Quantinuum, in partnership with @​HQSQuantum, has delivered what we believe to be the most accurate large-scale quantum simulation of nuclear magnetic resonance (NMR) to date—advancing a powerful tool for computational chemistry. NMR reveals molecular structures and chemical environments, making it essential to fields ranging from drug discovery to battery development. But interpreting NMR spectra requires simulations of interacting nuclear spins, and the cost of exact classical simulation grows exponentially with every additional particle. Quantum computers offer a natural alternative. In this work, we reproduced the complete NMR computational pipeline: • Constructing the nuclear spin Hamiltonian • Compiling efficient quantum circuits • Executing the simulation on quantum hardware • Reconstructing the final proton NMR spectrum The resulting spectrum closely matched emulator and classical-reference calculations while reproducing important spectroscopic features that previous quantum-hardware demonstrations did not capture. This result was enabled by the defining strengths of Quantinuum’s trapped-ion systems: high-fidelity gates, all-to-all connectivity, and effective error suppression. Together, these capabilities preserved chemically meaningful features through the deep circuits required for large Hamiltonian simulation. From identifying drug candidates to designing better battery materials, accurate NMR simulation could open valuable new paths for scientific discovery. Quantum computers are moving beyond isolated calculations—and toward complete scientific workflows. Read more in our blogpost here: ↧ Simulating NMR on a Quantum Computer: A Step Toward Practical Quant... In our latest work, we demonstrate the most accurate large-scale digital NMR simulation performed o