ArticleNature chemistry2019
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations.
Article in Nature chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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30 citing papers in PubMed, 96 citations in OpenAlex.
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- Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys.Journal of chemical theory and computation · 2026Article
- Iron accumulation dynamics in Nostoc sp. PCC 7120: extent of biosorption in batch and continuous reactors.Biotechnology for biofuels and bioproducts · 2026Article
- Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians.Journal of chemical theory and computation · 2025Article
- A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases.Journal of chemical theory and computation · 2025Article
- Iron-sulfur clusters: the road to room temperature.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2025Review
- Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.Nature communications · 2025Article
- Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters.The journal of physical chemistry. A · 2023Article
- An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes.Journal of chemical theory and computation · 2023Article
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations.Journal of chemical theory and computation · 2023Review
- Magnetic Interactions in a [Co(II)Journal of chemical theory and computation · 2023Article
- On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond.The Journal of chemical physics · 2023Article
- Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry.Nature communications · 2023Article
- Accurate non-covalent interaction energies on noisy intermediate-scale quantum computersChemical science · 2023Article
- Biological nitrogen fixation in theory, practice, and reality: a perspective on the molybdenum nitrogenase system.FEBS letters · 2023Review
- Role of Serine Coordination in the Structural and Functional Protection of the Nitrogenase P-Cluster.Journal of the American Chemical Society · 2022Article
- Article
- The Chromium Dimer: Closing a Chapter of Quantum Chemistry.Journal of the American Chemical Society · 2022Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and FeMo cofactor, each containing eight Fe atoms, have eluded detailed characterization of their electronic properties. We report on the low-energy electronic states of the P-cluster in three oxidation states through exhaustive many-electron wavefunction simulations enabled by new theoretical methods. The energy scales of orbital and spin excitations overlap, yielding a dense spectrum with features that we trace to the underlying atomic states and recouplings. The clusters exist in superpositions of spin configurations with non-classical spin correlations, complicating interpretation of magnetic spectroscopies, whereas the charges are mostly localized from reorganization of the cluster and its surroundings. On oxidation, the opening of the P-cluster substantially increases the density of states, which is intriguing given its proposed role in electron transfer. These results demonstrate that many-electron simulations stand to provide new insights into the electronic structure of the nitrogenase cofactors.
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