Publications
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2024
(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
Harlei Martin, Tara Somers, Mathew Dwyer, Ryan Robson, Frederick M. Pfeffer, Ragnar Bjornsson, Tobias Krämer, Kevin Kavanagh, and Trinidad 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 electronsFilipe F. da Silva, Rachel M. Thorman, Ragnar Bjornsson, Hang Lu, Lisa McElwee-White and Oddur Ingólfsson Phys. Chem. Chem. Phys. 2020, 22, 6100-6108
2019
(43) A model for dinitrogen binding in the E4 state of nitrogenaseAlbert Th. Thorhallsson, Bardi Benediktsson, Ragnar 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 studyMichael Barclay, Ragnar Bjornsson*, Maicol Cipriani, Andreas Terfort, Howard Fairbrother and Oddur Ingólfsson*, Phys. Chem. Chem. Phys. 2019, 21, 4556-4567.
(40) A computational mechanistic study of [MoFe3S4] cubanes for catalytic reduction of nitrogenase substrates
Albert Th. Thorhallsson, Ragnar Bjornsson*, Inorg. Chem. 2019, 58, 1886-1894.
(39) A Multi-Step Explicit Solvation Protocol for Calculation of Redox PotentialsCody M. Sterling, Ragnar Bjornsson*, J. Chem. Theory Comput. 2019, 15, 52-67.
2018
(38) QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structureBardi Benediktsson, Albert T. Thorhallsson, Ragnar 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 depositionP, R. K. T.; Weirich, P.; Hrachowina, L.; Hanefeld, M.; Bjornsson, R.; Hrodmarsson, H. R.; Barth, S.; Fairbrother, D. H.; Huth, M.; Ingólfsson, O. , 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 structuresRachel Megan Thorman, Ilyas Unlu, Kelsea R. Johnson, Ragnar Bjornsson, Lisa McElwee-White, Howard Fairbrother and Oddur 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 FingersCamilla Abbehausen, Raphael Enoque Ferraz de Paiva, Ragnar Bjornsson, Saulo Quintana Gomes, Zhifeng Du, Pedro Paulo Corbi, Frederico Alves Lima and Nicholas 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 SiteBardi Benediktsson and Ragnar 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 StudyBenedikt Ómarsson, Ragnar 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)12Ragesh Kumar T. P., Ragnar Bjornsson , Sven Barth, Oddur Ingólfsson, Chem. Sci. 2017, 8, 5949-5952. Hot article for June!
(31) Comparative Electronic Structures of Nitrogenase FeMoco and FeVcoJulian A. Rees, Ragnar Bjornsson, Joanna K. Kowalska, Frederico A. Lima, Julia Schlesier, Daniel Sippel, Thomas Weyhermüller, Oliver Einsle, Julie A. Kovacs and Serena DeBeer, Dalton Trans., 2017, 46, 2445-2455.
(30) Revisiting the Mössbauer isomer shifts of the FeMoco cluster of nitrogenase and the cofactor chargeRagnar Bjornsson*, Frank Neese, Serena 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 calculationsAlexander V. Belyakov, Yrii F. Sigolaev, Sergey A. Shlykov, Sunna Ó. Wallevik, Nanna R. Jonsdottir, Sigridur Jonsdottir, Ágúst Kvaran, Ragnar Bjornsson and Ingvar 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 methodsSigurjón N. Ólafsson, Ragnar Bjornsson, Örn Helgason, Sigridur Jonsdottir and Sigridur G. Suman, J. Organomet. Chem. 2016, 825-826, 125-138.
(26) Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromideRachel M. Thorman, Ragnar Bjornsson* and Oddur Ingólfsson, Eur. Phys. J. D, 2016, 70, 164.
(25) Structure and energetics in dissociative electron attachment to HFeCo3(CO)12Ragesh Kumar T P, Sven Barth, Ragnar Bjornsson* and Oddur 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 ClustersJoanna K. Kowalska, Anselm W. Hahn, Antonia Albers, Christine E. Schiewer, Ragnar Bjornsson, Frederico A. Lima, Franc Meyer, and Serena 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 ArenesRodrigo A. Cormanich, Alastair Durie, Ragnar Bjornsson, Roberto Rittner, David O'Hagan and Michael 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, Nanna Rut Jonsdottir, Ágúst Kvaran, Sigridur Jonsdottir, Ingvar Arnason and Ragnar 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.
