HQS Quantum Simulations

Could PAO4 Isoalkane be a useful benchmark for quantum simulation of NMR spectra? PAO 4 is a low-viscosity polyalphaolefin (PAO) base oil: a highly branched, saturated isoparaffinic hydrocarbon fluid used in automotive and transmission fluids, hydraulic and compressor oils, gear oils, greases, and other high-performance lubricants. Its branched structure contributes to properties such as good low-temperature flow and a high viscosity index. The branched three-arm structure shown here also makes PAO4 Isoalkane an interesting NMR benchmark. With a strongly connected network of more than 50 spins, it goes beyond a simple one-dimensional spin system. A 1D ¹H spectrum can still very likely be calculated classically. But a 2D experiment such as COSY may be considerably more challenging. This makes the standard COSY spectrum of PAO4_Isoalkane a promising target for investigating whether quantum methods could eventually offer an advantage. We will soon publish the corresponding spin Hamiltonian, together with more information about the exact time evolution we aim to calculate. This work builds on our preprint, “Can a Quantum Computer Simulate Nuclear Magnetic Resonance Spectra Better than a Classical One?” https://lnkd.in/e9SNGDpN #NMR #Spectroscopy #QuantumComputing #HQSSpectrumTools Read more on our use case classification here: https://lnkd.in/ekMDYQmX Read more about our work on the RPA https://lnkd.in/ehGa4KaF Free NMR spectroscopy software: https://lnkd.in/e2f2avp2

You can now try HQSpectrum directly in your browser. No registration required. Try it here: https://lnkd.in/ed9HtcMN Select a sample molecule from the built-in list, choose the spectrometer frequency, and run an ab-initio NMR simulation in just a few clicks. The demo lets you explore how HQSpectrum calculates a physics-based reference spectrum and how individual nuclei contribute to the final result. It is a simple way to see the underlying NMR simulation workflow before starting a trial or analysing your own structures. #HQSpectrum #NMR #HQS #AnalyticalChemistry #ComputationalChemistry

Why is NMR a credible quantum computing use case? NMR is not just an important analytical method. At its core, NMR involves the behaviour and time evolution of interacting nuclear spins. This gives it a natural connection to quantum simulation. That does not mean that every NMR problem automatically requires a quantum computer. Classical NMR simulation methods remain essential and must be treated as serious benchmarks. But for sufficiently complex spin systems, quantum computers may offer a credible route to representing quantum correlations and simulating dynamics that become increasingly difficult to handle classically. This makes NMR a useful example of the ITBQ framework: Identify: NMR has clear scientific and industrial value. Transform: NMR problems can be formulated as spin Hamiltonians and quantum time-evolution tasks. Benchmark: Strong classical solvers provide the necessary baseline. Show Quantum Advantage: The question is whether quantum hardware can provide a meaningful benefit at relevant system sizes. The important point is not to claim quantum advantage too early. It is to define a clear, testable path towards it. Among other things, we'll discuss this at the Quantum Frontiers in NMR Summit 2026, taking place from November 17 to 19 in Karlsruhe, Germany. The summit brings together NMR researchers, analytical chemistry professionals, industry experts, and quantum computing specialists to discuss where quantum advantage for NMR may emerge, what still needs to be benchmarked, and which challenges remain. Learn more and register: https://lnkd.in/euWYkKYk #NMR #QuantumComputing #ComputaionalChemistry #HQS

Same molecule. Same quantum computing hardware. What do you see in frequency domain that you don't see in time domain? This is the second post in our series on computing UV/Vis absorption spectra on real quantum computing hardware using our System-Bath model. If you missed the first one, we ran thiophene on the IQM Garnet processor and looked at the dipole susceptibility in the time domain. Now we are in frequency space, and it gets more interesting. The plot shows three curves, three different stories. The black curve is the exact reference spectrum, calculated directly in energy space via the Lehmann representation. No time evolution, no approximations. This is the target. The red dashed curve is the Krylov spectrum after the star-to-chain mapping. It represents the best result achievable for this model in a noise-free simulation. Peak positions and amplitudes agree well with the reference. But look around 4 eV: a small negative dip appears. Not a physical signal. It is an artifact of the approximation used to prepare the initial state for the quantum computer. It is already there before any hardware noise enters the picture. The green dotted curve is the quantum computing result on IQM Garnet hardware. Qualitatively it agrees with both classical references. The position of the first absorption peak is correctly reproduced. Amplitude is damped, as expected. And the negative dip reappears, this time as a combined signature of the initial state approximation and hardware noise. That negative dip is actually informative. It tells you exactly where the method still has room to grow. Initial state preparation is an open problem, and one we are actively working on. So why post this and not write a paper? This is a beginning, not an end. We want to show what is possible right now, not what is perfect. And where it is going, maybe with your contribution. If you are working on molecular spectra and want to explore whether this approach fits your system, reach out. We are happy to dig into it together. #HQS #QuantumComputing #Spectroscopy #ComputationalChemistry #SpecTechular

