Fighting Drug Trafficking With Quantum Chemistry
September 19, 2023
This endeavor leverages intelligent data matching, artificial intelligence, and quantum chemical simulations to attain this goal.
The culmination of these leading-edge techniques ultimately enables the generation of legally sound and defensible statements for use in court.
[*The acronym NPS VeriQon stands for "Software-supported Structure Validation and Authenticity Verification for New Psychoactive Substances to Optimize International Data Exchange".]
The Contribution of Quantum Chemical Simulations
Quantum chemical simulations are a powerful tool to support the discovery, investigation, synthesis, and characterization of molecular systems, as demonstrated by our Digital Organic Chemist.
In this particular project, the aim of our Density Functional Theory (DFT)-based calculations is to provide an effective and accurate methodology for predicting the spectral fingerprint of a molecular system.
We have heavily employed state-of-the-art approaches, along with a more sophisticated method that allows us to simulate a temperature-weighted spectral fingerprint.
Essentially, we can account for temperature effects and different conformers to produce a "statistical" spectral analysis. This allows a reliable spectral characterization of the molecular system of interest.
Paracetamol Spectral Fingerprint – QuantistryLab
Quantistry as a Supporter
Quantistry is proud to be a part of the NPS VeriQon project and is committed to its success. The project is funded by the German Federal Ministry of Education and Research (KMU-innovativ: Research for Civil Security) over a period of three years (July 2022 - June 2025).
For more information, https://nps-veriqon.de/.
Dive Deeper
A Software Developer Among Scientists: A Coffee with Clemens
In our "A Coffee with…" interview series, we give the floor to our awesome colleagues. This time, Clemens takes center stage and sheds light on the development of our R&D simulation platform, QuantistryLab.
The Largest Batteries in the World
These energetic titans which are pivotal in managing supply and demand, stabilizing grids, and maximizing the use of renewable sources. We've looked around the globe to introduce you to the largest batteries out there.
Simulations of Chemical Reactions: The Digital Organic Chemist
Have you ever hit a dead end in your quest for scientific discovery? Don't fret, we at Quantistry understand the feeling. Overcoming that challenge was the driving force behind the creation of our simulation platform for R&D - QuantistryLab.
Deloitte’s Quantum Climate Challenge 2023
Imagine using the power of quantum technology to tackle one of the hardest and most pressing challenges of our time: Climate Change.
Want to Tap Into Quantum and AI Power?
At Quantistry, we’ve built the world’s most intuitive cloud-native simulation platform. It’s not just a software–it’s a holistic solution that helps you boost your R&D success.
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