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Ragnar Bjornsson · SciRah

Researcher profile · Semantic Scholar

Ragnar Bjornsson

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Ragnar Bjornsson — researcher profile on SciRah

h-index: 24
Works: 73
Citations: 2,066

Most-cited papers

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following.
V. Ásgeirsson, Benedikt O Birgisson, Ragnar Bjornsson, Ute Becker +3 more
2021Journal of Chemical Theory and Computation372 citations
Semantic Scholar
The Spectroscopy of Nitrogenases
C. Van Stappen, L. Decamps, G. Cutsail, Ragnar Bjornsson +3 more
2020Chemical Reviews150 citations Open access
Semantic Scholar
Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor
Ragnar Bjornsson, F. Lima, T. Spatzal, T. Weyhermüller +5 more
2014134 citations Open access
Semantic Scholar
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge.
Ragnar Bjornsson, F. Neese, S. DeBeer
2017Inorganic Chemistry121 citations Open access
Semantic Scholar
QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site.
Bardi Benediktsson, Ragnar Bjornsson
2017Inorganic Chemistry79 citations Open access
Semantic Scholar
The Fe–V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom
Julian A. Rees, Ragnar Bjornsson, J. Schlesier, D. Sippel +2 more
2015Angewandte Chemie75 citations Open access
Semantic Scholar
The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry
Ragnar Bjornsson, F. Neese, R. Schrock, O. Einsle +1 more
2014JBIC Journal of Biological Inorganic Chemistry70 citations Open access
Semantic Scholar
X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters
J. Kowalska, A. Hahn, Antonia Albers, Christine E. Schiewer +4 more
2016Inorganic Chemistry66 citations Open access
Semantic Scholar
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.
F. Lima, Ragnar Bjornsson, T. Weyhermüller, P. Chandrasekaran +3 more
2013Physical Chemistry, Chemical Physics - PCCP65 citations
Semantic Scholar
Comparative electronic structures of nitrogenase FeMoco and FeVco
Julian A. Rees, Ragnar Bjornsson, J. Kowalska, F. Lima +6 more
2017Dalton Transactions62 citations Open access
Semantic Scholar
Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects.
Ragnar Bjornsson, I. Arnason
2009Physical Chemistry, Chemical Physics - PCCP57 citations
Semantic Scholar
Caught in the Hinact: Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2‐stable State of [FeFe] Hydrogenase
Patricia Rodríguez-Macía, L. Galle, Ragnar Bjornsson, Christian Lorent +6 more
2020Angewandte Chemie50 citations Open access
Semantic Scholar
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
Bardi Benediktsson, Ragnar Bjornsson
2022Journal of Chemical Theory and Computation44 citations Open access
Semantic Scholar
Multistep Explicit Solvation Protocol for Calculation of Redox Potentials.
Cody M. Sterling, Ragnar Bjornsson
2018Journal of Chemical Theory and Computation41 citations
Semantic Scholar
Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase
Ragnar Bjornsson, Mario U Delgado-Jaime, F. Lima, D. Sippel +5 more
2014Zeitschrift für anorganische und allgemeine Chemie41 citations Open access
Semantic Scholar
Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid.
Ragnar Bjornsson, M. Bühl
2012Journal of Chemical Theory and Computation39 citations
Semantic Scholar
Conformational properties of 1-silyl-1-silacyclohexane, C(5)H(10)SiHSiH(3): gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations (&).
Sunna Ó. Wallevik, Ragnar Bjornsson, Á. Kvaran, S. Jonsdottir +5 more
2010Journal of Physical Chemistry A34 citations
Semantic Scholar
QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure.
Bardi Benediktsson, A. Thorhallsson, Ragnar Bjornsson
2018Chemical Communications33 citations Open access
Semantic Scholar
Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: Gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations
Sunna Ó. Wallevik, Ragnar Bjornsson, Á. Kvaran, S. Jonsdottir +4 more
201032 citations
Semantic Scholar
Conformational Properties of 1-Halogenated-1-Silacyclohexanes, C5H10SiHX (X = Cl, Br, I): Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum-Chemical Calculations
Sunna Ó. Wallevik, Ragnar Bjornsson, Á. Kvaran, S. Jonsdottir +4 more
2013Organometallics26 citations Open access
Semantic Scholar
Resolving the structure of the E1 state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations
C. Van Stappen, Albert Thor Thorhallsson, L. Decamps, Ragnar Bjornsson +1 more
2019Chemical Science25 citations Open access
Semantic Scholar
X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.
Camilla Abbehausen, R. E. F. de Paiva, Ragnar Bjornsson, S. Q. Gomes +4 more
2018Inorganic Chemistry25 citations Open access
Semantic Scholar
Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor
Bardi Benediktsson, Ragnar Bjornsson
2020Inorganic Chemistry24 citations Open access
Semantic Scholar
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 deposition
R. P, P. Weirich, L. Hrachowina, M. Hanefeld +6 more
2018Beilstein Journal of Nanotechnology24 citations Open access
Semantic Scholar
A phenomenological relationship between molecular geometry change and conformational energy change
