List of works - Ragnar Bjornsson

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

scientific article published on 29 October 2010

A model for dinitrogen binding in the E4 state of nitrogenase

scientific article published on 15 October 2019

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

scientific article published on 15 February 2022

Comparative electronic structures of nitrogenase FeMoco and FeVco

scientific article published on 03 February 2017

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

scientific article published on 16 January 2019

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

scientific article published on 15 November 2013

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 (&).

scientific article published in February 2010

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

scientific article published on 31 July 2009

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

scientific article published on 06 February 2020

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

scientific article published on 11 November 2016

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

scientific article published on 04 May 2010

Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12.

scientific article published on 23 June 2017

Gas phase structures, energetics, and potential energy surfaces of disilacyclohexanes

scientific article published on 08 August 2011

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

scientific article published on 11 November 2011

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

scientific article

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

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

scientific article published on 20 March 2020

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

scientific article published on 7 February 2018

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

scientific article published on 09 January 2012

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

scientific article

Molecular Structure of 1,2-Bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid, and Solid Phases: Unusual Conformational Changes between Phases

scientific article published on 17 October 2014

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

scientific article published on 27 November 2014

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

scientific article published on 21 December 2018

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

scientific article published on 18 July 2021

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

scientific article published on 11 July 2017

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

scientific article

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

scientific article published on 01 June 2018

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

scientific article published on 05 August 2020

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

scientific article published on 04 September 2019

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

scientific article published on 10 January 2017

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

scholarly article in European Physical Journal D, vol. 70 no. 8, August 2016

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

scientific article published on 17 September 2015

The Spectroscopy of Nitrogenases

scientific article published on 02 April 2020

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

scientific article published on 31 December 2014

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

scientific article published on 01 February 2019

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

scientific article

X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters.

scientific article published on 20 April 2016

List of works by Ragnar Bjornsson

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

A model for dinitrogen binding in the E4 state of nitrogenase

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

Comparative electronic structures of nitrogenase FeMoco and FeVco

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

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

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 (&).

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

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

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

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

Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12.

Gas phase structures, energetics, and potential energy surfaces of disilacyclohexanes

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

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

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

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

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

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

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

Molecular Structure of 1,2-Bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid, and Solid Phases: Unusual Conformational Changes between Phases

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

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

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

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

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

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

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

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

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

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

The Spectroscopy of Nitrogenases

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

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

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

X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters.