@hqs-quantum-sim
HQS Quantum Simulations is developing software solutions to bridge the gap between theoretical research and industrial applications, particularly in life sciences, chemistry, and pharmaceuticals.
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!
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?
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....
The NMR spectroscopy measurements can shift from one measurement to another due to experimental conditions. This is why our concept of 'shifting-the-shifts' in HQSpectrum is essential for you: cloud.quantumsimulations.de/hqspectrum/t...
Friedelin is a chemical compound with a spin Hamiltonian that includes 50 spins. Why does our software find it relatively easy to determine its nuclear magnetic resonance spectroscopy using classical computers? Check out cloud.quantumsimulations.de/hqspectrum/t...
We are excited to be among the first users, accessing the Qsolid Quantum Computer via Jülich Supercomputing Centre’s infrastructure. Read more here: www.q-solid.de/news/milesto...
