RB Google Scholar pageORCIDFeel free to contact me if you need a reprint.2025(70) Unravelling Catalytic Divergence in Mo- and Fe-only Nitrogenases: The Role of the Heterometal-site and Protein Environment from QM/MM InsightsJ. P. Joyce, R. Bjornsson*, S. DeBeer*, J. Am. Chem. Soc. 2025, accepted.(69) Merging cyclopentadienone tuning and CO to isonitrile substitution to develop photo-activated iron cyclopentadienone catalystsC. Gounon, G. Quintil, J. Pecaut, M. Clémancey, R. Bjornsson, A. Quintard and A. Kochem, Dalton Trans. 2025, accepted, DOI: 10.1039/D5DT01184A
(68) Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density FunctionalsB. O. Birgisson, M. Gaynska, H. Myneni, E. O. Jonsson, R. Bjornsson, H. Jonsson, J. Phys. Chem. Lett. 2025, 16, 5844–5854.(68) Investigating the Molybdenum Nitrogenase mechanistic cycle using spectroelectrochemistryK. Sengupta, J. P. Joyce, L. Decamps, L. Kang, R. Bjornsson, O. Rüdiger, S. DeBeer, J. Am. Chem. Soc., 2025, 147, 2099-2114.2024(67) The Diradicaloid Electronic Structure of Dialumenes: a Benchmark Study at the Full-CI LimitK. M. Byrne, R. Bjornsson*, T. Kraemer*, Phys. Chem. Chem. Phys. 2024, 26, 30018-30034.(66) CO to isonitrile substitution in iron cyclopentadienone complexes: a new class of active iron catalysts for borrowing hydrogen strategies G. Quintil, L. Diebold, G. Fadel, J. Pécaut, C. Philouze, M. Clémancey, G. Blondin, R. Bjornsson, A. Quintard, A. Kochem, ACS Catalysis, 2024, 14, 7795–7805.(65) Mechanistic Aspects of Rhodium Catalyzed Isoprene Hydroformylation: a Computational StudyK. Köhnke, R. Bjornsson, W. Leitner, A. J. Vorholt, Organometallics, 2024, 43, 4, 481–494.2023(64) The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?Y. Pang, R. Bjornsson*, Phys. Chem. Chem. Phys. 2023, 25, 21020-21036.(63) Comprehensive Structural, Infrared Spectroscopic and Kinetic Investigations of the Roles of the active-site Arginine in Bidirectional Hydrogen Activation by the [NiFe]-hydrogenase ‘Hyd-2’ from Escherichia coli
R. M. Evans, S. E. Beaton, P. Rodriguez-Macia, Y. Pang, K. Wong, L. Kertess, W. K. Myers, R. Bjornsson, P. A Ash, K. A. Vincent, S. B. Carr and F. A. Armstrong, Chem. Sci. 2023, 14, 8531-8551.(62) Light-Driven Hydrogen Evolution Reaction Catalyzed by a Molybdenum-Copper Artificial HydrogenaseR. Labidi, B. Faivre, P. Carpentier, G. Veronesi, A. Sole-Daura, R. Bjornsson, C. Leger, P. Gotico, Y. Li, M. Atta, M. Fontecave,J. Am. Chem. Soc. 2023, 145, 13640-13649.(61) Understanding the electronic structure basis for N2 binding to FeMoco: a systematic quantum mechanics / molecular mechanics investigation Y. Pang, R. Bjornsson*, Inorg. Chem. 2023, 62, 5357-5375.(60) Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenasesM. A. Martini, K. Bikbaev, Y. Pang, C. Lorent, C. Wiemann, N. Breuer, I. Zebger, S. DeBeer, I. Span, R. Bjornsson, J. A. Birrell and P. Rodríguez-Maciá, Chem. Sci. 2023, 14, 2826-2838.(59) Structural Correlations of Nitrogenase Active Sites using Nuclear Resonance Vibrational Spectroscopy and QM/MM CalculationsC. Van Stappen, B. Benediktsson, A. Rana, A. Chumakov, D. Bessas, Y. Yoda, L. Decamps*, R. Bjornsson* and S. DeBeer*, Faraday Discussions, 2023, 243, 253-269.(58) Ionization energies of metallocenes: A coupled cluster study of cobaltoceneH. M. Adalsteinsson, R. Bjornsson*, Phys. Chem. Chem. Phys. 2023, 25, 4570-4587.2022(57) Analysis of the geometric and electronic structure of spin-coupled iron-sulfur dimers with broken-symmetry DFT: implications for FeMocoB. Benediktsson, R. Bjornsson*, J. Chem. Theory Comput. 2022, 18, 1437-1457.2021
