HQS Quantum Simulations

HQSpectrum facilitates your workflow from molecule selection to NMR spectrum calculation in just a few simple steps.

You can meet us at the analytica 2026

Two Alcohols, One Spectrum: NMR analysis of a mixture of ethanol and 2-propanol reveals characteristic regions of the spectrum corresponding to each component. However, the analysis becomes more complex in regions where the signals overlap.

Our colleague Julius B. Kleine Büning will be presenting at this year’s conference on 'Praktische Probleme der NMR-Spektroskopie,' which will take place on March 17 and 18, 2026, at the University of Göttingen: ppnmr.pages.gitlab.rlp.net/ppnmr-abstract…

We are proud sponsors of PPNMR 2026. Supporting a community-driven conference that brings together experts from academia and industry is something we truly value. Source: uni-goettingen.de/de/702436.html

Great NMR analysis starts with one thing: getting your molecule in — fast and easy. That’s exactly what HQSpectrum’s simple molecule input is designed for.

🌟Happy International Women’s Day! Today, we celebrate the achievements of women in science and technology. A perfect occasion to share the third part of our series on metaphors in quantum computing with Marina Walt (@HeiQuSim). Discover how she is advancing quantum technologies.

What is a good use case for quantum computers? we introduce ITBQ: a practical framework to Identify an industry problem, Transform it into a quantum-ready formulation, Benchmark it with the best classical methods, and only then Show Quantum Advantage: arxiv.org/abs/2506.15426

HQSpectrum is now live! Whether you’re working in pharma, chemistry, life sciences, or materials science: if NMR is part of your workflow, HQSpectrum was built for you. Enjoy 10% off for the first 1,000 customers until March 15!

Full talk: youtube.com/watch?v=_YaVmX…

Simulating realistic NMR spectra can be computationally intensive as systems grow. Our approach: compute spectra in the frequency domain, exploit symmetries, and use spin clustering with adaptive grids to dramatically reduce computation time —from hours to minutes on a laptop.

Triphenylphosphine oxide is an unusually challenging molecule to simulate due to its high symmetry and heteronuclear coupling to phosphorus (read more: arXiv:2508.06448). How would the spectrum appear if we removed the effects of the phosphorus couplings?

Watch the full lecture : youtube.com/watch?v=raGkw4…

Conformer generation + careful thermodynamic averaging is not a nice-to-have, but essential—especially when energetically degenerate conformers are involved.

2/2 What do LEGO bricks have to do with quantum computing? 🧱⚛️ Discover how Kirsten Bark (@HeiQuSim) brings the LEGO metaphor into the quantum world. #WorldComputerDay #QUANTUM

We leverage our software, Spin Mapper, initially developed for the analysis of magnetic systems, as a refined and principled instrument for radical diagnostics : arxiv.org/abs/2404.18787

Check out this recorded talk from our November workshop to discover the fascinating intersection of electron spectroscopy and quantum computing: youtube.com/watch?v=xnLD5N…

To simulate NMR spectra of organic molecules such as propofol, conformer sampling is crucial. Our conformer post-processing improves automatic treatment of degenerate structures, producing spectra that better match experimental results by Merck KGaA, Darmstadt, Germany.

Connecting spectrum and structure with quantum‑mechanics‑based NMR simulation & analysis. Meet us in Munich Mar 24–27, 2026: Booth 509, Hall A2. Book a demo: hqspectrum@quantumsimulations.de #analytica2026 #NMR #spectroscopy #chemistry #labautomation

NMR analysis on a new level: We’re launching HQSpectrum at the end of February—and #analytica 2026 will be the first trade show where you can see it live. Until then, check out the trial version: cloud.quantumsimulations.de/hqspectrum/tri…