, R., & de Graaf, C. (2023). Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes. Journal of Physical Chemistry A, 127(50), 10717-10731. https://doi.org/10.1021/acs.jpca.3c05998

Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., & Broer, R. (2023). The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation, 19(20), 6933-6991. https://doi.org/10.1021/acs.jctc.3c00182

Straatsma, T. P., Broer, R., Sánchez-Mansilla, A., Sousa, C., & De Graaf, C. (2022). GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions. Journal of Chemical Theory and Computation, 18(6), 3549-3565. https://doi.org/10.1021/acs.jctc.2c00266

Balint-Kurti, G. G., Broer, R., Budzelaar, P. H. M., van Dam, H. J. J., Dijkstra, F., Eshuis, H., Groenenboom, G. C., Guest, M. F., Havenith, R. W. A., Meijer, A. J. H. M., van Mourik, T., & Rashid, Z. (2022). Memorial Viewpoint for Joop van Lenthe. The journal of physical chemistry. A, 126(41), 7415-7417. https://doi.org/10.1021/acs.jpca.2c06949

Sánchez-Mansilla, A., Sousa, C., Kathir, R. K., Broer, R., Straatsma, T. P., & de Graaf, C. (2022). On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments. Physical Chemistry Chemical Physics, 24(19), 11931-11944. https://doi.org/10.1039/d2cp00772j

Sami, S., Alessandri, R., Jeff, J. B., Grünewald, F., De Vries, A. H., Marrink, S. J., Broer, R., & Havenith, R. W. A. (2022). Strategies for Enhancing the Dielectric Constant of Organic Materials. Journal of Physical Chemistry C, 126(45), 19462-19469. Article 2c05682. https://doi.org/10.1021/acs.jpcc.2c05682

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

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), Article 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), 17783-17789. 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), Article 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 π-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

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), Article 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

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.

Francese, T., Ribas-Arino, J., Novoa, J. J., Havenith, R. W. A., Broer, R., De Graaf, C., & Deumal, M. (2018). The magnetic fingerprint of dithiazolyl-based molecule magnets. Physical Chemistry Chemical Physics, 20(31), 20406-20416. https://doi.org/10.1039/c8cp03173h

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

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

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

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

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

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), Article 388. https://doi.org/10.3390/ijms17030388

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), Article 185. https://doi.org/10.3390/molecules21020185

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

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

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

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

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), Article 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. Article 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

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

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

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

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

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. Article 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, Article 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. Article 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. Article 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

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

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

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), Article 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), Article 014416. https://doi.org/10.1103/PhysRevB.79.014416

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

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), Article 205111. https://doi.org/10.1103/PhysRevB.76.205111

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), Article 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), Article 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), Article 245114. https://doi.org/10.1103/PhysRevB.75.245114

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), Article 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), 2410-2411. 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

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), Article 235104. https://doi.org/10.1103/PhysRevB.70.235104

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., 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

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

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), Article 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), Article 076407. https://doi.org/10.1103/physrevlett.89.076407

Bagus, P. S., Broer-Braam, H. B., de Jong, W. A., Nieuwpoort, W. C., Parmigiani, F., & Sangaletti, L. (2001). Reply Comment on "Atomic many-body effects for the p-shell photoelectron spectra of transition metals". Physical Review Letters, 86(16), 3693. https://doi.org/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, 64(16), Article 165104. https://doi.org/10.1103/PhysRevB.64.165104