(56) Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: A Detailed Quantum Mechanics/Molecular Mechanics Investigation
N. B. Spiller, R. Bjornsson*, S. DeBeer*, F. Neese*, Inorg. Chem. 2021, 60, 18031-18047.(55) The E2 state of FeMoco: hydride formation vs. Fe reduction and a mechanism for H2 evolution
A. Th. Thorhallsson, R. Bjornsson*, Chem. Eur. J. 2021, 27, 16788-16800.(54) Synthesis, Characterization, and Reaction Studies of Pd(II) Tripeptide Complexes
L. J. Monger, D. Rzazinkov, R. Bjornsson and S. G. Suman, Molecules, 2021, 26, 5167.
(53) Nudged elastic band method for molecular reactions using energy-weighted springs combined with eigenvector followingV. Ásgeirsson, B. Birgisson, R. Bjornsson, U. Becker, F. Neese, C: Riplinger, H. Jónsson, J. Chem. Theory Comput. 2021, 17, 4929–4945.(52) Localized and Delocalized States of a Diamine Cation: Resolution of a ControversyM. Galynska, V. Ásgeirsson, H. Jónsson*, R. Bjornsson*, J. Phys. Chem. Lett. 2021, 12, 1250-1255.(51) Relative cross sections and appearance energies in electron impact ionization and dissociation of mono-halogenated biphenylsMaicol Cipriani, Ragnar Bjornsson, Michael Barclay, Andreas Terfort, D. Howard Fairbrother, Oddur Ingólfsson, Int. J. Mass. Spectrom. 2021, 459, 116452.2020(50) Role of N–Oxide Moieties in Tuning Supramolecular Gel–State PropertiesD. Ghosh, R. Bjornsson, Krishna K. Damodaran, Gels, 2020, 6, 41.(49) Scaffold Diversity for Enhanced Activity of Glycosylated Inhibitors of Fungal Adhesion
H. Martin, T. Somers, M. Dwyer, R. Robson, F. M. Pfeffer, R. Bjornsson, T. Krämer, K. Kavanagh, and T. Velasco-Torrijos, RSC. Medicinal Chemistry, 2020, 11, 1386-1401.(48) QM/MM Study of Resting State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron-Vanadium CofactorB. Benediktsson, R. Bjornsson*, Inorg. Chem. 2020, 59, 11514–11527.
(47) Caught in the Hinact: Solving the Enigma of an O2 Stable State in [FeFe] Hydrogenases P. Rodriguez-Maciá, L. M. Galle, R. Bjornsson, C. Lorent, I. Zegber, Y. Yoda, Stephen P. Cramer, S. DeBeer, I. Span and J. A. Birrell, Angew. Chem. Int. Ed. 2020, 59, 16786-16794.
(46) Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 ComplexesA. E. Thorarinsdottir, R. Bjornsson and T. David Harris, Inorg. Chem. 2020, 59, 4634–4649.
(45) The Spectroscopy of NitrogenasesC. Van Stappen, L. Decamps, G. E. Cutsail III, R. Bjornsson, J. Henthorn, J. A. Birrell and S. DeBeer, Chem. Rev. 2020, 120, 5005–5081.
(44) Dissociation of the FEBID precursor cis-Pt(CO)2Cl2 driven by low-energy electronsF. F. da Silva, R. M. Thorman, R. Bjornsson, H. Lu, L. McElwee-White and O. Ingólfsson Phys. Chem. Chem. Phys. 2020, 22, 6100-6108 2019
(43) A model for dinitrogen binding in the E4 state of nitrogenaseA. Th. Thorhallsson, B. Benediktsson, R. Bjornsson*, Chem. Sci. 2019, 10, 11110-11124.