#HQSpam. Still not the most elegant hashtag. Still the easiest way to keep up. Every two weeks, one post with what is new at HQS. Releases, events, content, and everything in between. Here is what is new this time: 🔸 HQSpectrum Updates: The latest HQSpectrum update focuses on a smoother and more reliable user experience. HQSpectrum now supports single sign-on across its web applications. Sign in once and move between the main platform and the molecule drawing tool without logging in again. This removes an interruption from the workflow between structure input and spectrum analysis. Selecting the nuclei included in a spectrum calculation is now more intuitive as well. Each isotope appears as a clearly labelled selection option, so users can immediately see which nuclei are included and exclude those they do not want to calculate, such as exchangeable protons. The release also includes general stability improvements and minor bug fixes. Try the NMR analysis software HQSpectrum for free: https://lnkd.in/ed-_Twz3 🔸 New Speakers Confirmed for the Quantum Frontiers in NMR Summit 2026 The speaker programme for the Quantum Frontiers in NMR Summit continues to grow. We are pleased to welcome two additional speakers: 🤖 Tom O’Brien, Staff Research Scientist at Google Quantum AI 🫧 Alec Owens, Research Scientist at Quantinuum They join Jens Anders, Leonid Grunin, Coralie Leonard, Guy Lippens, and Michael Marthaler in discussing where quantum computing can create a real advantage for #NMR. The full agenda will be published soon. 🔸 Final Day for Early Bird Tickets Today is the final day to secure an Early Bird Ticket for the Quantum Frontiers in NMR Summit 2026. Join us in Karlsruhe from November 17 to 19 for three days of keynotes, discussions, and networking at the intersection of quantum science and NMR. Early Bird Tickets are available for 100 EUR net, excl. VAT, until the end of today, August 31. From September 1, the regular ticket price is 150 EUR net, excl. VAT. Seats are limited. Register here: https://lnkd.in/euWYkKYk Next HQSpam in two weeks. In the meantime, keep an eye on #SpecTechular, #HQSnack, #HQSpectrum and #QuantumAlarm for everything in between. #QuantumComputing #HQS

A new paid HQSpectrum subscription now includes your ticket to the Quantum Frontiers in NMR Summit 2026. Subscribe to a paid HQSpectrum plan by September 30, 2026 and receive one complimentary ticket to the summit in Karlsruhe, taking place from November 17 to 19, 2026. HQSpectrum supports physics-based NMR spectrum prediction, experimental spectrum comparison, verification, and reporting in one browser-based workflow. The summit brings together NMR researchers, analytical chemistry professionals, and quantum computing experts to discuss where quantum computing can create a real advantage for NMR. The offer applies to new paid HQSpectrum subscriptions only and is subject to ticket availability. Start your HQSpectrum subscription: https://lnkd.in/ed-_Twz3 Learn more and register for the summit:https://lnkd.in/euWYkKYk #NMR #AnalyticalChemistry #QuantumComputing #HQS #NMRSummit2026

The familiar NMR spectrum with peaks is not measured directly. After the radio-frequency pulse, the sample produces an oscillating signal that decays over time. This raw measurement is called the free induction decay, or FID. The Fourier transform then converts the FID into the frequency-domain spectrum that chemists use for interpretation. It is the mathematical step that turns a time signal into the peaks used to identify chemical environments in a molecule. From FID to peaks, this is one of the central steps behind every NMR spectrum. Learn more: https://lnkd.in/eqEd8dsQ #HQS #NMR #ComputationalChemistry #AnalyticalChemistry #HQSnack

When will quantum computing deliver its first real, industrially relevant application? Iris Schwenk, who co-founded HQS Quantum Simulations back in 2017, speaks about this in a new BNN interview. She shares what drove her and her co-founders to start #HQS, how she balances an ambitious career with family life, and what it takes to attract great people to a deep tech startup. And of course, this very question, finding the point where #QuantumComputing creates genuine value for industry, is what inspired the founding of HQS and remains at the heart of everything we do today. Read the full version: https://lnkd.in/edjXprDK

Five days left to secure your Early Bird Ticket for the Quantum Frontiers in NMR Summit 2026. From November 17 to 19, researchers, NMR specialists, industry professionals, and quantum computing experts will meet in Karlsruhe to discuss a central question: where can quantum computing create a real advantage for NMR? The summit brings together keynote talks, scientific discussion, and networking across the NMR and quantum communities. Confirmed speakers include Jens Anders, Leonid Grunin, Coralie Leonard, Guy Lippens, and Michael Marthaler. The full agenda will be published soon on our webpage: https://lnkd.in/euWYkKYk Early Bird Tickets are available for 100 EUR net, excl. VAT, until August 31, 2026. From September 1, the regular ticket price is 150 EUR net, excl. VAT. Seats are limited. Register now: https://lnkd.in/ePTjFXJj #NMR #QuantumComputing #AnalyticalChemistry #NMR #HQS

Benchtop NMR is most useful when the measured spectrum can be compared to a realistic reference with confidence. We recently worked with experimental 125 MHz spectra of eugenol and ibuprofen provided by Q Magnetics and analysed them in HQSpectrum. Thank you to the Q Magnetics team for sharing the data and for the constructive discussions around practical benchtop NMR workflows. For both molecules, the workflow starts with the measured spectrum and a physics-based prediction. HQSpectrum supports the comparison by aligning the spectra, refining chemical shifts where needed, reviewing assignments, and providing quantitative indicators of how well prediction and experiment agree. This is particularly relevant at benchtop field strengths, where overlapping signals and more complex multiplet patterns can make a visual comparison alone less reliable. The objective is not to replace experimental NMR, but to make its interpretation more transparent, reproducible, and easier to document. Eugenol and ibuprofen are familiar examples, but the underlying question applies much more broadly: how can NMR software help turn a measurement into a result that can be checked, shared, and trusted? Find out more about HQSpectrum: https://lnkd.in/eqEd8dsQ #NMR #AnalyticalChemistry #HQSpectrum #HQS