ArticleProceedings of the National Academy of Sciences of the United States of America2017
Elucidating reaction mechanisms on quantum computers.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 83 papers.
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Who cites it
83 citing papers in PubMed.
- Classical quantum chemical solution of the FeMo-cofactor model to chemical accuracy and its implications.Science advances · 2026Article
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- Hybrid HPC and Quantum Computing Framework for Multiscale Modeling of Chemical Systems.Journal of chemical theory and computation · 2026Article
- Selecting Optimal Unrestricted Hartree-Fock Trial Wave Functions for Phaseless Auxiliary-Field Quantum Monte Carlo: Accuracy and Limitations in Modeling Three Iron-Sulfur Clusters.Journal of chemical theory and computation · 2026Article
- Utility-Scale Quantum Computational Chemistry.The journal of physical chemistry letters · 2026Review
- Mixed-PrecisionJournal of chemical theory and computation · 2026Article
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- Demonstrating real-time and low-latency quantum error correction with superconducting qubits.Nature communications · 2026Article
- How to Use Quantum Computers for Biomolecular Free Energies.Journal of chemical theory and computation · 2026Article
- Demonstration of high-fidelity entangled logical qubits using transmons.Nature communications · 2026Article
- Quantum-augmented graph differential geometry enhances accuracy in protein-protein interaction prediction.Scientific reports · 2026Article
- Quantum-classical hybrid computation of electron transfer in a cryptochrome proteinChemical science · 2026Article
- High-precision and low-depth quantum algorithm design for eigenstate problems.Science advances · 2026Article
- Quantum-machine-assisted drug discovery.npj drug discovery · 2026Review
- Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE).Journal of computational chemistry · 2026Article
- Quantum Computing and Quantum Technologies in Drug Discovery and Therapeutics: Evidence, Benchmarking, and Translational Integration.Drug design, development and therapy · 2026Review
- Unraveling Oxidative Threads: Stress, Pathology, and Resilience in Biochemistry, Molecular, and Cellular Biology (2023-2025).Current issues in molecular biology · 2025Article
- Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization.Journal of chemical theory and computation · 2025Article
- The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation.ACS physical chemistry Au · 2025Article
23 more citing papers are in PubMed but not listed here.
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5 authors.
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Abstract
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
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