2024
(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
Harlei Martin, Tara Somers, Mathew Dwyer, Ryan Robson, Frederick M. Pfeffer, Ragnar Bjornsson, Tobias Krämer, Kevin Kavanagh, and Trinidad 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 electronsFilipe F. da Silva, Rachel M. Thorman, Ragnar Bjornsson, Hang Lu, Lisa McElwee-White and Oddur Ingólfsson Phys. Chem. Chem. Phys. 2020, 22, 6100-6108
2019
(43) A model for dinitrogen binding in the E4 state of nitrogenaseAlbert Th. Thorhallsson, Bardi Benediktsson, Ragnar 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 studyMichael Barclay, Ragnar Bjornsson*, Maicol Cipriani, Andreas Terfort, Howard Fairbrother and Oddur Ingólfsson*, Phys. Chem. Chem. Phys. 2019, 21, 4556-4567.
(40) A computational mechanistic study of [MoFe3S4] cubanes for catalytic reduction of nitrogenase substrates
Albert Th. Thorhallsson, Ragnar Bjornsson*, Inorg. Chem. 2019, 58, 1886-1894.
(39) A Multi-Step Explicit Solvation Protocol for Calculation of Redox PotentialsCody M. Sterling, Ragnar Bjornsson*, J. Chem. Theory Comput. 2019, 15, 52-67.
2018
(38) QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structureBardi Benediktsson, Albert T. Thorhallsson, Ragnar 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 depositionP, R. K. T.; Weirich, P.; Hrachowina, L.; Hanefeld, M.; Bjornsson, R.; Hrodmarsson, H. R.; Barth, S.; Fairbrother, D. H.; Huth, M.; Ingólfsson, O. , 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 structuresRachel Megan Thorman, Ilyas Unlu, Kelsea R. Johnson, Ragnar Bjornsson, Lisa McElwee-White, Howard Fairbrother and Oddur 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 FingersCamilla Abbehausen, Raphael Enoque Ferraz de Paiva, Ragnar Bjornsson, Saulo Quintana Gomes, Zhifeng Du, Pedro Paulo Corbi, Frederico Alves Lima and Nicholas 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 SiteBardi Benediktsson and Ragnar 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 StudyBenedikt Ómarsson, Ragnar 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)12Ragesh Kumar T. P., Ragnar Bjornsson , Sven Barth, Oddur Ingólfsson, Chem. Sci. 2017, 8, 5949-5952. Hot article for June!
(31) Comparative Electronic Structures of Nitrogenase FeMoco and FeVcoJulian A. Rees, Ragnar Bjornsson, Joanna K. Kowalska, Frederico A. Lima, Julia Schlesier, Daniel Sippel, Thomas Weyhermüller, Oliver Einsle, Julie A. Kovacs and Serena DeBeer, Dalton Trans., 2017, 46, 2445-2455.
(30) Revisiting the Mössbauer isomer shifts of the FeMoco cluster of nitrogenase and the cofactor chargeRagnar Bjornsson*, Frank Neese, Serena 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 calculationsAlexander V. Belyakov, Yrii F. Sigolaev, Sergey A. Shlykov, Sunna Ó. Wallevik, Nanna R. Jonsdottir, Sigridur Jonsdottir, Ágúst Kvaran, Ragnar Bjornsson and Ingvar 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 methodsSigurjón N. Ólafsson, Ragnar Bjornsson, Örn Helgason, Sigridur Jonsdottir and Sigridur G. Suman, J. Organomet. Chem. 2016, 825-826, 125-138.
(26) Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromideRachel M. Thorman, Ragnar Bjornsson* and Oddur Ingólfsson, Eur. Phys. J. D, 2016, 70, 164.
(25) Structure and energetics in dissociative electron attachment to HFeCo3(CO)12Ragesh Kumar T P, Sven Barth, Ragnar Bjornsson* and Oddur 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 ClustersJoanna K. Kowalska, Anselm W. Hahn, Antonia Albers, Christine E. Schiewer, Ragnar Bjornsson, Frederico A. Lima, Franc Meyer, and Serena 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 ArenesRodrigo A. Cormanich, Alastair Durie, Ragnar Bjornsson, Roberto Rittner, David O'Hagan and Michael 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, Nanna Rut Jonsdottir, Ágúst Kvaran, Sigridur Jonsdottir, Ingvar Arnason and Ragnar 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.