(42) Resolving the structure of the E1 state of Mo Nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculationsC. Van Stappen, A. Th. Thorhallsson, L. Decamps, R. Bjornsson*, S. DeBeer*, Chem. Sci. 2019, 10, 9807-9821.
(41) The role of the dihedral angle and excited cation states in ionization and dissociation of mono-halogenated biphenyls; a combined experimental and theoretical coupled cluster studyM. Barclay, R. Bjornsson*, M. Cipriani, A. Terfort, H. Fairbrother and O. Ingólfsson*, Phys. Chem. Chem. Phys. 2019, 21, 4556-4567.(40) A computational mechanistic study of [MoFe3S4] cubanes for catalytic reduction of nitrogenase substrates
A. Th. Thorhallsson, R. Bjornsson*, Inorg. Chem. 2019, 58, 1886-1894.
(39) A Multi-Step Explicit Solvation Protocol for Calculation of Redox PotentialsC. M. Sterling, R. Bjornsson*, J. Chem. Theory Comput. 2019, 15, 52-67.2018
(38) QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structureB. Benediktsson, A. T. Thorhallsson, R. Bjornsson*, Chem. Comm., 2018, 54, 7310-7313.
(37) Electron interactions with the heteronuclear carbonyl precursor H2FeRu3(CO)13 and comparison with HFeCo3(CO)12: from fundamental gas phase and surface science studies to focused electron beam induced depositionR. Kumar T. P.; P.Weirich, L. Hrachowina, M. Hanefeld, R. Bjornsson, H. R. Hrodmarsson, S. Barth, D. H. Fairbrother, M. Huth, O. Ingólfsson , Beilstein J. Nanotechnol. 2018, 9, 555–579.
(36) Low energy electron-induced decomposition of (η5-Cp)Fe(CO)2Mn(CO)5, a potential bimetallic precursor for focused electron beam induced deposition of alloy structuresR. M. Thorman, I. Unlu, K. R. Johnson, R. Bjornsson, L. McElwee-White, H. Fairbrother and O. Ingólfsson, Phys. Chem. Chem. Phys., 2018, 20, 5644-5656.
(35) X‐ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc FingersC. Abbehausen, R. E. F. de Paiva, R. Bjornsson, S. Quintana Gomes, Z. Du, P. Corbi, F. A. Lima and N. Farrell, Inorg. Chem. 2018, 57, 218-230.2017(34) QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active SiteB. Benediktsson and R. Bjornsson*, Inorg. Chem. 2017, 56, 13417-13429. Free e-print Link (33) Proton Shuttling and Reactions Paths in Dissociative Electron Attachment to Ortho- and Para-Tetrafluorohydroquinone, an Experimental and Theoretical StudyB. Ómarsson, R. Bjornsson, and Oddur Ingolfsson, J. Phys. Chem. A, 2017, 121, 5580-5585.(32) Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12R. Kumar T. P., R. Bjornsson, S. Barth, O. Ingólfsson, Chem. Sci. 2017, 8, 5949-5952. Hot article for June!(31) Comparative Electronic Structures of Nitrogenase FeMoco and FeVcoJ. A. Rees, R. Bjornsson, J. K. Kowalska, F. A. Lima, J. Schlesier, D. Sippel, T. Weyhermüller, O. Einsle, J. A. Kovacs and S. DeBeer, Dalton Trans., 2017, 46, 2445-2455.(30) Revisiting the Mössbauer isomer shifts of the FeMoco cluster of nitrogenase and the cofactor chargeR. Bjornsson*, F. Neese, S. DeBeer*, Inorg. Chem. 2017, 56, 1470-1477.(29) Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: gas electron diffraction, low-temperature NMR and quantum chemical calculationsA. V. Belyakov, Y. F. Sigolaev, S. A. Shlykov, S. Ó. Wallevik, N. R. Jonsdottir, S. Jonsdottir, Á. Kvaran, R. Bjornsson and I. Arnason, J. Mol. Struct. 