R. Bjornsson

发表

A phenomenological relationship between molecular geometry change and conformational energy change

A. Bodi, I. Arnason, R. Bjornsson, 2010 .

Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects.

I. Arnason, R. Bjornsson, 2009, Physical chemistry chemical physics : PCCP.

The Spectroscopy of Nitrogenases

S. DeBeer, R. Bjornsson, George E. Cutsail, 2020, Chemical reviews.

Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor

F. Neese, P. Glatzel, S. DeBeer, 2014 .

Role of N–Oxide Moieties in Tuning Supramolecular Gel-State Properties

K. Damodaran, D. Ghosh, R. Bjornsson, 2020, Gels.

Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study.

Benedikt Ómarsson, O. Ingólfsson, R. Bjornsson, 2017, The journal of physical chemistry. A.

Scaffold diversity for enhanced activity of glycosylated inhibitors of fungal adhesion.

F. Pfeffer, K. Kavanagh, T. Krämer, 2020, RSC medicinal chemistry.

Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes.

Agnes E. Thorarinsdottir, T. Harris, R. Bjornsson, 2019, Inorganic chemistry.

Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12 † †Electronic supplementary information (ESI) available: Experimental and computational details. See DOI: 10.1039/c7sc01927k Click here for additional data file.

S. Barth, O. Ingólfsson, R. Bjornsson, 2017, Chemical science.

Computational Mechanistic Study of [MoFe3S4] Cubanes for Catalytic Reduction of Nitrogenase Substrates.

R. Bjornsson, Albert Th. Thorhallsson, 2019, Inorganic chemistry.

Caught in the Hinact: Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2‐stable State of [FeFe] Hydrogenase

S. DeBeer, I. Zebger, S. Cramer, 2020, Angewandte Chemie.

The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution

R. Bjornsson, Albert Th. Thorhallsson, Ragnar Bjornsson, 2021, Chemistry.

A model for dinitrogen binding in the E 4 state of nitrogenase †

R. Bjornsson, Albert Th. Thorhallsson, Bardi Benediktsson, 2019 .

Localized and delocalized states of a diamine cation: A critical test of wave function methods

H. J'onsson, V. Ásgeirsson, R. Bjornsson, 2020, 2007.06125.

Coordination geometry determination of stannane compounds with phosphinoyldithioformate ligands using multinuclear NMR, Sn Mössbauer and DFT methods

S. Jonsdottir, R. Bjornsson, Ö. Helgason, 2016 .

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge.

Frank Neese, Serena DeBeer, F. Neese, 2017, Inorganic chemistry.

Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy

H. Jónsson, V. Ásgeirsson, R. Bjornsson, 2021, The journal of physical chemistry letters.

Conformational energies of silacyclohexanes C5H10SiHMe, C5H10SiH(CF3) and C5H10SiCl(SiCl3) from variable temperature Raman spectra

I. Arnason, T. Kern, M. Flock, 2012 .

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

M. Fischer, B. Wünsch, I. Arnason, 2012, ChemMedChem.

The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry

F. Neese, R. Schrock, S. DeBeer, 2014, JBIC Journal of Biological Inorganic Chemistry.

Dissociative Photoionization of 1-Halogenated Silacyclohexanes: Silicon Traps the Halogen.

A. Bodi, I. Arnason, Ágúst Kvaran, 2016, The journal of physical chemistry. A.

Synthesis, Characterization, and Reaction Studies of Pd(II) Tripeptide Complexes

R. Bjornsson, S. Suman, D. Razinkov, 2021, Molecules.

Conformational properties of 1-tert-butyl-1-silacyclohexane, C5H10SiH(t-Bu): gas-phase electron diffraction, temperature-dependent Raman spectroscopy, and quantum chemical calculations

Y. Sigolaev, A. Belyakov, I. Arnason, 2015, Structural Chemistry.

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

A. Belyakov, I. Arnason, S. Jonsdottir, 2013, Organometallics.

Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations

I. Arnason, S. Jonsdottir, Ágúst Kvaran, 2013, Structural Chemistry.

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

I. Arnason, S. Jonsdottir, K. Hassler, 2010 .

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

F. Neese, P. Glatzel, S. DeBeer, 2013, Physical chemistry chemical physics : PCCP.

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

S. Barth, D. Fairbrother, O. Ingólfsson, 2018, Beilstein journal of nanotechnology.

Structure and energetics in dissociative electron attachment to HFeCo3(CO)12

S. Barth, O. Ingólfsson, R. Bjornsson, 2016 .

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

Frank Neese, Serena DeBeer, F. Neese, 2014, Zeitschrift fur anorganische und allgemeine Chemie.

Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: Gas electron diffraction, low-temperature NMR and quantum chemical calculations ☆

A. Belyakov, I. Arnason, S. Jonsdottir, 2017 .

(51)V NMR parameters of VOCl(3): static and dynamic density functional study from the gas phase to the bulk.

M. Bühl, R. Bjornsson, H. Früchtl, 2011, Physical chemistry chemical physics : PCCP.

X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.

N. Farrell, Z. Du, F. Lima, 2018, Inorganic chemistry.

Reactivity

R. Bjornsson, Dimitrios A. Pantazis, 2018, Transition Metal Carbonyl Cluster Chemistry.

Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases: unusual conformational changes between phases.

H. Robertson, D. Wann, I. Arnason, 2015, The journal of physical chemistry. A.

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.

L. McElwee‐White, D. Fairbrother, O. Ingólfsson, 2018, Physical chemistry chemical physics : PCCP.

Dissociation of the FEBID precursor cis-Pt(CO)2Cl2 driven by low-energy electrons.

L. McElwee‐White, O. Ingólfsson, Hang Lu, 2020, Physical chemistry chemical physics : PCCP.

Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromide

O. Ingólfsson, R. Bjornsson, R. Thorman, 2016 .

Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco

R. Bjornsson, Bardi Benediktsson, Ragnar Bjornsson, 2022, Journal of chemical theory and computation.

Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation

F. Neese, S. DeBeer, R. Bjornsson, 2021, Inorganic chemistry.

Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor

R. Bjornsson, Bardi Benediktsson, 2020, Inorganic chemistry.

QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure.

R. Bjornsson, Albert Th. Thorhallsson, Bardi Benediktsson, 2018, Chemical communications.

QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site.

R. Bjornsson, Bardi Benediktsson, Ragnar Bjornsson, 2017, Inorganic chemistry.

Electric field gradients of transition metal complexes: Basis set uncontraction and scalar relativistic effects

M. Bühl, R. Bjornsson, 2013 .

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 study.

D. Fairbrother, A. Terfort, O. Ingólfsson, 2019, Physical chemistry chemical physics : PCCP.

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following.

H. Jónsson, F. Neese, Ute Becker, 2021, Journal of chemical theory and computation.

Comparative electronic structures of nitrogenase FeMoco and FeVco† †Electronic supplementary information (ESI) available: Additional figures and tables, computational data and information. See DOI: 10.1039/c7dt00128b Click here for additional data file.

J. Kowalska, S. DeBeer, O. Einsle, 2017, Dalton transactions.

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, S. DeBeer, F. Lima, 2016, Inorganic chemistry.

Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets.

M. Bühl, R. Bjornsson, 2010, Dalton transactions.

Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid.

M. Bühl, R. Bjornsson, Ragnar Bjornsson, 2012, Journal of chemical theory and computation.

Understanding the Electronic Structure Basis for N2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

R. Bjornsson, Yunjie Pang, Ragnar Bjornsson, 2023, Inorganic chemistry.

The Fe–V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom

S. DeBeer, O. Einsle, Julian A. Rees, 2015, Angewandte Chemie.

Resolving the structure of the E1 state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations

S. DeBeer, R. Bjornsson, L. Decamps, 2019, Chemical science.

Light-Driven Hydrogen Evolution Reaction Catalyzed by a Molybdenum-Copper Artificial Hydrogenase.

M. Fontecave, C. Léger, Yun Li, 2023, Journal of the American Chemical Society.

Density Functional Study of Interactions between Fluorinated Cyclohexanes and Arenes

Roberto Rittner, Michael Bühl, Alastair J. Durie, 2014 .

Resolving the structure of the E1state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations

S. DeBeer, R. Bjornsson, L. Decamps, 2019, Chemical Science.

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials.

R. Bjornsson, Cody M. Sterling, Ragnar Bjornsson, 2018, Journal of chemical theory and computation.

Relative cross sections and appearance energies in electron impact ionization and dissociation of mono-halogenated biphenyls

D. Fairbrother, A. Terfort, O. Ingólfsson, 2021 .

The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?

R. Bjornsson, Yunjie Pang, Ragnar Bjornsson, 2023, Physical chemistry chemical physics : PCCP.

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.

L. McElwee‐White, O. Ingólfsson, Ilyas Unlu, 2018, Physical chemistry chemical physics : PCCP.

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

F. Armstrong, S. Carr, W. Myers, 2023, Chemical science.