iiinova — where your digital self keeps evolving

HQS Quantum Simulations @hqsquantum.bsky.social · 07/05/2026

With HQSpectrum, experimental NMR spectra can be imported seamlessly, enabling effortless comparison with physics-based predictions derived from ab initio and DFT simulations, while facilitating further analysis such as handling solvent, reference, and impurity peaks.

042

HQS Quantum Simulations @hqsquantum.bsky.social · 06/05/2026

🚀 Join our Webinar: Turning Complex Spectroscopy Data into Usable Knowledge 📅 Date: 19th May 2026 🕓 Time: 4:00 - 5:30 p.m. CET 🔗 Register here: forms.cloud.quantumsimulations.de/hqs-webinar-... Don't miss out on this opportunity to enhance your understanding!

Michael Marthaler 🇪🇺 @michaelmarthaler.bsky.social · 28/04/2026

Reposted by HQS Quantum Simulations

Join out Webinar: Turning Complex Spectroscopy Data into Usable Knowledge forms.cloud.quantumsimulations.de/hqs-webinar-...

HQS Quantum Simulations @hqsquantum.bsky.social · 30/04/2026

Inspired by the Random Phase Approximation method, our recent article demonstrates how to map molecular problems onto quantum hardware without the need to brute-force the entire Hilbert space: arxiv.org/abs/2603.09631.

arxiv.org

System-bath model for quantum chemistry

We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules...

HQS Quantum Simulations @hqsquantum.bsky.social · 28/04/2026

Unlocking quantum computing's potential requires more than hardware; it needs real-world applications like spectroscopy. Our HQS Qorrelator App and HQSpectrum are bridging quantum hardware with industrial value.

Michael Marthaler 🇪🇺 @michaelmarthaler.bsky.social · 17/04/2026

Reposted by HQS Quantum Simulations

My background is in quantum computing, but I also love building practical tools that improve everyday scientific work. With Gibbon, we turn spectroscopy data trapped in PDFs and figures into reusable digital information. This feature is coming soon.

HQS Quantum Simulations @hqsquantum.bsky.social · 23/04/2026

Theoretical simulations are essential for enhancing the insights we obtain from electronic spectroscopy, given its extensive range of applications. This serves as the driving force behind our research endeavors. Check out the full lecture here: www.youtube.com/watch?v=xnLD...

HQS Quantum Simulations @hqsquantum.bsky.social · 21/04/2026

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-...

HQS Quantum Simulations @hqsquantum.bsky.social · 16/04/2026

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.

HQS Quantum Simulations @hqsquantum.bsky.social · 14/04/2026

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...

Quantum Chemical NMR Parameters for 10,000+ Molecules — A Stress Test for HQS Tasks

HQS Quantum Simulations @hqsquantum.bsky.social · 09/04/2026

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

hannovermesse.de

HANNOVER MESSE

Auf der HANNOVER MESSE 2026 erleben Sie zukunftsweisende Technologien live: Von autonomen Robotern bis zu generativer KI. Entdecken Sie, wie KI die Industrie transformiert und neue Maßstäbe setzt.

HQS Quantum Simulations @hqsquantum.bsky.social · 07/04/2026

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

HQS Quantum Simulations @hqsquantum.bsky.social · 02/04/2026

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...

Can a Quantum Computer simulate NMR spectra better than a classical one?

HQS Quantum Simulations @hqsquantum.bsky.social · 27/03/2026

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.

HQS Quantum Simulations @hqsquantum.bsky.social · 26/03/2026

We're on-site at Analytica 2026! Come by Booth 509 in Hall A2 to meet our team, check out HQSpectrum, and say hi! 👋

HQS Quantum Simulations @hqsquantum.bsky.social · 24/03/2026

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...

rsc.org

Structure 2026: automated interpretation of spectroscopy data

The Discovery Centre, AstraZeneca, Cambridge Biomedical Campus, Cambridge, CB2 0AA, United Kingdom

023

HQS Quantum Simulations @hqsquantum.bsky.social · 19/03/2026

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

HQS Quantum Simulations @hqsquantum.bsky.social · 17/03/2026

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.

033

HQS Quantum Simulations @hqsquantum.bsky.social · 11/03/2026

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...

ppnmr.pages.gitlab.rlp.net

Kleine Büning | PPNMR Abstracts

Sonia Álvarez Barcia, Julius B. Kleine Büning, Nicklas Enenkel, Manuel Hodecker, Peter Pinski, Peter Schmitteckert, Iris Schwenk, Artur Vazigin, Florian Wullschläger, Sebastian Zanker, Alexander Zech

HQS Quantum Simulations @hqsquantum.bsky.social · 11/03/2026

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

uni-goettingen.de

PPNMR 2026 - Georg-August-Universität Göttingen

Webseiten der Georg-August-Universität Göttingen

HQS Quantum Simulations @hqsquantum.bsky.social · 10/03/2026

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.

032

HQS Quantum Simulations @hqsquantum.bsky.social · 06/03/2026

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

arxiv.org

What is a good use case for quantum computers?

Identify, Transform, Benchmark, Show Quantum Advantage (ITBQ): Evaluating use cases for quantum computers. We introduce a four-step framework for assessing quantum computing applications -- from ident...

020

HQS Quantum Simulations @hqsquantum.bsky.social · 03/03/2026

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!

HQS Quantum Simulations @hqsquantum.bsky.social · 27/02/2026

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.

141

HQS Quantum Simulations @hqsquantum.bsky.social · 24/02/2026

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?

HQS Quantum Simulations @hqsquantum.bsky.social · 18/02/2026

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

120

Reposted by HQS Quantum Simulations

Michael Marthaler 🇪🇺 @michaelmarthaler.bsky.social · 15/02/2026

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?...

youtu.be

Tier-List: Method Ranking of Computational Quantum Mechanics Methods

HQS Quantum Simulations @hqsquantum.bsky.social · 13/02/2026

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

HQS Quantum Simulations @hqsquantum.bsky.social · 10/02/2026

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...

Electron Spectroscopy Meets Quantum Computing: Peaks, Theory, and Transitions

HQS Quantum Simulations @hqsquantum.bsky.social · 06/02/2026

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.

051

HQS Quantum Simulations @hqsquantum.bsky.social · 03/02/2026

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...

HQS Quantum Simulations @hqsquantum.bsky.social · 30/01/2026

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...

HQS Quantum Simulations @hqsquantum.bsky.social · 27/01/2026

010

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.

HQS Quantum Simulations @hqsquantum.bsky.social · 20/01/2026

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....