2017, 1132, 149-156.2016(28) Dissociative Photoionization of 1-Halogenated Silacyclohexanes: Silicon Traps the HalogenA. Bodi, K. Sigurdardóttir, A. Kvaran, R. Bjornsson, I. Arnason, J. Phys. Chem A. 2016, 120, 9188-9197.(27) Coordination geometry determination of stannane compounds with phosphinoyldithioformate ligands using multinuclear NMR, Sn Mössbauer and DFT methodsS. N. Ólafsson, R. Bjornsson, Ö. Helgason, S. Jonsdottir and S. G. Suman, J. Organomet. Chem. 2016, 825-826, 125-138.(26) Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromideR. M. Thorman, R. Bjornsson* and O. Ingólfsson, Eur. Phys. J. D, 2016, 70, 164. (25) Structure and energetics in dissociative electron attachment to HFeCo3(CO)12R. Kumar T P, S. Barth, R. Bjornsson* and O. Ingólfsson, Eur. Phys. J. D, 2016, 70, 163.(24) X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur ClustersJ. K. Kowalska, A. W. Hahn, A. Albers, C. E. Schiewer, R. Bjornsson, F. A. Lima, F. Meyer, and S. DeBeer, Inorg. Chem. 2016, 55, 4485-4497. 2015(23) The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon AtomJ. A. Rees, R. Bjornsson, J. Schlesier, D. Sippel, O. Einsle, S. DeBeer., Angew. Chem. Int. Edit. 2015, 54, 13249-13252. (22) The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistryR. Bjornsson*, F. Neese, R. R. Schrock, O. Einsle, S. DeBeer*. J. Biol. Inorg. Chem. 2015, 20, 447-460. (invited review article)(21) Molybdenum L-edges of molybdenum-dependendent nitrogenaseR. Bjornsson, M. Delgado, F. A. Lima, O. Einsle, F. Neese, S. DeBeer, ZAAC, 2015, 641, 65-71. (20) Molecular Structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid and Solid Phases – Unusual Conformational Changes Between PhasesS. Masters, H. Robertson, Derek Wann, M. Hölbling, K. Hassler, R. Bjornsson, S. Ó. Wallevik, I. Arnason., J. Phys. Chem. A, 2015, 119, 1600-1618.(19) Conformational properties of 1-tert-butyl-1-silacyclohexane, C5H10SiH(t-Bu): gas-phase electron diffraction, temperature-dependent Raman spectroscopy and quantum chemical calculationsA. V. Belyakov, Y. Sigolaev, S. A. Shlykov, S. Ó. Wallevik, N. R. Jonsdottir, R. Bjornsson, S. Jonsdottir, Á. Kvaran, T. Kern, K. Hassler, I. Arnason, Struct Chem. 2015, 26, 445-453.2014(18) Density Functional Study of Interactions between Fluorinated Cyclohexanes and ArenesR. A. Cormanich, A. Durie, R. Bjornsson, R. Rittner, D. O'Hagan and M. Bühl,Helvetica Chimica Acta, 2014, 97, 797-807.(17) Identification of a spin-coupled Mo(III) in the Nitrogenase Iron-Molybdenum CofactorR. Bjornsson, F. A. Lima, T. Weyhermüller, T. Spatzal, O. Einsle, E. Bill, F. Neese and S. DeBeerChemical Science, 2014, 5, 3096-3103.2013(16) High-Resolution Molybdenum K-edge X-ray Absorption Spectroscopy analyzed with Time-Dependent Density Functional TheoryF. A. Lima, R. Bjornsson, T. Weyhermuller, P. Chandrasekaran, P. Glatzel, F. Neese and S. DeBeer, Phys. Chem. Chem. Phys, 2013, 15, 20911-20920.