Understanding the Electronic Structure Basis for N(2) Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

por Pang, Yunjie, Bjornsson, Ragnar
Publicado 2023

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

por Benediktsson, Bardi, Bjornsson, Ragnar
Publicado 2020

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

por Benediktsson, Bardi, Bjornsson, Ragnar
Publicado 2022

The E(2) state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H(2) Evolution

por Thorhallsson, Albert Th., Bjornsson, Ragnar
Publicado 2021

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

por Thorhallsson, Albert Th., Benediktsson, Bardi, Bjornsson, Ragnar
Publicado 2019

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

por Ghosh, Dipankar, Bjornsson, Ragnar, Damodaran, Krishna K.
Publicado 2020

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

por Gałyńska, Marta, Ásgeirsson, Vilhjálmur, Jónsson, Hannes, Bjornsson, Ragnar
Publicado 2021

Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo(3)(CO)(12)

por T P, Ragesh Kumar, Bjornsson, Ragnar, Barth, Sven, Ingólfsson, Oddur
Publicado 2017

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

por Spiller, Nico, Bjornsson, Ragnar, DeBeer, Serena, Neese, Frank
Publicado 2021

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

por Monger, Lindsey J., Razinkov, Dmitrii, Bjornsson, Ragnar, Suman, Sigridur G.
Publicado 2021

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

por Bjornsson, Ragnar, Neese, Frank, Schrock, Richard R., Einsle, Oliver, DeBeer, Serena
Publicado 2014

Resolving the structure of the E(1) state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations

por Van Stappen, Casey, Thorhallsson, Albert Thor, Decamps, Laure, Bjornsson, Ragnar, DeBeer, Serena
Publicado 2019

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

por Rees, Julian A, Bjornsson, Ragnar, Schlesier, Julia, Sippel, Daniel, Einsle, Oliver, DeBeer, Serena
Publicado 2015

Conformational Properties of 1-Halogenated-1-Silacyclohexanes, C(5)H(10)SiHX (X = Cl, Br, I): Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscop...

por Wallevik, Sunna Ó., Bjornsson, Ragnar, Kvaran, Ágúst, Jonsdottir, Sigridur, Arnason, Ingvar, Belyakov, Alexander V., Kern, Thomas, Hassler, Karl
Publicado 2013

The Spectroscopy of Nitrogenases

por Van Stappen, Casey, Decamps, Laure, Cutsail, George E., Bjornsson, Ragnar, Henthorn, Justin T., Birrell, James A., DeBeer, Serena
Publicado 2020

X-ray Absorption and Emission Spectroscopic Studies of [L(2)Fe(2)S(2)](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters

por Kowalska, Joanna K., Hahn, Anselm W., Albers, Antonia, Schiewer, Christine E., Bjornsson, Ragnar, Lima, Frederico A., Meyer, Franc, DeBeer, Serena
Publicado 2016

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

por Bjornsson, Ragnar, Delgado-Jaime, Mario U, Lima, Frederico A, Sippel, Daniel, Schlesier, Julia, Weyhermüller, Thomas, Einsle, Oliver, Neese, Frank, DeBeer, Serena
Publicado 2015

Electron interactions with the heteronuclear carbonyl precursor H(2)FeRu(3)(CO)(13) and comparison with HFeCo(3)(CO)(12): from fundamental gas phase and surface science studies to...

por P, Ragesh Kumar T, Weirich, Paul, Hrachowina, Lukas, Hanefeld, Marc, Bjornsson, Ragnar, Hrodmarsson, Helgi Rafn, Barth, Sven, Fairbrother, D Howard, Huth, Michael, Ingólfsson, Oddur
Publicado 2018

Comparative electronic structures of nitrogenase FeMoco and FeVco

por Rees, Julian A., Bjornsson, Ragnar, Kowalska, Joanna K., Lima, Frederico A., Schlesier, Julia, Sippel, Daniel, Weyhermüller, Thomas, Einsle, Oliver, Kovacs, Julie A., DeBeer, Serena
Publicado 2017

Caught in the H(inact): Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O(2)‐stable State of [FeFe] Hydrogenase

por Rodríguez‐Maciá, Patricia, Galle, Lisa M., Bjornsson, Ragnar, Lorent, Christian, Zebger, Ingo, Yoda, Yoshitaka, Cramer, Stephen P., DeBeer, Serena, Span, Ingrid, Birrell, James A.
Publicado 2020