| Identification of a spin-coupled Mo (III) in the nitrogenase iron–molybdenum cofactor R Bjornsson, FA Lima, T Spatzal, T Weyhermueller, P Glatzel, E Bill, ... Chemical Science 5 (8), 3096-3103, 2014 | 199 | 2014 |
| Nudged elastic band method for molecular reactions using energy-weighted springs combined with eigenvector following V Ásgeirsson, BO Birgisson, R Bjornsson, U Becker, F Neese, C Riplinger, ... Journal of chemical theory and computation 17 (8), 4929-4945, 2021 | 156 | 2021 |
| The spectroscopy of nitrogenases C Van Stappen, L Decamps, GE Cutsail III, R Bjornsson, JT Henthorn, ... Chemical reviews 120 (12), 5005-5081, 2020 | 149 | 2020 |
| Revisiting the Mössbauer isomer shifts of the FeMoco cluster of nitrogenase and the cofactor charge R Bjornsson, F Neese, S DeBeer Inorganic chemistry 56 (3), 1470-1477, 2017 | 144 | 2017 |
| NMR spectroscopic and theoretical analysis of a spontaneously formed Lys–Asp isopeptide bond RM Hagan, R Björnsson, SA McMahon, B Schomburg, V Braithwaite, ... Angewandte Chemie 122 (45), 8599-8603, 2010 | 122 | 2010 |
| The Fe–V cofactor of vanadium nitrogenase contains an interstitial carbon atom JA Rees, R Bjornsson, J Schlesier, D Sippel, O Einsle, S DeBeer Angewandte Chemie International Edition 54 (45), 13249-13252, 2015 | 101 | 2015 |
| The discovery of Mo (III) in FeMoco: reuniting enzyme and model chemistry R Bjornsson, F Neese, RR Schrock, O Einsle, S DeBeer JBIC Journal of Biological Inorganic Chemistry 20, 447-460, 2015 | 101 | 2015 |
| Comparative electronic structures of nitrogenase FeMoco and FeVco JA Rees, R Bjornsson, JK Kowalska, FA Lima, J Schlesier, D Sippel, ... Dalton Transactions 46 (8), 2445-2455, 2017 | 88 | 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 B Benediktsson, R Bjornsson Inorganic chemistry 56 (21), 13417-13429, 2017 | 87 | 2017 |
| Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects R Bjornsson, I Arnason Phys. Chem. Chem. Phys. 11 (39), 8689-8697, 2009 | 82 | 2009 |
| X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron … JK Kowalska, AW Hahn, A Albers, CE Schiewer, R Bjornsson, FA Lima, ... Inorganic chemistry 55 (9), 4485-4497, 2016 | 79 | 2016 |
| High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory FA Lima, R Bjornsson, T Weyhermüller, P Chandrasekaran, P Glatzel, ... Physical Chemistry Chemical Physics 15 (48), 20911-20920, 2013 | 74 | 2013 |
| QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure B Benediktsson, AT Thorhallsson, R Bjornsson Chemical communications 54 (53), 7310-7313, 2018 | 63 | 2018 |
| A model for dinitrogen binding in the E 4 state of nitrogenase AT Thorhallsson, B Benediktsson, R Bjornsson Chemical science 10 (48), 11110-11124, 2019 | 51 | 2019 |
| Modeling molecular crystals by QM/MM: self-consistent electrostatic embedding for geometry optimizations and molecular property calculations in the solid R Bjornsson, M Bühl Journal of Chemical Theory and Computation 8 (2), 498-508, 2012 | 51 | 2012 |
| Conformational Properties of 1-Silyl-1-Silacyclohexane, C5H10SiHSiH3: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum … SO Wallevik, R Bjornsson, A Kvaran, S Jonsdottir, I Arnason, AV Belyakov, ... The Journal of Physical Chemistry A 114 (5), 2127-2135, 2010 | 48 | 2010 |
| Caught in the Hinact: Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2‐stable State of [FeFe] Hydrogenase P Rodríguez‐Maciá, LM Galle, R Bjornsson, C Lorent, I Zebger, Y Yoda, ... Angewandte Chemie International Edition 59 (38), 16786-16794, 2020 | 47 | 2020 |
| Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase R Bjornsson, MU Delgado‐Jaime, FA Lima, D Sippel, J Schlesier, ... Zeitschrift für anorganische und allgemeine Chemie 641 (1), 65-71, 2015 | 45 | 2015 |
| Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: Gas electron diffraction, low-temperature NMR, temperature … SÓ Wallevik, R Bjornsson, Á Kvaran, S Jonsdottir, GV Girichev, ... Journal of Molecular Structure 978 (1), 209-219, 2010 | 43 | 2010 |
| Resolving the structure of the E 1 state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations C Van Stappen, AT Thorhallsson, L Decamps, R Bjornsson, S DeBeer Chemical Science 10 (42), 9807-9821, 2019 | 39 | 2019 |
Ingvar ArnasonProfessor of Chemistry, University of IcelandVerified email at hi.is
