On May 19th, HQS is hosting a webinar focused on extracting structured, reusable knowledge from data. This includes exploring how tools like HQSpectrum can assist with complex systems and challenging tasks such as impurity analysis. Register here: forms.cloud.quantumsimulations.de/hqs-webinar-...
When ratios matter, quantitative NMR is a key solution for mixture analysis. Let us examine how the ¹H NMR spectrum at 500 MHz changes from pure propanol through various concentration ratios to pure butanol. This illustrates an important challenge in qNMR: spectral overlap.
We’ve successfully computed NMR parameters for over 10,000 molecules, putting our task infrastructure to the ultimate test! 🚀 Curious about how we achieved this? Dive into our workflow in this insightful talk: www.youtube.com/watch?v=eI0S...
Proud to be at Hannover Messe, where quantum meets industry! Our CEO, Michael Marthaler, is on-site to discuss quantum simulation software for chemistry and materials science. Visit us at Hall 11, Stand B25. More info: www.hannovermesse.de
This figure highlights why NMR is such a compelling application: it combines structure determination and mixture analysis in one workflow and shows that even molecules with the same molecular formula can yield clearly distinct spectra. Check out arxiv.org/abs/2506.15426
We built a classical NMR solver that scales linearly with molecule size and then asked whether a quantum computer could do better. For most standard NMR experiments? Probably not. Check out www.youtube.com/watch?v=F9WX...
Today is the final day of the event at Analytica 2026! Stop by our Booth 509 in Hall A2 to meet the team, explore HQSpectrum, and say hello.
We're on-site at Analytica 2026! Come by Booth 509 in Hall A2 to meet our team, check out HQSpectrum, and say hi! 👋
Excited to be part of Structure 2026: Automated Interpretation of Spectroscopy Data! 🎉 Our colleagues, Dr. Sonia Álvarez Barcia and Dr. Alexander Zech, will be presenting a poster. You can find more details here: www.rsc.org/events/detai...
HQSpectrum facilitates your workflow from molecule selection to NMR spectrum calculation in just a few simple steps.
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-abstra...
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: www.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.
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: www.youtube.com/watch?v=_YaV...
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: www.youtube.com/watch?v=raGk...
Conformer generation + careful thermodynamic averaging is not a nice-to-have, but essential—especially when energetically degenerate conformers are involved.
In a recent video, two HQS colleagues break down a “tier list” of numerical methods in quantum chemistry and solid‑state physics. This was a live recording at our summer All-Company meeting in 2025, so the answers are not scripted and somewhat lighthearted.
youtu.be/ltOpQ6FwRiQ?...
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: www.youtube.com/watch?v=xnLD...
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.
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/t...
What does it take for a quantum computing use case to be more than a slide-deck promise? Check out this recorded talk from HQS CEO Dr. Michael Marthaler: www.youtube.com/watch?v=0141...
Here is our workflow to align the NMR simulation as closely as possible with the experimental results: 1. theoretical prediction, 2. global shift (referencing), and finally, 3. 'shifting the shifts' to adjust individual peaks, which can be done either manually or automatically.
This is how our story has shaped our mission: www.youtube.com/watch?v=w6Gf...
By employing our 'clustering' method to simulate the NMR spectrum of Friedelin (50 spins) and using 'Shifting-the-shifts' from HQSpectrum to align the predicted NMR spectrum with the measured one, we achieve stunning agreement: cloud.quantumsimulations.de/hqspectrum/t....
