| 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 | 98 | 2017 |
| 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 | 68 | 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 | 62 | 2019 |
| Quantum mechanics/molecular mechanics study of resting-state vanadium nitrogenase: molecular and electronic structure of the iron–vanadium cofactor B Benediktsson, R Bjornsson Inorganic Chemistry 59 (16), 11514-11527, 2020 | 36 | 2020 |
| Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco B Benediktsson, R Bjornsson Journal of Chemical Theory and Computation 18 (3), 1437-1457, 2022 | 35 | 2022 |
| Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation M Strandgaard, J Seumer, B Benediktsson, A Bhowmik, T Vegge, ... PeerJ physical chemistry 5, e30, 2023 | 8 | 2023 |
| OM-Diff: inverse-design of organometallic catalysts with guided equivariant denoising diffusion F Cornet, B Benediktsson, B Hastrup, MN Schmidt, A Bhowmik Digital Discovery 3 (9), 1793-1811, 2024 | 4 | 2024 |
| Structural correlations of nitrogenase active sites using nuclear resonance vibrational spectroscopy and QM/MM calculations C Van Stappen, B Benediktsson, A Rana, A Chumakov, Y Yoda, ... Faraday Discussions 243, 253-269, 2023 | 4 | 2023 |
| Materials funnel 2.0–data-driven hierarchical search for exploration of vast chemical spaces RO Ochoa, B Benediktsson, R Sechi, PB Jørgensen, A Bhowmik Journal of Materials Chemistry A 11 (48), 26551-26561, 2023 | 3 | 2023 |
| Inverse-design of organometallic catalysts with guided equivariant diffusion FRJ Cornet, B Benediktsson, BA Hastrup, A Bhowmik, MN Schmidt 37th Annual Conference on Neural Information Processing Systems, 2023 | 2 | 2023 |
| Equivariant conditional diffusion model for exploring the chemical space around Vaska’s complex F Cornet, P Deshmukh, B Benediktsson, MN Schmidt, A Bhowmik 38th Conference on Neural Information Processing Systems, 2024 | | 2024 |
| Introducing Materials Funnel 2.0-hierarchical search in infinite chemical space RO Ochoa, B Benediktsson, PB Jørgensen, A Bhowmik | | 2023 |
| Supplementary Material: Materials Funnel 2.0-Data-driven hierarchical search for exploration of vast chemical spaces RO Ochoa, B Benediktsson, R Sechi, PB Jørgensen, A Bhowmika | | |
Ragnar BjörnssonCEA Researcher, Laboratoire Chimie et Biologie des Métaux, CEAVerified email at cea.fr
