Simulation Feature: Reaction Path Module


Our goal is to provide R&D with valuable tools so that they can leave well-trodden paths and break new ground. With our simulation platform Quantistry Lab, we have taken the first step in this direction. To enable new ideas to grow in the digital lab, we have implemented helpful features that tease out the greatest possible potential from the simulations.

That's why we proudly present the feature: Reaction Path Module.

The fact that one can use automated simulations of reaction paths is anything but self-evident and a real benefit, because even the preparations for this are complex and require specific expertise.

And it gets even better: While the reaction path shows the most energetically favorable path from the reactant to the product, the representation can also show further information beyond the three points "reactant - transition state - product". The reaction path is interactive, so the process can be followed live step by step and the individual points along the path can be clicked on for detailed information.

These insights at the quantum chemical level offer a new perspective for thinking differently about processes and make creative decisions when it comes to optimizations.

Possible applications:

  • Insights into surface reactions

  • Optimization of catalysts

  • Get a deeper understanding of reaction mechanisms

Our simulations provide exciting answers to unusual questions and give new impetus to scientific curiosity so that real innovations can emerge.