Ragnar Bjornsson

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 28

Top Topics

Transition Metal

Electron Transfer

Crystal Structure

Top Venues

Inorganic chemistry

Chemical science

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Yunjie Pang, Ragnar Bjornsson
The E3 state of FeMoco: one hydride, two hydrides or dihydrogen? Physical chemistry chemical physics : PCCP (2023)
Rhiannon M Evans, Stephen E Beaton, Patricia Rodríguez-Maciá, Yunjie Pang, Kin Long Wong, Leonie Kertess, William K Myers, Ragnar Bjornsson, Philip A Ash, Kylie A Vincent, Stephen B Carr, Fraser A Armstrong
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 . Chemical science 14 (32) (2023)
Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A Birrell, Patricia Rodríguez-Maciá
Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases. Chemical science 14 (11) (2023)
Yunjie Pang, Ragnar Bjornsson
Understanding the Electronic Structure Basis for N 2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation. Inorganic chemistry (2023)
Heiðar Már Aðalsteinsson, Ragnar Bjornsson
Ionization energies of metallocenes: a coupled cluster study of cobaltocene. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Casey Van Stappen, Bardi Benediktsson, Atanu Rana, Aleksandr Chumakov, Yoshitaka Yoda, Dimitrios Bessas, Laure Decamps, Ragnar Bjornsson, Serena DeBeer
Structural correlations of nitrogenase active sites using nuclear resonance vibrational spectroscopy and QM/MM calculations. Faraday discussions (2023)
Heiðar Már Aðalsteinsson, Ragnar Bjornsson
Ionization energies of metallocenes: a coupled cluster study of cobaltocene. Physical chemistry chemical physics : PCCP (2023)
Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A Birrell, Patricia Rodríguez-Maciá
Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases. Chemical science 14 (11) (2023)
Bardi Benediktsson, Ragnar Bjornsson
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco. Journal of chemical theory and computation 18 (3) (2022)
Albert Th Thorhallsson, Ragnar Bjornsson
The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (67) (2021)
Nico Spiller, Ragnar Bjornsson, Serena DeBeer, Frank Neese
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic chemistry 60 (23) (2021)
Marta Gałyńska, Vilhjálmur Ásgeirsson, Hannes Jónsson, Ragnar Bjornsson
Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy. The journal of physical chemistry letters 12 (4) (2021)
Vilhjálmur Ásgeirsson, Benedikt Orri Birgisson, Ragnar Bjornsson, Ute Becker, Frank Neese, Christoph Riplinger, Hannes Jónsson
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of chemical theory and computation 17 (8) (2021)
Casey Van Stappen, Laure Decamps, George E Cutsail, Ragnar Bjornsson, Justin T Henthorn, James A Birrell, Serena DeBeer
The Spectroscopy of Nitrogenases. Chemical reviews 120 (12) (2020)
Bardi Benediktsson, Ragnar Bjornsson
Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron-Vanadium Cofactor. Inorganic chemistry 59 (16) (2020)
Agnes E Thorarinsdottir, Ragnar Bjornsson, T David Harris
Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes. Inorganic chemistry 59 (7) (2020)
Patricia Rodríguez-Maciá, Lisa M Galle, Ragnar Bjornsson, Christian Lorent, Ingo Zebger, Yoshitaka Yoda, Stephen P Cramer, Serena DeBeer, Ingrid Span, James A Birrell
Caught in the Hinact : Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2 -stable State of [FeFe] Hydrogenase. Angewandte Chemie (International ed. in English) 59 (38) (2020)
Harlei Martin, Tara Somers, Mathew Dwyer, Ryan Robson, Frederick M Pfeffer, Ragnar Bjornsson, Tobias Krämer, Kevin Kavanagh, Trinidad Velasco-Torrijos
Scaffold diversity for enhanced activity of glycosylated inhibitors of fungal adhesion. RSC medicinal chemistry 11 (12) (2020)
Albert Th Thorhallsson, Ragnar Bjornsson
Computational Mechanistic Study of [MoFe3S4] Cubanes for Catalytic Reduction of Nitrogenase Substrates. Inorganic chemistry 58 (3) (2019)
Casey Van Stappen, Albert Thor Thorhallsson, Laure Decamps, Ragnar Bjornsson, Serena DeBeer
Resolving the structure of the E1 state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations. Chemical science 10 (42) (2019)
Albert Th Thorhallsson, Bardi Benediktsson, Ragnar Bjornsson
A model for dinitrogen binding in the E4 state of nitrogenase. Chemical science 10 (48) (2019)
Cody M Sterling, Ragnar Bjornsson
Multistep Explicit Solvation Protocol for Calculation of Redox Potentials. Journal of chemical theory and computation 15 (1) (2018)
Bardi Benediktsson, Ragnar Bjornsson
QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site. Inorganic chemistry 56 (21) (2018)
Julian A Rees, Ragnar Bjornsson, Joanna K Kowalska, Frederico Alves Lima, Julia Schlesier, Daniel Sippel, Thomas Weyhermüller, Oliver Einsle, Julie A Kovacs, Serena DeBeer
Comparative electronic structures of nitrogenase FeMoco and FeVco. Dalton transactions (Cambridge, England : 2003) 46 (8) (2018)
Camilla Abbehausen, Raphael Enoque Ferraz de Paiva, Ragnar Bjornsson, Saulo Quintana Gomes, Zhifeng Du, Pedro Paulo Corbi, Frederico Alves Lima, Nicholas P Farrell
X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers. Inorganic chemistry 57 (1) (2017)
Ragnar Bjornsson, Frank Neese, Serena DeBeer
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic chemistry 56 (3) (2017)
Benedikt Ómarsson, Ragnar Bjornsson, Oddur Ingólfsson
Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study. The journal of physical chemistry. A 121 (30) (2017)
Ragesh Kumar T P, Ragnar Bjornsson, Sven Barth, Oddur Ingólfsson
Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12. Chemical science 8 (9) (2017)