Modeling Carbon Capture Using Qrunch

Carbo capture is an important lever in reducing CO₂ emissions from hard-to-abate sectors such as steel and cement. Among emerging technologies, direct air capture offers a compelling route, but designing efficient capture materials
requires deep insight into reaction mechanisms at the molecular level.

In this upcoming Kvantify Qrunch webinar, Dr. Patrick Ettenhuber will explore how quantum chemistry and quantum computing can help unlock the potential of the porous material COF-999, a promising candidate for CO₂ capture. Dr. Ettenhuber will show how to load the COF-999 structure in Qrunch, prepare it for calculations, and run quantum-chemistry evaluations using Qrunch’s builders and calculators. The webinar will illustrate how Qrunch handles large periodic or framework-like systems in a simplified way, guiding the user through defining the model, choosing appropriate computation settings, and executing an energy or property calculation.

The webinar will take place March 4 at 15:00–15:40.

What to Expect

• A walkthrough of CO₂ capture chemistry in COF-999
• Transition state analysis with Qrunch and FAST-VQE
• A comparison of simulator vs. real quantum hardware performance
• Practical insights into quantum-enabled materials modeling

Read more about this use case at Qrunch showcases.

Who Should Join

Computational chemists, quantum scientists, drug discovery researchers, and R&D leaders interested in quantum-enabled molecular simulation are invited to join. No prior experience with quantum computing is required.

About Qrunch

Qrunch is Kvantify’s novel quantum technology, which makes running chemistry calculations on real quantum computers easier, faster, and more accessible than ever. Over the course of five episodes, our quantum experts will guide participants through Qrunch’s capabilities, demonstrate hands-on usage, and share real-world applications where Qrunch has already delivered value.