HQS Quantum Simulations
@hqs-quantum-sim.bsky.social
HQS Quantum Simulations is developing software solutions to bridge the gap between theoretical research and industrial applications, particularly in life sciences, chemistry, and pharmaceuticals.
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.
February 6, 2026 at 1:10 PM
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...
February 3, 2026 at 10:47 AM
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...
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.
January 27, 2026 at 9:41 AM
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.
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....
January 20, 2026 at 1:02 PM
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...
January 15, 2026 at 9:07 AM
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...