(15) Conformational Properties of Halogenated-1-Silacyclohexanes, C5H10SiHX (X = Cl, Br, I): Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical CalculationsS. Ó. Wallevik, R. Bjornsson, Á. Kvaran, S. Jonsdottir, I. Arnason, A. V. Belyakov, A. A. Baskakov, T. Kern and K. Hassler, Organometallics, 2013, 32, 6996-7005. (14) Conformational Properties of 1-Methyl-1-Germacyclohexane: Low-Temperature NMR and Quantum Chemical Calculations, N. R. Jonsdottir, Á. Kvaran, S. Jonsdottir, I. Arnason and R. Bjornsson, Struct. Chem., 2013, 24, 769-774.(13) Electric field gradients of transition metal complexes: Basis set uncontraction and scalar relativistic effectsR. Bjornsson and M. Bühl, Chem. Phys. Lett., 2013, 559, 112-116.2012(12) Conformational Energies of Silacyclohexanes C5H10SiHMe, C5H10SiH(CF3) and C5H10SiCl(SiCl3) from Variable Temperature Raman SpectraT. Kern, M. Hölbling, A. Dzambaski, M. Flock, K. Hassler, S. Ó. Wallevik, I. Arnason and R. Bjornsson, J. Raman Spect., 2012, 43, 1337-1342. (11) Modelling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the SolidR. Bjornsson and M. Bühl, J. Chem. Theory Comput., 2012, 8, 498-508. (Top 10 Most Read Articles, Feb 2012)(10) Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA)J. Cao, R. Bjornsson, M. Bühl, W. Thiel and T. van Mourik, Chem. Eur. J., 2012, 18, 184-195.(9) High-Affinity, Selective Sigma Ligands of the 1,2,3,4-Tetrahydro-1,4'-silaspiro[naphthalene-1,4'-piperidine] Type: Syntheses, Structures, and Pharmacological PropertiesR. Tacke, R. Bertermann, C. Burschka, S. Dörrich, M. Fischer, B. Müller, G. Meyerhans, D. Schepmann, B. Wünsch, I. Arnason and R. Bjornsson, Chem. Med. Chem., 2012, 7, 523-532.2011(8) Gas Phase Structures, Energetics, and Potential Energy Surfaces of DisilacyclohexanesI. Arnason, P. I Gudnason, R. Bjornsson and H. Oberhammer, J. Phys. Chem. A, 2011, 115, 10000-10008.(7) 51V NMR parameters of VOCl3: Static and dynamic density functional study from the gas phase to the bulkR. Bjornsson, H. Früchtl and M. Bühl, Phys. Chem. Chem. Phys., 2011, 13, 619-627. 2010 (6) NMR and Theoretical Analysis of a Spontaneously Formed Lys-Asp Isopeptide Bond R. M. Hagan, R. Bjornsson, S. A. McMahon, B. Schomburg, V. Braithwaite, M. Bühl, J. H. Naismith and U. Schwarz-Linek, Angew. Chem. Int. Ed., 2010, 45, 8421-8425.(5) Electric Field Gradients of Transition Metal Complexes from Density Functional Theory: Assessment of Functionals, Geometries and Basis sets.R. Bjornsson and M. Bühl, Dalton. T., 2010, 39, 5319-5324.(4) Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: GED, NMR, Raman, and QC calculationsS. O. Wallevik, R. Bjornsson, A. Kvaran, S. Jonsdottir, G. V. Girichev, N. I. Giricheva, K. Hassler and I. Arnason, J. Mol. Struct., 2010, 209-219.(3) A phenomenological relationship between molecular geometry change and conformational energy changeA. Bodi, R. Bjornsson and I. Arnason, J. Mol. Struct. 2010, 978, 14-19.
(2) Conformational Properties of 1-Silyl-1-Silacyclohexane, C5H10SiHSiH3: GED, NMR, Raman, and QC Calculations S. O. Wallevik, R. Bjornsson, A. Kvaran, S. Jonsdottir, I. Arnason, A. V. Belyakov, A. A. Baskakov, K. Hassler and H. Oberhammer, J. Phys. Chem. A, 2010, 114, 2127-2135. 2009(1) Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects R. Bjornsson and I. Arnason, Phys. Chem. Chem. Phys., 2009, 11, 8689-8697.