A. Bodi, Ragnar Bjornsson, I. Arnason
201024 citations
Semantic Scholar
The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution
A. Thorhallsson, Ragnar Bjornsson
2021Chemistry23 citations Open access
Semantic Scholar
Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation
N. Spiller, Ragnar Bjornsson, S. DeBeer, F. Neese
2021Inorganic Chemistry22 citations Open access
Semantic Scholar
Conformational energies of silacyclohexanes C5H10SiHMe, C5H10SiH(CF3) and C5H10SiCl(SiCl3) from variable temperature Raman spectra
T. Kern, Margit Hölbling, A. Dzambaski, M. Flock +4 more
201218 citations
Semantic Scholar
Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets.
Ragnar Bjornsson, M. Bühl
2010Dalton Transactions18 citations Open access
Semantic Scholar
Structure and energetics in dissociative electron attachment to HFeCo3(CO)12
R. P, S. Barth, Ragnar Bjornsson, O. Ingólfsson
2016European Physical Journal D : Atomic, Molecular and Optical Physics17 citations
Semantic Scholar
High‐Affinity, Selective σ Ligands of the 1,2,3,4‐Tetrahydro‐1,4′‐silaspiro[naphthalene‐1,4′‐piperidine] Type: Syntheses, Structures, and Pharmacological Properties
R. Tacke, R. Bertermann, C. Burschka, S. Dörrich +7 more
2012ChemMedChem17 citations
Semantic Scholar
Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes.
Agnes E. Thorarinsdottir, Ragnar Bjornsson, T. D. Harris
2019Inorganic Chemistry16 citations Open access
Semantic Scholar
(51)V NMR parameters of VOCl(3): static and dynamic density functional study from the gas phase to the bulk.
Ragnar Bjornsson, H. Früchtl, M. Bühl
2011Physical Chemistry, Chemical Physics - PCCP16 citations
Semantic Scholar
Understanding the Electronic Structure Basis for N2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
Yun-Jie Pang, Ragnar Bjornsson
2023Inorganic Chemistry15 citations Open access
Semantic Scholar
Computational Mechanistic Study of [MoFe3S4] Cubanes for Catalytic Reduction of Nitrogenase Substrates.
A. Thorhallsson, Ragnar Bjornsson
2019Inorganic Chemistry14 citations Open access
Semantic Scholar
Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12
R. P, Ragnar Bjornsson, S. Barth, O. Ingólfsson
2017Chemical Science14 citations Open access
Semantic Scholar
Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: Gas electron diffraction, low-temperature NMR and quantum chemical calculations ☆
A. Belyakov, Yrii F. Sigolaev, S. A. Shlykov, Sunna Ó. Wallevik +5 more
201712 citations Open access
Semantic Scholar
Role of N–Oxide Moieties in Tuning Supramolecular Gel-State Properties
D. Ghosh, Ragnar Bjornsson, K. Damodaran
2020Gels11 citations Open access
Semantic Scholar
Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).
Jie Cao, Ragnar Bjornsson, M. Bühl, W. Thiel +1 more
2012Chemistry11 citations
Semantic Scholar
Light-Driven Hydrogen Evolution Reaction Catalyzed by a Molybdenum-Copper Artificial Hydrogenase.
R. Labidi, Bruno Faivre, P. Carpentier, G. Veronesi +7 more
2023Journal of the American Chemical Society10 citations Open access
Semantic Scholar
Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromide
R. M. Thorman, Ragnar Bjornsson, O. Ingólfsson
201610 citations
Semantic Scholar
Conformational properties of 1-tert-butyl-1-silacyclohexane, C5H10SiH(t-Bu): gas-phase electron diffraction, temperature-dependent Raman spectroscopy, and quantum chemical calculations
A. Belyakov, Y. Sigolaev, S. A. Shlykov, Sunna Ó. Wallevik +7 more
2015Structural Chemistry10 citations
Semantic Scholar
Dissociation of the FEBID precursor cis-Pt(CO)2Cl2 driven by low-energy electrons.
F. Ferreira da Silva, R. M. Thorman, Ragnar Bjornsson, Hang Lu +2 more
2020Physical Chemistry, Chemical Physics - PCCP9 citations
Semantic Scholar
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 structures.
R. M. Thorman, Ilyas Unlu, Kelsea R. Johnson, Ragnar Bjornsson +3 more
2018Physical Chemistry, Chemical Physics - PCCP9 citations
Semantic Scholar
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. Evans, S. E. Beaton, Patricia Rodríguez-Macía, Yun-Jie Pang +8 more
2023Chemical Science8 citations Open access
Semantic Scholar
Coordination geometry determination of stannane compounds with phosphinoyldithioformate ligands using multinuclear NMR, Sn Mössbauer and DFT methods
S. N. Ólafsson, Ragnar Bjornsson, Örn Helgason, S. Jonsdottir +1 more
20168 citations
Semantic Scholar
Mechanistic Aspects of Rhodium-Catalyzed Isoprene Hydroformylation: A Computational Study
K. Köhnke, Ragnar Bjornsson, W. Leitner, A. Vorholt
2024Organometallics6 citations Open access
Semantic Scholar
The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?
Yun-Jie Pang, Ragnar Bjornsson
2023Physical Chemistry, Chemical Physics - PCCP6 citations Open access
Semantic Scholar
Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations
N. R. Jónsdóttir, Á. Kvaran, S. Jonsdottir, I. Arnason +1 more
2013Structural Chemistry6 citations
Semantic Scholar
ASH: A Multi‐Scale, Multi‐Theory Modeling Program
Ragnar Bjornsson
2026Journal of Computational Chemistry5 citations Open access
Semantic Scholar

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