Bardi Benediktsson

Bardi Benediktsson

Technical University of Denmark - Kongens Lyngby / Denmark
Natural Sciences / Chemical Sciences
AD Scientific Index ID: 5242925
Danmarks Tekniske Universitet
person_outline Bardi Benediktsson's MOST POPULAR ARTICLES
1-) QM/MM study of the nitrogenase MoFe protein resting state: Broken-symmetry states, protonation states, and QM region convergence in the FeMoco active siteB Benediktsson, R BjornssonInorganic chemistry 56 (21), 13417-13429, 2017862017
2-) QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structureB Benediktsson, AT Thorhallsson, R BjornssonChemical communications 54 (53), 7310-7313, 2018632018
3-) A model for dinitrogen binding in the E 4 state of nitrogenaseAT Thorhallsson, B Benediktsson, R BjornssonChemical science 10 (48), 11110-11124, 2019502019
4-) Analysis of the geometric and electronic structure of spin-coupled iron–sulfur dimers with broken-symmetry DFT: implications for FeMocoB Benediktsson, R BjornssonJournal of Chemical Theory and Computation 18 (3), 1437-1457, 2022342022
5-) Quantum mechanics/molecular mechanics study of resting-state vanadium nitrogenase: molecular and electronic structure of the iron–vanadium cofactorB Benediktsson, R BjornssonInorganic Chemistry 59 (16), 11514-11527, 2020342020